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 3e1k_1_B DATA FIRST_RESID 847 DATA SEQUENCE LFNTTTMDDV YNYI 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 847 L HA 0.000 nan 4.340 nan 0.000 0.249 847 L C 0.000 176.560 176.870 -0.516 0.000 1.165 847 L CA 0.000 54.663 54.840 -0.295 0.000 0.813 847 L CB 0.000 41.977 42.059 -0.137 0.000 0.961 848 F N 1.976 121.919 119.950 -0.012 0.000 2.507 848 F HA 0.512 5.039 4.527 0.000 0.000 0.328 848 F C 0.048 175.838 175.800 -0.017 0.000 1.136 848 F CA -0.588 57.403 58.000 -0.015 0.000 0.930 848 F CB 1.746 40.736 39.000 -0.015 0.000 1.166 848 F HN 0.387 nan 8.300 nan 0.000 0.436 849 N N 1.795 120.569 118.700 0.124 0.000 2.602 849 N HA 0.261 5.001 4.740 -0.000 0.000 0.238 849 N C -0.185 175.366 175.510 0.068 0.000 1.084 849 N CA -0.264 52.824 53.050 0.064 0.000 0.952 849 N CB 0.727 39.226 38.487 0.021 0.000 1.244 849 N HN 0.670 nan 8.380 nan 0.000 0.512 850 T N -1.720 112.872 114.554 0.063 0.000 2.897 850 T HA 0.396 4.746 4.350 -0.000 0.000 0.278 850 T C 0.397 175.093 174.700 -0.007 0.000 0.981 850 T CA -0.755 61.361 62.100 0.027 0.000 0.973 850 T CB 0.991 69.863 68.868 0.007 0.000 1.092 850 T HN 0.081 nan 8.240 nan 0.000 0.543 851 T N 2.305 116.843 114.554 -0.026 0.000 2.749 851 T HA 0.430 4.780 4.350 -0.000 0.000 0.295 851 T C -0.053 174.617 174.700 -0.050 0.000 0.936 851 T CA -0.201 61.871 62.100 -0.046 0.000 1.060 851 T CB 0.422 69.255 68.868 -0.057 0.000 0.904 851 T HN 0.711 nan 8.240 nan 0.000 0.500 852 T N 4.590 119.113 114.554 -0.052 0.000 2.837 852 T HA 0.188 4.538 4.350 -0.000 0.000 0.285 852 T C 1.431 176.078 174.700 -0.090 0.000 0.984 852 T CA -0.782 61.282 62.100 -0.060 0.000 1.049 852 T CB 1.228 70.072 68.868 -0.040 0.000 0.947 852 T HN 0.521 nan 8.240 nan 0.000 0.472 853 M N 2.519 122.039 119.600 -0.134 0.000 2.080 853 M HA -0.116 4.364 4.480 -0.000 0.000 0.260 853 M C 1.532 177.679 176.300 -0.255 0.000 1.068 853 M CA 1.809 56.963 55.300 -0.244 0.000 1.109 853 M CB -0.785 31.618 32.600 -0.329 0.000 1.342 853 M HN 0.554 nan 8.290 nan 0.000 0.405 854 D N 0.653 120.961 120.400 -0.154 0.000 2.154 854 D HA -0.207 4.433 4.640 -0.000 0.000 0.190 854 D C 1.525 177.849 176.300 0.039 0.000 1.003 854 D CA 1.939 55.916 54.000 -0.039 0.000 0.849 854 D CB -0.535 40.268 40.800 0.004 0.000 0.942 854 D HN 0.470 nan 8.370 nan 0.000 0.446 855 D N 0.099 120.507 120.400 0.013 0.000 2.088 855 D HA -0.133 4.507 4.640 -0.000 0.000 0.191 855 D C 2.400 178.755 176.300 0.093 0.000 0.992 855 D CA 0.648 54.676 54.000 0.047 0.000 0.831 855 D CB -0.882 39.910 40.800 -0.012 0.000 0.973 855 D HN 0.045 nan 8.370 nan 0.000 0.447 856 V N 0.781 120.709 119.914 0.024 0.000 2.280 856 V HA -0.342 3.778 4.120 -0.000 0.000 0.258 856 V C 2.356 178.584 176.094 0.223 0.000 1.081 856 V CA 1.805 64.143 62.300 0.062 0.000 1.070 856 V CB -0.666 31.139 31.823 -0.029 0.000 0.666 856 V HN 0.213 nan 8.190 nan 0.000 0.450 857 Y N 0.863 121.196 120.300 0.055 0.000 2.165 857 Y HA -0.194 4.356 4.550 -0.000 0.000 0.286 857 Y C 2.549 178.491 175.900 0.070 0.000 1.155 857 Y CA 1.275 59.406 58.100 0.053 0.000 1.164 857 Y CB -0.995 37.487 38.460 0.036 0.000 0.978 857 Y HN 0.455 nan 8.280 nan 0.000 0.513 858 N N -0.835 118.024 118.700 0.265 0.000 2.028 858 N HA -0.240 4.500 4.740 -0.000 0.000 0.194 858 N C 1.875 177.501 175.510 0.193 0.000 1.050 858 N CA 1.618 54.784 53.050 0.194 0.000 0.848 858 N CB -1.163 37.435 38.487 0.186 0.000 1.038 858 N HN 0.286 nan 8.380 nan 0.000 0.423 859 Y N 1.196 121.533 120.300 0.062 0.000 2.241 859 Y HA 0.009 4.559 4.550 -0.000 0.000 0.286 859 Y C 1.672 177.600 175.900 0.045 0.000 1.166 859 Y CA 0.863 58.990 58.100 0.045 0.000 1.203 859 Y CB -0.102 38.382 38.460 0.040 0.000 0.977 859 Y HN 0.080 nan 8.280 nan 0.000 0.529 860 I N 0.000 120.696 120.570 0.209 0.000 2.984 860 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 860 I CA 0.000 61.380 61.300 0.134 0.000 1.566 860 I CB 0.000 38.096 38.000 0.159 0.000 1.214 860 I HN 0.000 nan 8.210 nan 0.000 0.494