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_F 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 0.000 176.572 176.870 -0.496 0.000 1.165 847 L CA 0.000 54.593 54.840 -0.411 0.000 0.813 847 L CB 0.000 41.952 42.059 -0.178 0.000 0.961 848 F N 2.063 122.006 119.950 -0.011 0.000 2.499 848 F HA 0.405 4.932 4.527 -0.000 0.000 0.333 848 F C 0.162 175.952 175.800 -0.016 0.000 1.138 848 F CA -0.727 57.264 58.000 -0.014 0.000 0.945 848 F CB 1.760 40.751 39.000 -0.014 0.000 1.181 848 F HN 0.369 nan 8.300 nan 0.000 0.435 849 N N 2.290 121.093 118.700 0.172 0.000 2.663 849 N HA 0.128 4.868 4.740 -0.000 0.000 0.250 849 N C -0.024 175.524 175.510 0.063 0.000 1.129 849 N CA -0.181 52.918 53.050 0.082 0.000 0.995 849 N CB 0.608 39.123 38.487 0.047 0.000 1.324 849 N HN 0.575 nan 8.380 nan 0.000 0.512 850 T N -1.833 112.753 114.554 0.054 0.000 2.810 850 T HA 0.335 4.685 4.350 -0.000 0.000 0.277 850 T C 0.414 175.104 174.700 -0.016 0.000 0.973 850 T CA -0.711 61.392 62.100 0.006 0.000 0.949 850 T CB 0.835 69.700 68.868 -0.006 0.000 1.075 850 T HN 0.078 nan 8.240 nan 0.000 0.537 851 T N 2.233 116.765 114.554 -0.036 0.000 2.733 851 T HA 0.433 4.783 4.350 -0.000 0.000 0.294 851 T C -0.036 174.635 174.700 -0.049 0.000 0.956 851 T CA -0.374 61.697 62.100 -0.048 0.000 0.987 851 T CB 0.454 69.286 68.868 -0.061 0.000 0.920 851 T HN 0.706 nan 8.240 nan 0.000 0.470 852 T N 4.412 118.939 114.554 -0.045 0.000 2.882 852 T HA 0.168 4.518 4.350 -0.000 0.000 0.287 852 T C 1.521 176.173 174.700 -0.080 0.000 0.992 852 T CA -0.770 61.298 62.100 -0.054 0.000 1.076 852 T CB 1.100 69.946 68.868 -0.037 0.000 0.961 852 T HN 0.519 nan 8.240 nan 0.000 0.490 853 M N 2.502 122.027 119.600 -0.125 0.000 2.065 853 M HA -0.117 4.363 4.480 -0.000 0.000 0.259 853 M C 1.857 178.012 176.300 -0.242 0.000 1.069 853 M CA 1.796 56.959 55.300 -0.229 0.000 1.110 853 M CB -0.831 31.589 32.600 -0.300 0.000 1.328 853 M HN 0.681 nan 8.290 nan 0.000 0.405 854 D N 0.018 120.323 120.400 -0.158 0.000 2.192 854 D HA -0.238 4.402 4.640 -0.000 0.000 0.189 854 D C 1.379 177.703 176.300 0.040 0.000 1.007 854 D CA 2.176 56.146 54.000 -0.051 0.000 0.859 854 D CB -0.438 40.361 40.800 -0.001 0.000 0.936 854 D HN 0.502 nan 8.370 nan 0.000 0.447 855 D N -0.362 120.051 120.400 0.022 0.000 2.092 855 D HA -0.127 4.513 4.640 -0.000 0.000 0.193 855 D C 2.376 178.742 176.300 0.110 0.000 0.994 855 D CA 0.998 55.035 54.000 0.062 0.000 0.828 855 D CB -0.625 40.177 40.800 0.003 0.000 0.963 855 D HN 0.143 nan 8.370 nan 0.000 0.450 856 V N 0.789 120.732 119.914 0.048 0.000 2.250 856 V HA -0.329 3.791 4.120 -0.000 0.000 0.253 856 V C 2.234 178.478 176.094 0.251 0.000 1.065 856 V CA 1.659 64.013 62.300 0.091 0.000 1.039 856 V CB -0.670 31.151 31.823 -0.003 0.000 0.647 856 V HN 0.215 nan 8.190 nan 0.000 0.446 857 Y N 1.097 121.432 120.300 0.058 0.000 2.193 857 Y HA -0.221 4.329 4.550 -0.000 0.000 0.285 857 Y C 2.562 178.501 175.900 0.065 0.000 1.166 857 Y CA 1.241 59.373 58.100 0.052 0.000 1.181 857 Y CB -1.029 37.452 38.460 0.036 0.000 0.976 857 Y HN 0.441 nan 8.280 nan 0.000 0.520 858 N N -0.954 117.903 118.700 0.262 0.000 2.022 858 N HA -0.240 4.500 4.740 -0.000 0.000 0.194 858 N C 1.871 177.478 175.510 0.161 0.000 1.057 858 N CA 1.632 54.790 53.050 0.179 0.000 0.849 858 N CB -1.138 37.455 38.487 0.177 0.000 1.044 858 N HN 0.285 nan 8.380 nan 0.000 0.424 859 Y N 1.312 121.648 120.300 0.060 0.000 2.193 859 Y HA -0.025 4.525 4.550 -0.000 0.000 0.285 859 Y C 1.686 177.611 175.900 0.041 0.000 1.166 859 Y CA 0.881 59.007 58.100 0.043 0.000 1.181 859 Y CB -0.206 38.277 38.460 0.039 0.000 0.976 859 Y HN 0.081 nan 8.280 nan 0.000 0.520 860 I N 0.000 120.687 120.570 0.195 0.000 2.984 860 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 860 I CA 0.000 61.371 61.300 0.119 0.000 1.566 860 I CB 0.000 38.089 38.000 0.149 0.000 1.214 860 I HN 0.000 nan 8.210 nan 0.000 0.494