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 1le3_1_A DATA FIRST_RESID 41 DATA SEQUENCE GEWTWDDATK TWTWTE 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 41 G HA2 0.000 nan 3.960 nan 0.000 0.244 41 G HA3 0.000 3.867 3.960 -0.154 0.000 0.244 41 G C 0.000 174.453 174.900 -0.745 0.000 0.946 41 G CA 0.000 44.751 45.100 -0.581 0.000 0.502 42 E N -0.532 118.944 120.200 -1.208 0.000 2.449 42 E HA 0.330 4.570 4.350 -0.183 0.000 0.278 42 E C -2.688 173.632 176.600 -0.466 0.000 1.059 42 E CA -1.617 54.468 56.400 -0.526 0.000 0.854 42 E CB 1.930 31.518 29.700 -0.186 0.000 1.465 42 E HN -0.095 7.299 8.360 -1.610 0.000 0.462 43 W N -1.123 120.193 121.300 0.026 0.000 2.632 43 W HA 0.912 5.923 4.660 0.279 -0.183 0.328 43 W C -0.062 176.695 176.519 0.397 0.000 1.044 43 W CA -1.185 56.298 57.345 0.230 0.000 1.225 43 W CB 2.808 32.359 29.460 0.153 0.000 1.396 43 W HN 0.258 8.619 8.180 0.302 0.000 0.499 44 T N 1.580 116.623 114.554 0.816 0.000 2.893 44 T HA 0.331 5.121 4.350 0.733 0.000 0.293 44 T C -2.022 172.979 174.700 0.502 0.000 1.027 44 T CA -0.707 61.772 62.100 0.631 0.000 0.988 44 T CB 2.843 71.883 68.868 0.287 0.000 1.043 44 T HN 0.900 9.616 8.240 0.793 0.000 0.461 45 W N 6.651 127.851 121.300 -0.167 0.000 2.272 45 W HA 0.031 4.338 4.660 -0.812 -0.134 0.318 45 W C -0.689 175.673 176.519 -0.261 0.000 1.255 45 W CA 0.120 57.093 57.345 -0.620 0.000 1.200 45 W CB 1.671 30.576 29.460 -0.924 0.000 1.170 45 W HN 0.385 8.725 8.180 0.267 0.000 0.549 46 D N 8.613 128.427 120.400 -0.977 0.000 2.375 46 D HA 0.258 4.660 4.640 -0.398 0.000 0.259 46 D C -0.415 175.375 176.300 -0.850 0.000 1.235 46 D CA -0.704 52.905 54.000 -0.651 0.000 0.924 46 D CB 1.548 42.145 40.800 -0.338 0.000 1.143 46 D HN 0.275 7.833 8.370 -1.354 0.000 0.529 47 D N 6.121 126.133 120.400 -0.648 0.000 2.228 47 D HA -0.281 4.091 4.640 -0.447 0.000 0.203 47 D C 0.688 176.838 176.300 -0.250 0.000 0.988 47 D CA 2.354 56.133 54.000 -0.367 0.000 0.864 47 D CB 0.311 41.062 40.800 -0.081 0.000 0.928 47 D HN 0.296 8.379 8.370 -0.478 0.000 0.469 48 A N -1.589 121.104 122.820 -0.213 0.000 2.186 48 A HA -0.162 4.093 4.320 -0.108 0.000 0.219 48 A C 0.597 178.085 177.584 -0.160 0.000 1.159 48 A CA 1.999 53.948 52.037 -0.147 0.000 0.680 48 A CB -0.062 18.871 19.000 -0.112 0.000 0.787 48 A HN 0.071 8.061 8.150 -0.223 0.026 0.467 49 T N -7.395 107.011 114.554 -0.247 0.000 2.993 49 T HA 0.100 4.362 4.350 -0.147 0.000 0.260 49 T C 0.285 174.809 174.700 -0.294 0.000 0.939 49 T CA -0.410 61.556 62.100 -0.224 0.000 0.886 49 T CB 2.183 70.936 68.868 -0.192 0.000 1.209 49 T HN -0.432 7.443 8.240 -0.352 0.154 0.518 50 K N -0.867 119.233 120.400 -0.499 0.000 3.071 50 K HA -0.369 3.386 4.320 -0.943 0.000 0.265 50 K C -1.146 175.038 176.600 -0.693 0.000 1.060 50 K CA 1.486 57.421 56.287 -0.586 0.000 0.767 50 K CB -1.869 30.560 32.500 -0.118 0.000 1.241 50 K HN 0.278 7.972 8.250 -0.609 0.190 0.486 51 T N -2.366 111.600 114.554 -0.980 0.000 2.654 51 T HA 0.311 4.554 4.350 -0.179 0.000 0.289 51 T C -1.860 172.507 174.700 -0.555 0.000 1.062 51 T CA -1.870 59.935 62.100 -0.492 0.000 1.041 51 T CB 1.833 70.641 68.868 -0.099 0.000 1.417 51 T HN -0.671 6.914 8.240 -1.092 0.000 0.510 52 W N -1.078 120.279 121.300 0.096 0.000 2.448 52 W HA 0.213 5.186 4.660 0.314 -0.125 0.339 52 W C -0.050 176.706 176.519 0.395 0.000 1.124 52 W CA -0.517 56.993 57.345 0.275 0.000 1.262 52 W CB 1.818 31.384 29.460 0.175 0.000 1.251 52 W HN 0.107 8.470 8.180 0.304 0.000 0.597 53 T N -1.288 113.731 114.554 0.775 0.000 2.886 53 T HA 0.378 5.056 4.350 0.547 0.000 0.292 53 T C -1.719 173.306 174.700 0.542 0.000 1.012 53 T CA -1.620 60.811 62.100 0.552 0.000 0.982 53 T CB 2.699 71.708 68.868 0.235 0.000 1.018 53 T HN 0.893 9.633 8.240 0.833 0.000 0.451 54 W N 7.334 128.591 121.300 -0.072 0.000 2.311 54 W HA 0.353 4.750 4.660 -0.701 -0.158 0.310 54 W C -0.726 175.660 176.519 -0.222 0.000 1.274 54 W CA -0.789 56.243 57.345 -0.523 0.000 1.215 54 W CB 1.111 30.051 29.460 -0.868 0.000 1.227 54 W HN 0.435 8.796 8.180 0.302 0.000 0.523 55 T N 10.843 124.892 114.554 -0.843 0.000 2.832 55 T HA 0.221 4.334 4.350 -0.394 0.000 0.313 55 T C -1.088 172.984 174.700 -1.047 0.000 1.035 55 T CA -0.266 61.434 62.100 -0.667 0.000 0.950 55 T CB 0.177 68.807 68.868 -0.396 0.000 0.984 55 T HN 0.678 8.249 8.240 -1.116 0.000 0.486 56 E N 0.000 119.794 120.200 -0.677 0.000 2.725 56 E HA 0.000 4.082 4.350 -0.447 0.000 0.291 56 E CA 0.000 56.190 56.400 -0.351 0.000 0.976 56 E CB 0.000 29.713 29.700 0.021 0.000 0.812 56 E HN 0.000 8.120 8.360 -0.399 0.000 0.440