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 1egt_1_A DATA FIRST_RESID 1 DATA SEQUENCE cPEGYILDDG FcTDIDE 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 1 c HA 0.000 4.572 4.570 0.003 0.000 0.325 1 c C 0.000 174.117 174.090 0.045 0.000 1.270 1 c CA 0.000 56.352 56.329 0.038 0.000 1.963 1 c CB 0.000 42.568 42.510 0.096 0.000 2.134 2 P HA 0.161 4.602 4.420 0.034 0.000 0.276 2 P C -1.308 176.071 177.300 0.133 0.000 1.261 2 P CA -0.966 62.163 63.100 0.047 0.000 0.800 2 P CB 0.941 32.634 31.700 -0.013 0.000 1.066 3 E N 0.049 120.311 120.200 0.105 0.000 2.480 3 E HA -0.241 4.162 4.350 0.088 0.000 0.258 3 E C 0.681 177.375 176.600 0.157 0.000 0.984 3 E CA 2.155 58.617 56.400 0.104 0.000 0.930 3 E CB -0.361 29.378 29.700 0.065 0.000 0.936 3 E HN 0.285 8.688 8.360 0.072 0.000 0.466 4 G N 2.336 111.201 108.800 0.108 0.000 2.195 4 G HA2 -0.404 3.544 3.960 -0.021 0.000 0.224 4 G HA3 -0.404 3.581 3.960 0.041 0.000 0.224 4 G C -1.326 173.525 174.900 -0.082 0.000 0.990 4 G CA -0.132 44.985 45.100 0.028 0.000 0.639 4 G HN 0.363 8.699 8.290 0.077 0.000 0.514 5 Y N -0.421 119.888 120.300 0.014 0.000 2.499 5 Y HA 0.861 5.597 4.550 0.020 -0.174 0.347 5 Y C -1.302 174.611 175.900 0.021 0.000 0.987 5 Y CA -0.572 57.539 58.100 0.020 0.000 1.044 5 Y CB 4.165 42.639 38.460 0.023 0.000 1.245 5 Y HN -0.481 7.900 8.280 0.272 0.062 0.461 6 I N -3.398 117.271 120.570 0.164 0.000 2.994 6 I HA 0.375 4.608 4.170 0.105 0.000 0.306 6 I C -2.193 173.993 176.117 0.114 0.000 1.195 6 I CA -2.015 59.349 61.300 0.106 0.000 1.001 6 I CB 3.939 41.971 38.000 0.053 0.000 1.244 6 I HN 0.505 8.805 8.210 0.150 0.000 0.437 7 L N 2.657 123.929 121.223 0.081 0.000 2.290 7 L HA 0.470 5.103 4.340 0.103 -0.231 0.284 7 L C -1.125 175.778 176.870 0.056 0.000 1.078 7 L CA 0.870 55.752 54.840 0.070 0.000 0.815 7 L CB 0.992 43.073 42.059 0.035 0.000 1.162 7 L HN 0.199 8.466 8.230 0.062 0.000 0.435 8 D N 4.953 125.397 120.400 0.073 0.000 3.203 8 D HA 0.172 4.836 4.640 0.040 0.000 0.249 8 D C 0.312 176.645 176.300 0.054 0.000 1.522 8 D CA 1.490 55.525 54.000 0.059 0.000 1.248 8 D CB 1.592 42.433 40.800 0.068 0.000 1.126 8 D HN 0.196 8.630 8.370 0.106 0.000 0.326 9 D N -0.114 120.344 120.400 0.096 0.000 3.179 9 D HA 0.025 4.694 4.640 0.048 0.000 0.267 9 D C 0.469 176.789 176.300 0.034 0.000 1.348 9 D CA -1.069 52.987 54.000 0.094 0.000 0.897 9 D CB -1.915 38.980 40.800 0.160 0.000 1.062 9 D HN -0.106 8.350 8.370 0.142 0.000 0.494 10 G N -1.516 107.238 108.800 -0.077 0.000 2.225 10 G HA2 -0.482 3.359 3.960 -0.199 0.000 0.267 10 G HA3 -0.482 3.246 3.960 -0.387 0.000 0.267 10 G C -1.414 173.164 174.900 -0.537 0.000 1.024 10 G CA 0.843 45.768 45.100 -0.291 0.000 0.784 10 G HN -0.098 8.107 8.290 -0.033 0.065 0.507 11 F N -3.413 116.553 119.950 0.027 0.000 2.619 11 F HA 0.107 4.648 4.527 0.023 0.000 0.308 11 F C -1.384 174.452 175.800 0.059 0.000 1.097 11 F CA -2.301 55.719 58.000 0.034 0.000 0.953 11 F CB 2.905 41.925 39.000 0.033 0.000 1.287 11 F HN -0.778 7.564 8.300 0.112 0.025 0.446 12 c N 3.546 122.323 118.600 0.294 0.000 2.610 12 c HA 0.206 5.070 4.570 0.227 -0.158 0.382 12 c C 0.082 174.397 174.090 0.375 0.000 1.287 12 c CA -0.607 55.876 56.329 0.257 0.000 1.640 12 c CB -1.991 40.599 42.510 0.132 0.000 2.335 12 c HN 0.245 8.664 8.230 0.314 0.000 0.577 13 T N 4.727 119.475 114.554 0.324 0.000 2.867 13 T HA 0.117 4.622 4.350 0.259 0.000 0.282 13 T C -0.954 173.749 174.700 0.006 0.000 1.000 13 T CA -1.544 60.687 62.100 0.218 0.000 1.042 13 T CB 1.903 70.837 68.868 0.109 0.000 0.973 13 T HN 0.845 9.131 8.240 0.243 0.100 0.465 14 D N 4.067 124.297 120.400 -0.284 0.000 2.348 14 D HA -0.025 3.484 4.640 -1.886 0.000 0.253 14 D C 0.158 176.220 176.300 -0.398 0.000 1.161 14 D CA 0.841 54.314 54.000 -0.879 0.000 0.876 14 D CB 0.346 40.769 40.800 -0.627 0.000 1.160 14 D HN 0.245 8.586 8.370 -0.049 0.000 0.459 15 I N -0.824 119.520 120.570 -0.376 0.000 3.376 15 I HA 0.302 4.383 4.170 -0.149 0.000 0.326 15 I C -1.578 174.447 176.117 -0.153 0.000 1.538 15 I CA -1.746 59.443 61.300 -0.185 0.000 0.989 15 I CB 0.742 38.676 38.000 -0.110 0.000 1.413 15 I HN 0.434 8.342 8.210 -0.502 0.000 0.547 16 D N 3.531 123.815 120.400 -0.192 0.000 2.383 16 D HA -0.067 4.517 4.640 -0.093 0.000 0.245 16 D C -0.899 175.355 176.300 -0.077 0.000 1.263 16 D CA 0.841 54.771 54.000 -0.117 0.000 0.936 16 D CB 0.218 40.951 40.800 -0.112 0.000 1.053 16 D HN -0.220 8.334 8.370 -0.278 -0.350 0.507 17 E N 0.000 120.167 120.200 -0.056 0.000 0.000 17 E HA 0.000 4.327 4.350 -0.038 0.000 0.000 17 E CA 0.000 56.377 56.400 -0.039 0.000 0.000 17 E CB 0.000 29.677 29.700 -0.038 0.000 0.000 17 E HN 0.000 8.329 8.360 -0.052 0.000 0.000