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 1e0n_1_A DATA FIRST_RESID 7 DATA SEQUENCE PGWEIIHENG RPLYYNAEQK TKLHYPP 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.418 177.300 0.197 0.000 1.155 7 P CA 0.000 63.177 63.100 0.129 0.000 0.800 7 P CB 0.000 31.744 31.700 0.073 0.000 0.726 8 G N -0.387 108.519 108.800 0.178 0.000 2.279 8 G HA2 -0.196 3.261 3.960 -0.838 0.000 0.223 8 G HA3 -0.196 3.261 3.960 -0.838 0.000 0.223 8 G C -0.207 174.788 174.900 0.159 0.000 1.015 8 G CA -0.302 44.877 45.100 0.131 0.000 0.621 8 G HN 0.430 nan 8.290 nan 0.000 0.506 9 W N 2.118 123.434 121.300 0.026 0.000 2.170 9 W HA 0.581 4.751 4.660 -0.817 0.000 0.342 9 W C 1.030 177.628 176.519 0.132 0.000 1.294 9 W CA 0.784 58.171 57.345 0.069 0.000 1.246 9 W CB 0.362 29.863 29.460 0.068 0.000 1.156 9 W HN 0.376 nan 8.180 nan 0.000 0.572 10 E N 0.708 121.126 120.200 0.362 0.000 2.334 10 E HA 0.666 4.513 4.350 -0.838 0.000 0.200 10 E C -1.438 175.320 176.600 0.264 0.000 0.855 10 E CA -1.165 55.407 56.400 0.286 0.000 0.882 10 E CB 1.727 31.560 29.700 0.221 0.000 1.993 10 E HN 0.249 nan 8.360 nan 0.000 0.412 11 I N 0.725 121.376 120.570 0.135 0.000 2.651 11 I HA 0.399 4.066 4.170 -0.838 0.000 0.287 11 I C -0.589 175.537 176.117 0.015 0.000 1.244 11 I CA -0.660 60.657 61.300 0.028 0.000 1.061 11 I CB 1.101 39.040 38.000 -0.101 0.000 1.286 11 I HN 0.365 nan 8.210 nan 0.000 0.434 12 I N 0.779 121.364 120.570 0.026 0.000 3.631 12 I HA 0.590 4.257 4.170 -0.838 0.000 0.294 12 I C -0.896 175.326 176.117 0.175 0.000 1.154 12 I CA -0.838 60.464 61.300 0.003 0.000 1.092 12 I CB 1.174 39.089 38.000 -0.141 0.000 1.367 12 I HN 0.481 nan 8.210 nan 0.000 0.470 13 H N 0.510 119.530 119.070 -0.084 0.000 2.489 13 H HA 0.478 4.527 4.556 -0.845 0.000 0.343 13 H C 0.132 175.427 175.328 -0.055 0.000 1.086 13 H CA -0.360 55.655 56.048 -0.055 0.000 1.198 13 H CB 2.536 32.269 29.762 -0.049 0.000 1.490 13 H HN 0.543 nan 8.280 nan 0.000 0.504 14 E N 1.636 121.837 120.200 0.002 0.000 2.075 14 E HA -0.056 3.791 4.350 -0.838 0.000 0.193 14 E C 0.298 176.886 176.600 -0.020 0.000 0.950 14 E CA 0.677 57.074 56.400 -0.005 0.000 0.859 14 E CB 0.442 30.146 29.700 0.007 0.000 0.846 14 E HN 0.702 nan 8.360 nan 0.000 0.467 15 N N -1.936 116.730 118.700 -0.056 0.000 2.143 15 N HA 0.209 4.446 4.740 -0.838 0.000 0.222 15 N C 0.545 176.007 175.510 -0.079 0.000 1.264 15 N CA 0.579 53.599 53.050 -0.050 0.000 0.897 15 N CB 1.764 40.226 38.487 -0.042 0.000 1.092 15 N HN 0.243 nan 8.380 nan 0.000 0.516 16 G N -0.565 108.136 108.800 -0.166 0.000 3.468 16 G HA2 -0.088 3.369 3.960 -0.838 0.000 0.219 16 G HA3 -0.088 3.369 3.960 -0.838 0.000 0.219 16 G C -0.207 174.407 174.900 -0.476 0.000 0.968 16 G CA -0.681 44.288 45.100 -0.218 0.000 0.851 16 G HN 0.178 nan 8.290 nan 0.000 0.524 17 R N 1.356 121.588 120.500 -0.447 0.000 2.604 17 R HA 0.528 4.365 4.340 -0.838 0.000 0.287 17 R C -2.638 173.387 176.300 -0.459 0.000 0.970 17 R CA -1.911 53.941 56.100 -0.414 0.000 0.946 17 R CB 2.109 32.299 30.300 -0.183 0.000 1.127 17 R HN 0.020 nan 8.270 nan 0.000 0.473 18 P HA 0.155 nan 4.420 nan 0.000 0.280 18 P C -1.098 176.212 177.300 0.016 0.000 1.300 18 P CA -0.049 63.076 63.100 0.042 0.000 0.785 18 P CB 0.658 32.438 31.700 0.134 0.000 0.874 19 L N 4.393 125.651 121.223 0.058 0.000 2.319 19 L HA 0.448 4.285 4.340 -0.838 0.000 0.267 19 L C 0.316 177.267 176.870 0.134 0.000 1.011 19 L CA -1.149 53.773 54.840 0.137 0.000 0.818 19 L CB 0.907 43.093 42.059 0.211 0.000 1.316 19 L HN 0.247 nan 8.230 nan 0.000 0.432 20 Y N 0.824 121.286 120.300 0.270 0.000 2.425 20 Y HA 0.176 4.742 4.550 0.027 0.000 0.331 20 Y C -0.246 175.770 175.900 0.192 0.000 1.157 20 Y CA 0.691 58.976 58.100 0.308 0.000 1.372 20 Y CB 0.310 39.074 38.460 0.506 0.000 1.253 20 Y HN 0.350 nan 8.280 nan 0.000 0.536 21 Y N 2.600 122.958 120.300 0.097 0.000 2.650 21 Y HA 0.493 4.534 4.550 -0.849 0.000 0.331 21 Y C -0.676 174.973 175.900 -0.418 0.000 1.082 21 Y CA -1.906 56.108 58.100 -0.144 0.000 1.171 21 Y CB 1.835 40.260 38.460 -0.058 0.000 1.326 21 Y HN 0.718 nan 8.280 nan 0.000 0.513 22 N N 1.291 119.267 118.700 -1.207 0.000 2.999 22 N HA 0.370 4.607 4.740 -0.838 0.000 0.244 22 N C -1.339 173.620 175.510 -0.919 0.000 1.106 22 N CA 0.437 52.880 53.050 -1.012 0.000 1.018 22 N CB 1.385 39.020 38.487 -1.420 0.000 1.600 22 N HN 0.788 nan 8.380 nan 0.000 0.621 23 A N 2.635 125.150 122.820 -0.510 0.000 2.108 23 A HA 0.162 3.979 4.320 -0.838 0.000 0.206 23 A C 1.465 178.946 177.584 -0.172 0.000 1.212 23 A CA 0.286 52.143 52.037 -0.299 0.000 0.843 23 A CB 0.051 19.001 19.000 -0.083 0.000 0.902 23 A HN 0.678 nan 8.150 nan 0.000 0.477 24 E N 0.707 120.827 120.200 -0.134 0.000 2.118 24 E HA -0.162 3.685 4.350 -0.838 0.000 0.195 24 E C 1.008 177.565 176.600 -0.071 0.000 0.992 24 E CA 1.173 57.534 56.400 -0.065 0.000 0.804 24 E CB -0.070 29.620 29.700 -0.016 0.000 0.741 24 E HN 0.717 nan 8.360 nan 0.000 0.458 25 Q N -0.126 119.603 119.800 -0.118 0.000 2.149 25 Q HA 0.091 3.928 4.340 -0.838 0.000 0.221 25 Q C -0.499 175.412 176.000 -0.149 0.000 0.807 25 Q CA -0.220 55.527 55.803 -0.093 0.000 1.000 25 Q CB 1.146 29.863 28.738 -0.034 0.000 1.157 25 Q HN -0.008 nan 8.270 nan 0.000 0.487 26 K N 1.491 121.753 120.400 -0.230 0.000 3.619 26 K HA -0.102 3.715 4.320 -0.838 0.000 0.275 26 K C -0.646 175.777 176.600 -0.294 0.000 0.993 26 K CA 0.754 56.884 56.287 -0.260 0.000 0.787 26 K CB -2.363 30.051 32.500 -0.143 0.000 1.431 26 K HN 0.274 nan 8.250 nan 0.000 0.451 27 T N 0.554 114.821 114.554 -0.478 0.000 2.916 27 T HA 0.713 4.561 4.350 -0.838 0.000 0.292 27 T C -0.201 174.120 174.700 -0.632 0.000 1.064 27 T CA -0.968 60.847 62.100 -0.476 0.000 1.011 27 T CB 2.987 71.576 68.868 -0.465 0.000 1.152 27 T HN 0.354 nan 8.240 nan 0.000 0.510 28 K N 0.934 121.093 120.400 -0.403 0.000 2.568 28 K HA 0.705 4.522 4.320 -0.838 0.000 0.273 28 K C -2.358 174.223 176.600 -0.032 0.000 0.951 28 K CA -0.691 55.462 56.287 -0.223 0.000 0.854 28 K CB 2.055 34.541 32.500 -0.022 0.000 1.424 28 K HN 0.461 nan 8.250 nan 0.000 0.427 29 L N 1.269 122.576 121.223 0.141 0.000 3.140 29 L HA 0.289 4.126 4.340 -0.838 0.000 0.297 29 L C -0.141 176.960 176.870 0.384 0.000 0.958 29 L CA -0.281 54.643 54.840 0.140 0.000 1.030 29 L CB 1.249 43.352 42.059 0.073 0.000 1.612 29 L HN 0.973 nan 8.230 nan 0.000 0.363 30 H N -1.078 118.275 119.070 0.471 0.000 3.170 30 H HA 0.406 4.461 4.556 -0.835 0.000 0.264 30 H C -0.941 174.825 175.328 0.730 0.000 1.113 30 H CA 0.253 56.626 56.048 0.542 0.000 1.194 30 H CB 0.750 30.724 29.762 0.352 0.000 1.553 30 H HN 0.469 nan 8.280 nan 0.000 0.538 31 Y N -0.811 119.586 120.300 0.162 0.000 2.620 31 Y HA 0.603 4.630 4.550 -0.872 0.000 0.331 31 Y C -3.159 172.571 175.900 -0.283 0.000 1.173 31 Y CA -3.108 54.976 58.100 -0.027 0.000 1.076 31 Y CB 0.268 38.759 38.460 0.052 0.000 1.336 31 Y HN -0.236 nan 8.280 nan 0.000 0.459 32 P HA 0.231 nan 4.420 nan 0.000 0.271 32 P C -2.266 174.698 177.300 -0.559 0.000 1.244 32 P CA -0.615 62.111 63.100 -0.624 0.000 0.793 32 P CB -0.109 31.305 31.700 -0.477 0.000 0.984 33 P HA 0.000 nan 4.420 nan 0.000 0.216 33 P CA 0.000 62.908 63.100 -0.319 0.000 0.800 33 P CB 0.000 31.556 31.700 -0.240 0.000 0.726