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 2adx_1_A DATA FIRST_RESID 1 DATA SEQUENCE QMFcNQTAcP ADcDPNTQAS cEcPEGYILD DGFIcTDIDE 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 Q HA 0.000 4.394 4.340 0.090 0.000 0.214 1 Q C 0.000 175.950 176.000 -0.084 0.000 1.003 1 Q CA 0.000 55.818 55.803 0.025 0.000 1.022 1 Q CB 0.000 28.757 28.738 0.032 0.000 1.108 2 M N 1.407 120.922 119.600 -0.142 0.000 2.221 2 M HA 0.178 4.246 4.480 -0.686 0.000 0.259 2 M C -1.771 174.261 176.300 -0.446 0.000 1.001 2 M CA 0.602 55.658 55.300 -0.407 0.000 1.009 2 M CB 2.516 34.960 32.600 -0.261 0.000 1.939 2 M HN -0.303 7.955 8.290 -0.053 0.000 0.477 3 F N 1.210 120.901 119.950 -0.431 0.000 2.318 3 F HA 0.466 4.457 4.527 -0.893 0.000 0.356 3 F C 0.302 175.866 175.800 -0.393 0.000 1.109 3 F CA -2.790 54.705 58.000 -0.843 0.000 1.234 3 F CB -2.102 35.846 39.000 -1.752 0.000 1.545 3 F HN 0.092 7.036 8.300 -2.259 0.000 0.534 4 c N 2.892 121.368 118.600 -0.206 0.000 4.784 4 c HA -0.437 4.102 4.570 -0.052 0.000 0.261 4 c C -0.757 173.244 174.090 -0.148 0.000 1.492 4 c CA 1.020 57.299 56.329 -0.082 0.000 1.622 4 c CB -2.244 40.298 42.510 0.054 0.000 1.855 4 c HN 0.249 8.356 8.230 -0.206 0.000 0.662 5 N N -3.236 115.271 118.700 -0.322 0.000 2.965 5 N HA -0.361 4.134 4.740 -0.409 0.000 0.232 5 N C -1.186 174.169 175.510 -0.258 0.000 0.913 5 N CA 1.316 54.179 53.050 -0.311 0.000 0.981 5 N CB -1.435 36.954 38.487 -0.164 0.000 1.077 5 N HN 0.184 8.273 8.380 -0.475 0.006 0.589 6 Q N -5.376 114.312 119.800 -0.187 0.000 3.074 6 Q HA 0.179 4.538 4.340 0.032 0.000 0.329 6 Q C -0.875 175.271 176.000 0.243 0.000 0.839 6 Q CA -0.827 54.992 55.803 0.027 0.000 0.853 6 Q CB 1.093 29.844 28.738 0.020 0.000 1.474 6 Q HN -0.491 7.592 8.270 -0.191 0.073 0.481 7 T N -1.776 112.919 114.554 0.234 0.000 2.428 7 T HA -0.288 4.233 4.350 0.285 0.000 0.248 7 T C -0.351 174.486 174.700 0.227 0.000 1.284 7 T CA 2.970 65.210 62.100 0.233 0.000 1.217 7 T CB -0.026 68.923 68.868 0.136 0.000 0.864 7 T HN 0.044 8.388 8.240 0.173 0.000 0.402 8 A N -0.371 122.538 122.820 0.148 0.000 2.398 8 A HA 0.332 4.756 4.320 0.174 0.000 0.301 8 A C -1.059 176.580 177.584 0.091 0.000 1.041 8 A CA -1.382 50.734 52.037 0.132 0.000 0.711 8 A CB 2.306 21.367 19.000 0.102 0.000 1.240 8 A HN -0.275 7.944 8.150 0.116 0.000 0.420 9 c N 1.224 119.876 118.600 0.085 0.000 4.239 9 c HA 0.683 5.282 4.570 0.050 0.000 0.179 9 c C -2.628 171.498 174.090 0.060 0.000 3.668 9 c CA -1.882 54.481 56.329 0.057 0.000 1.689 9 c CB -1.391 41.142 42.510 0.037 0.000 4.158 9 c HN 0.342 8.635 8.230 0.105 0.000 0.461 10 P HA 0.157 4.619 4.420 0.071 0.000 0.350 10 P C -1.582 175.757 177.300 0.066 0.000 1.140 10 P CA -0.672 62.464 63.100 0.059 0.000 0.792 10 P CB 1.694 33.419 31.700 0.042 0.000 1.412 11 A N -2.205 120.656 122.820 0.068 0.000 3.292 11 A HA 0.133 4.530 4.320 0.059 -0.041 0.231 11 A C -1.291 176.321 177.584 0.046 0.000 0.952 11 A CA 0.487 52.567 52.037 0.072 0.000 1.044 11 A CB -0.238 18.838 19.000 0.126 0.000 1.236 11 A HN 0.148 8.336 8.150 0.064 0.000 0.525 12 D N 0.568 120.983 120.400 0.025 0.000 2.352 12 D HA 0.043 4.685 4.640 0.003 0.000 0.236 12 D C -0.085 176.217 176.300 0.003 0.000 1.148 12 D CA 0.051 54.056 54.000 0.008 0.000 0.844 12 D CB -0.123 40.679 40.800 0.002 0.000 0.933 12 D HN -0.204 8.179 8.370 0.023 0.000 0.507 13 c N -1.846 116.760 118.600 0.009 0.000 2.619 13 c HA -0.404 4.310 4.570 0.003 -0.142 0.243 13 c C -0.850 173.236 174.090 -0.007 0.000 1.189 13 c CA -0.475 55.855 56.329 0.002 0.000 2.652 13 c CB -2.978 39.535 42.510 0.004 0.000 1.614 13 c HN -0.377 7.750 8.230 0.020 0.114 0.386 14 D N 2.368 122.760 120.400 -0.012 0.000 2.515 14 D HA -0.147 4.485 4.640 -0.014 0.000 0.230 14 D C -0.441 175.849 176.300 -0.015 0.000 1.181 14 D CA 1.267 55.257 54.000 -0.016 0.000 0.875 14 D CB 0.911 41.697 40.800 -0.025 0.000 1.213 14 D HN -0.097 8.265 8.370 -0.014 0.000 0.478 15 P HA 0.194 4.607 4.420 -0.012 0.000 0.249 15 P C -1.899 175.392 177.300 -0.015 0.000 1.544 15 P CA 0.297 63.389 63.100 -0.013 0.000 0.932 15 P CB 0.135 31.828 31.700 -0.012 0.000 1.524 16 N N -1.171 117.518 118.700 -0.019 0.000 2.498 16 N HA 0.036 4.765 4.740 -0.018 0.000 0.272 16 N C -0.824 174.670 175.510 -0.027 0.000 1.534 16 N CA 0.428 53.465 53.050 -0.021 0.000 0.873 16 N CB 1.530 40.005 38.487 -0.021 0.000 1.415 16 N HN -0.048 8.207 8.380 -0.021 0.112 0.496 17 T N -0.348 114.189 114.554 -0.028 0.000 3.492 17 T HA -0.094 4.234 4.350 -0.036 0.000 0.274 17 T C -1.506 173.174 174.700 -0.034 0.000 0.885 17 T CA 1.514 63.592 62.100 -0.037 0.000 0.776 17 T CB 0.818 69.655 68.868 -0.051 0.000 1.197 17 T HN -0.367 7.859 8.240 -0.023 0.000 0.832 18 Q N -0.356 119.428 119.800 -0.026 0.000 2.423 18 Q HA -0.395 3.966 4.340 -0.013 -0.030 0.332 18 Q C -1.022 174.964 176.000 -0.024 0.000 1.355 18 Q CA 1.325 57.117 55.803 -0.018 0.000 0.947 18 Q CB -1.181 27.551 28.738 -0.011 0.000 1.189 18 Q HN -0.299 7.956 8.270 -0.025 0.000 0.418 19 A N -2.425 120.371 122.820 -0.041 0.000 1.944 19 A HA -0.095 4.194 4.320 -0.052 0.000 0.207 19 A C 0.197 177.755 177.584 -0.044 0.000 1.265 19 A CA 0.688 52.688 52.037 -0.061 0.000 0.712 19 A CB 0.787 19.719 19.000 -0.113 0.000 0.915 19 A HN 0.111 8.240 8.150 -0.044 -0.005 0.470 20 S N -1.812 113.867 115.700 -0.034 0.000 2.695 20 S HA -0.239 4.230 4.470 -0.002 0.000 0.250 20 S C 1.669 176.292 174.600 0.039 0.000 1.355 20 S CA 1.605 59.806 58.200 0.002 0.000 0.965 20 S CB 0.581 63.787 63.200 0.010 0.000 0.987 20 S HN -0.505 7.780 8.310 -0.043 0.000 0.576 21 c N -2.249 116.396 118.600 0.075 0.000 5.873 21 c HA -0.411 4.247 4.570 0.146 0.000 0.328 21 c C 1.421 175.571 174.090 0.101 0.000 2.430 21 c CA 2.045 58.438 56.329 0.107 0.000 2.196 21 c CB -2.967 39.596 42.510 0.088 0.000 3.232 21 c HN 0.489 8.768 8.230 0.081 0.000 0.260 22 E N 0.875 121.119 120.200 0.073 0.000 2.236 22 E HA -0.389 4.005 4.350 0.074 0.000 0.205 22 E C 0.260 176.906 176.600 0.077 0.000 1.028 22 E CA 1.057 57.496 56.400 0.066 0.000 0.827 22 E CB -0.187 29.538 29.700 0.041 0.000 0.735 22 E HN 0.039 8.434 8.360 0.059 0.000 0.470 23 c N -1.089 117.556 118.600 0.075 0.000 0.168 23 c HA -0.295 4.360 4.570 0.068 -0.045 0.017 23 c C -2.144 171.994 174.090 0.080 0.000 0.171 23 c CA 0.286 56.676 56.329 0.101 0.000 0.499 23 c CB -1.787 40.837 42.510 0.191 0.000 3.212 23 c HN -0.277 7.811 8.230 0.060 0.177 1.118 24 P HA -0.111 4.324 4.420 0.026 0.000 0.275 24 P C -0.491 176.875 177.300 0.110 0.000 1.262 24 P CA 0.012 63.153 63.100 0.068 0.000 0.834 24 P CB 0.715 32.466 31.700 0.086 0.000 1.098 25 E N -0.204 120.053 120.200 0.094 0.000 2.148 25 E HA -0.214 4.178 4.350 0.071 0.000 0.308 25 E C -0.153 176.504 176.600 0.095 0.000 1.278 25 E CA 1.004 57.452 56.400 0.080 0.000 1.368 25 E CB -1.522 28.212 29.700 0.057 0.000 1.229 25 E HN 0.225 8.636 8.360 0.086 0.000 0.494 26 G N 0.466 109.338 108.800 0.119 0.000 2.559 26 G HA2 -0.298 3.702 3.960 0.067 0.000 0.202 26 G HA3 -0.298 3.713 3.960 0.086 0.000 0.202 26 G C -0.241 174.744 174.900 0.141 0.000 0.992 26 G CA -0.198 44.962 45.100 0.101 0.000 0.764 26 G HN 0.220 8.538 8.290 0.135 0.053 0.525 27 Y N 1.127 121.447 120.300 0.032 0.000 2.114 27 Y HA -0.288 4.268 4.550 0.010 0.000 0.284 27 Y C -0.011 175.896 175.900 0.011 0.000 1.143 27 Y CA 2.614 60.732 58.100 0.031 0.000 1.135 27 Y CB 0.834 39.342 38.460 0.079 0.000 0.980 27 Y HN -0.895 7.460 8.280 0.308 0.110 0.499 28 I N -3.463 117.179 120.570 0.120 0.000 7.624 28 I HA -0.260 3.930 4.170 0.033 0.000 0.126 28 I C -1.041 175.083 176.117 0.012 0.000 1.843 28 I CA -0.042 61.269 61.300 0.018 0.000 2.037 28 I CB 0.148 38.116 38.000 -0.054 0.000 3.685 28 I HN -0.057 8.271 8.210 0.197 0.000 0.169 29 L N 6.459 127.695 121.223 0.023 0.000 2.294 29 L HA -0.070 4.315 4.340 0.074 0.000 0.203 29 L C -0.277 176.555 176.870 -0.064 0.000 1.150 29 L CA 1.238 56.081 54.840 0.004 0.000 0.847 29 L CB 0.869 42.902 42.059 -0.043 0.000 1.231 29 L HN 0.147 8.392 8.230 0.024 0.000 0.568 30 D N -4.369 115.973 120.400 -0.096 0.000 2.671 30 D HA 0.165 4.733 4.640 -0.119 0.000 0.273 30 D C -2.114 174.102 176.300 -0.139 0.000 1.264 30 D CA -0.706 53.230 54.000 -0.107 0.000 0.788 30 D CB 3.445 44.207 40.800 -0.062 0.000 1.324 30 D HN -0.155 8.155 8.370 -0.099 0.000 0.424 31 D N -1.099 119.233 120.400 -0.114 0.000 2.659 31 D HA -0.250 4.302 4.640 -0.147 0.000 0.264 31 D C 0.172 176.444 176.300 -0.047 0.000 1.329 31 D CA 1.510 55.452 54.000 -0.097 0.000 0.963 31 D CB -0.739 40.030 40.800 -0.052 0.000 1.136 31 D HN 0.140 8.453 8.370 -0.094 0.000 0.554 32 G N 1.361 110.137 108.800 -0.040 0.000 2.370 32 G HA2 -0.289 3.760 3.960 0.148 0.000 0.174 32 G HA3 -0.289 3.715 3.960 0.072 0.000 0.174 32 G C -0.762 174.269 174.900 0.219 0.000 1.002 32 G CA -0.363 44.795 45.100 0.097 0.000 0.730 32 G HN -0.079 8.118 8.290 -0.154 0.000 0.497 33 F N -3.057 116.908 119.950 0.026 0.000 3.048 33 F HA -0.548 3.998 4.527 0.032 0.000 0.287 33 F C -1.745 174.079 175.800 0.040 0.000 0.796 33 F CA 1.608 59.626 58.000 0.030 0.000 1.111 33 F CB -1.090 37.924 39.000 0.023 0.000 1.320 33 F HN -0.348 7.786 8.300 -0.275 0.000 0.430 34 I N -2.937 117.724 120.570 0.153 0.000 2.428 34 I HA 0.054 4.309 4.170 0.142 0.000 0.296 34 I C -1.440 174.756 176.117 0.132 0.000 0.985 34 I CA -2.695 58.684 61.300 0.132 0.000 1.260 34 I CB 0.350 38.413 38.000 0.104 0.000 1.389 34 I HN -0.739 7.468 8.210 0.097 0.061 0.484 35 c N 8.480 127.173 118.600 0.155 0.000 2.373 35 c HA 0.126 4.851 4.570 0.260 0.000 0.354 35 c C -0.916 173.364 174.090 0.316 0.000 1.249 35 c CA -0.018 56.453 56.329 0.237 0.000 1.784 35 c CB -1.351 41.269 42.510 0.184 0.000 2.408 35 c HN 0.084 8.393 8.230 0.132 0.000 0.542 36 T N 6.472 121.272 114.554 0.409 0.000 2.718 36 T HA 0.287 5.147 4.350 0.593 -0.154 0.306 36 T C -2.200 172.589 174.700 0.149 0.000 1.485 36 T CA -0.888 61.458 62.100 0.410 0.000 0.997 36 T CB 2.287 71.266 68.868 0.186 0.000 1.504 36 T HN -0.102 8.338 8.240 0.335 0.000 0.497 37 D N 0.678 121.113 120.400 0.059 0.000 2.881 37 D HA 0.242 4.731 4.640 -0.252 0.000 0.238 37 D C -0.967 175.280 176.300 -0.089 0.000 1.368 37 D CA 0.388 54.254 54.000 -0.223 0.000 0.871 37 D CB 0.681 41.074 40.800 -0.679 0.000 1.516 37 D HN 0.112 8.592 8.370 0.184 0.000 0.544 38 I N -4.105 116.436 120.570 -0.049 0.000 4.160 38 I HA 0.419 4.568 4.170 -0.035 0.000 0.325 38 I C -0.319 175.776 176.117 -0.037 0.000 1.455 38 I CA -0.430 60.854 61.300 -0.027 0.000 1.142 38 I CB 1.084 39.090 38.000 0.010 0.000 1.262 38 I HN 0.071 8.253 8.210 -0.047 0.000 0.483 39 D N -0.222 120.144 120.400 -0.056 0.000 1.225 39 D HA -0.087 4.524 4.640 -0.049 0.000 0.724 39 D C -1.108 175.156 176.300 -0.059 0.000 0.918 39 D CA 0.696 54.667 54.000 -0.049 0.000 0.721 39 D CB 0.290 41.072 40.800 -0.030 0.000 3.084 39 D HN 0.266 8.590 8.370 -0.077 0.000 0.226 40 E N 0.000 120.166 120.200 -0.056 0.000 2.725 40 E HA 0.000 4.302 4.350 -0.080 0.000 0.291 40 E CA 0.000 56.363 56.400 -0.061 0.000 0.976 40 E CB 0.000 29.670 29.700 -0.049 0.000 0.812 40 E HN 0.000 8.333 8.360 -0.045 0.000 0.440