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 1adx_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 4.358 4.340 0.030 0.000 0.214 1 Q C 0.000 176.030 176.000 0.050 0.000 1.003 1 Q CA 0.000 55.829 55.803 0.043 0.000 1.022 1 Q CB 0.000 28.756 28.738 0.029 0.000 1.108 2 M N 0.730 120.359 119.600 0.048 0.000 2.149 2 M HA 0.161 4.842 4.480 -0.001 -0.202 0.342 2 M C -1.248 175.017 176.300 -0.060 0.000 1.068 2 M CA -0.296 54.992 55.300 -0.021 0.000 0.991 2 M CB 1.186 33.733 32.600 -0.088 0.000 1.596 2 M HN -0.337 7.989 8.290 0.060 0.000 0.439 3 F N 2.983 122.843 119.950 -0.149 0.000 2.790 3 F HA 0.082 4.330 4.527 -0.464 0.000 0.300 3 F C -1.312 174.436 175.800 -0.086 0.000 1.154 3 F CA 0.448 58.299 58.000 -0.247 0.000 0.828 3 F CB 0.024 38.875 39.000 -0.249 0.000 1.648 3 F HN -0.183 8.139 8.300 0.037 0.000 0.473 4 c N -1.081 117.580 118.600 0.102 0.000 0.168 4 c HA -0.388 4.233 4.570 0.085 0.000 0.017 4 c C -1.937 172.226 174.090 0.121 0.000 0.171 4 c CA 1.472 57.870 56.329 0.115 0.000 0.499 4 c CB 0.074 42.670 42.510 0.143 0.000 3.212 4 c HN -0.128 8.127 8.230 0.042 0.000 1.118 5 N N 0.554 119.316 118.700 0.102 0.000 2.516 5 N HA -0.056 4.731 4.740 0.078 0.000 0.268 5 N C -1.258 174.293 175.510 0.068 0.000 1.096 5 N CA -0.166 52.929 53.050 0.076 0.000 0.954 5 N CB 2.157 40.676 38.487 0.052 0.000 1.676 5 N HN 0.088 8.529 8.380 0.101 0.000 0.490 6 Q N 1.051 120.885 119.800 0.057 0.000 2.433 6 Q HA -0.230 4.132 4.340 0.037 0.000 0.281 6 Q C -0.323 175.714 176.000 0.062 0.000 1.201 6 Q CA 1.005 56.837 55.803 0.049 0.000 0.824 6 Q CB -0.402 28.362 28.738 0.042 0.000 1.193 6 Q HN 0.782 9.083 8.270 0.051 0.000 0.455 7 T N -5.437 109.164 114.554 0.079 0.000 12.066 7 T HA -0.446 3.967 4.350 0.105 0.000 0.400 7 T C -1.666 173.113 174.700 0.132 0.000 1.585 7 T CA 2.304 64.462 62.100 0.097 0.000 2.577 7 T CB -0.571 68.337 68.868 0.066 0.000 2.675 7 T HN 0.413 8.699 8.240 0.077 0.000 0.761 8 A N -1.436 121.452 122.820 0.114 0.000 2.560 8 A HA 0.156 4.579 4.320 0.171 0.000 0.300 8 A C -2.219 175.422 177.584 0.095 0.000 1.062 8 A CA -0.014 52.096 52.037 0.123 0.000 0.767 8 A CB 2.030 21.084 19.000 0.091 0.000 1.288 8 A HN -0.744 7.345 8.150 0.091 0.115 0.396 9 c N -0.146 118.515 118.600 0.102 0.000 3.108 9 c HA 0.521 5.133 4.570 0.070 0.000 0.321 9 c C -2.787 171.354 174.090 0.086 0.000 1.357 9 c CA -3.227 53.151 56.329 0.082 0.000 1.562 9 c CB 1.611 44.166 42.510 0.075 0.000 2.003 9 c HN 0.175 8.479 8.230 0.124 0.000 0.460 10 P HA -0.025 4.591 4.420 0.121 -0.124 0.317 10 P C -0.653 176.706 177.300 0.099 0.000 1.316 10 P CA 0.447 63.605 63.100 0.096 0.000 0.744 10 P CB 0.701 32.444 31.700 0.072 0.000 1.521 11 A N -3.037 119.849 122.820 0.110 0.000 2.705 11 A HA 0.264 4.774 4.320 0.082 -0.141 0.294 11 A C -1.274 176.349 177.584 0.065 0.000 1.039 11 A CA -1.881 50.215 52.037 0.099 0.000 1.005 11 A CB 0.756 19.845 19.000 0.149 0.000 1.192 11 A HN 0.178 8.398 8.150 0.117 0.000 0.513 12 D N 1.056 121.482 120.400 0.043 0.000 2.380 12 D HA -0.150 4.496 4.640 0.011 0.000 0.270 12 D C -0.551 175.763 176.300 0.023 0.000 1.363 12 D CA 0.548 54.561 54.000 0.022 0.000 1.057 12 D CB -1.178 39.630 40.800 0.014 0.000 1.096 12 D HN 0.003 8.345 8.370 0.047 0.056 0.524 13 c N 3.596 122.210 118.600 0.023 0.000 2.738 13 c HA -0.215 4.369 4.570 0.023 0.000 0.390 13 c C 0.260 174.358 174.090 0.014 0.000 1.311 13 c CA -0.701 55.640 56.329 0.021 0.000 1.385 13 c CB -2.498 40.025 42.510 0.021 0.000 2.175 13 c HN 0.127 8.369 8.230 0.024 0.003 0.607 14 D N 5.227 125.635 120.400 0.014 0.000 2.390 14 D HA 0.180 4.824 4.640 0.008 0.000 0.249 14 D C -0.950 175.355 176.300 0.009 0.000 1.144 14 D CA -1.178 52.828 54.000 0.010 0.000 0.880 14 D CB 2.167 42.974 40.800 0.011 0.000 1.182 14 D HN -0.215 8.165 8.370 0.017 0.000 0.451 15 P HA -0.011 4.413 4.420 0.006 0.000 0.230 15 P C -0.695 176.608 177.300 0.006 0.000 1.158 15 P CA 1.102 64.205 63.100 0.006 0.000 0.769 15 P CB 0.383 32.085 31.700 0.004 0.000 0.807 16 N N -2.848 115.855 118.700 0.006 0.000 2.414 16 N HA -0.030 4.713 4.740 0.005 0.000 0.177 16 N C 0.083 175.598 175.510 0.008 0.000 1.062 16 N CA 1.581 54.635 53.050 0.006 0.000 0.890 16 N CB 0.482 38.972 38.487 0.005 0.000 1.070 16 N HN -0.012 8.314 8.380 0.007 0.058 0.454 17 T N -0.803 113.757 114.554 0.009 0.000 3.533 17 T HA 0.047 4.404 4.350 0.011 0.000 0.275 17 T C -1.215 173.493 174.700 0.013 0.000 1.000 17 T CA -1.055 61.052 62.100 0.012 0.000 1.015 17 T CB -0.598 68.278 68.868 0.014 0.000 1.153 17 T HN -0.890 7.252 8.240 0.010 0.103 0.504 18 Q N 2.802 122.609 119.800 0.011 0.000 2.604 18 Q HA -0.285 4.095 4.340 0.014 -0.032 0.307 18 Q C -1.022 174.986 176.000 0.012 0.000 1.208 18 Q CA 1.272 57.082 55.803 0.012 0.000 1.059 18 Q CB -0.642 28.102 28.738 0.010 0.000 1.127 18 Q HN -0.455 7.821 8.270 0.010 0.000 0.425 19 A N 3.492 126.321 122.820 0.015 0.000 2.503 19 A HA 0.025 4.347 4.320 0.003 0.000 0.208 19 A C -1.825 175.768 177.584 0.015 0.000 2.086 19 A CA 0.661 52.704 52.037 0.011 0.000 1.519 19 A CB 0.329 19.339 19.000 0.017 0.000 0.877 19 A HN -0.222 7.939 8.150 0.018 0.000 0.589 20 S N -2.283 113.431 115.700 0.023 0.000 2.604 20 S HA 0.029 4.520 4.470 0.036 0.000 0.235 20 S C 0.293 174.919 174.600 0.045 0.000 1.043 20 S CA 0.890 59.112 58.200 0.036 0.000 0.997 20 S CB 0.075 63.301 63.200 0.043 0.000 0.956 20 S HN 0.260 8.584 8.310 0.023 0.000 0.535 21 c N -2.994 115.629 118.600 0.038 0.000 3.559 21 c HA 0.326 4.934 4.570 0.063 0.000 0.314 21 c C 0.241 174.348 174.090 0.029 0.000 1.419 21 c CA -2.134 54.225 56.329 0.050 0.000 1.775 21 c CB -0.254 42.296 42.510 0.066 0.000 2.430 21 c HN -0.140 8.107 8.230 0.028 0.000 0.686 22 E N 0.295 120.501 120.200 0.011 0.000 2.385 22 E HA -0.006 4.346 4.350 0.004 0.000 0.194 22 E C -0.269 176.318 176.600 -0.022 0.000 1.013 22 E CA 0.620 57.018 56.400 -0.003 0.000 0.866 22 E CB 0.333 30.029 29.700 -0.006 0.000 0.832 22 E HN -0.072 8.294 8.360 0.010 0.000 0.500 23 c N -3.317 115.262 118.600 -0.034 0.000 0.168 23 c HA -0.196 4.309 4.570 -0.108 0.000 0.017 23 c C -1.262 172.721 174.090 -0.179 0.000 0.171 23 c CA -0.184 56.100 56.329 -0.075 0.000 0.499 23 c CB -0.720 41.803 42.510 0.022 0.000 3.212 23 c HN -0.049 8.117 8.230 -0.019 0.052 1.118 24 P HA -0.141 4.109 4.420 -0.369 -0.051 0.287 24 P C -0.154 177.024 177.300 -0.202 0.000 1.282 24 P CA -0.187 62.585 63.100 -0.546 0.000 0.804 24 P CB 0.796 31.558 31.700 -1.563 0.000 1.323 25 E N 0.163 120.292 120.200 -0.118 0.000 2.351 25 E HA -0.394 3.946 4.350 -0.017 0.000 0.241 25 E C 0.435 177.043 176.600 0.014 0.000 1.243 25 E CA 1.431 57.821 56.400 -0.017 0.000 0.963 25 E CB -1.542 28.173 29.700 0.024 0.000 1.042 25 E HN 0.392 8.675 8.360 -0.129 0.000 0.468 26 G N 3.656 112.459 108.800 0.005 0.000 2.258 26 G HA2 -0.346 3.615 3.960 0.003 0.000 0.274 26 G HA3 -0.346 3.621 3.960 0.012 0.000 0.274 26 G C 0.093 175.022 174.900 0.047 0.000 1.021 26 G CA 0.861 45.971 45.100 0.015 0.000 0.798 26 G HN 0.355 8.637 8.290 -0.011 0.001 0.507 27 Y N -0.018 120.186 120.300 -0.160 0.000 2.139 27 Y HA -0.414 4.026 4.550 -0.184 0.000 0.282 27 Y C 1.065 176.889 175.900 -0.128 0.000 1.179 27 Y CA 2.466 60.448 58.100 -0.197 0.000 1.161 27 Y CB 0.905 39.166 38.460 -0.332 0.000 0.970 27 Y HN -0.530 7.641 8.280 0.072 0.152 0.511 28 I N -5.558 115.001 120.570 -0.018 0.000 8.043 28 I HA -0.416 3.718 4.170 -0.059 0.000 0.126 28 I C -1.321 174.730 176.117 -0.110 0.000 1.850 28 I CA 0.372 61.621 61.300 -0.084 0.000 2.037 28 I CB -0.039 37.891 38.000 -0.116 0.000 3.759 28 I HN -0.247 7.977 8.210 0.035 0.006 0.169 29 L N 6.377 127.548 121.223 -0.088 0.000 2.257 29 L HA -0.188 4.124 4.340 -0.047 0.000 0.208 29 L C -0.715 176.075 176.870 -0.134 0.000 1.157 29 L CA 1.621 56.403 54.840 -0.096 0.000 0.836 29 L CB 0.596 42.572 42.059 -0.139 0.000 1.175 29 L HN 0.123 8.306 8.230 -0.077 0.000 0.589 30 D N -3.825 116.492 120.400 -0.138 0.000 2.846 30 D HA 0.119 4.680 4.640 -0.130 0.000 0.273 30 D C 0.111 176.317 176.300 -0.157 0.000 1.145 30 D CA -0.504 53.420 54.000 -0.126 0.000 1.091 30 D CB 1.497 42.252 40.800 -0.075 0.000 1.364 30 D HN -0.189 8.099 8.370 -0.137 0.000 0.613 31 D N -2.253 118.085 120.400 -0.103 0.000 2.349 31 D HA -0.048 4.508 4.640 -0.140 0.000 0.224 31 D C -0.260 176.011 176.300 -0.048 0.000 1.029 31 D CA 0.781 54.725 54.000 -0.094 0.000 0.879 31 D CB -0.312 40.458 40.800 -0.049 0.000 0.906 31 D HN 0.142 8.468 8.370 -0.075 0.000 0.528 32 G N -2.127 106.667 108.800 -0.010 0.000 4.716 32 G HA2 0.019 4.112 3.960 0.222 0.000 0.282 32 G HA3 0.019 4.048 3.960 0.114 0.000 0.282 32 G C -1.177 173.876 174.900 0.256 0.000 1.173 32 G CA -0.659 44.525 45.100 0.139 0.000 0.913 32 G HN -0.517 7.676 8.290 -0.038 0.075 0.566 33 F N -3.582 116.367 119.950 -0.002 0.000 3.099 33 F HA -0.524 4.002 4.527 -0.001 0.000 0.276 33 F C -1.382 174.423 175.800 0.008 0.000 0.914 33 F CA 1.159 59.160 58.000 0.002 0.000 0.948 33 F CB -1.442 37.560 39.000 0.003 0.000 0.983 33 F HN -0.812 7.297 8.300 -0.319 0.000 0.638 34 I N -1.764 118.870 120.570 0.106 0.000 2.297 34 I HA 0.040 4.354 4.170 0.110 -0.078 0.291 34 I C -0.287 175.866 176.117 0.059 0.000 1.033 34 I CA -2.209 59.143 61.300 0.087 0.000 1.253 34 I CB -1.103 36.936 38.000 0.066 0.000 1.396 34 I HN -0.726 7.470 8.210 0.049 0.043 0.476 35 c N 9.905 128.558 118.600 0.088 0.000 2.595 35 c HA -0.073 4.537 4.570 0.066 0.000 0.374 35 c C -0.883 173.319 174.090 0.187 0.000 1.250 35 c CA 0.402 56.799 56.329 0.113 0.000 1.595 35 c CB -2.601 39.980 42.510 0.118 0.000 2.257 35 c HN 0.280 8.569 8.230 0.099 0.000 0.568 36 T N 7.567 122.160 114.554 0.064 0.000 2.661 36 T HA 0.088 4.686 4.350 0.413 0.000 0.305 36 T C -2.473 172.004 174.700 -0.372 0.000 1.441 36 T CA -0.605 61.522 62.100 0.044 0.000 0.999 36 T CB 3.015 71.931 68.868 0.080 0.000 1.650 36 T HN -0.220 7.990 8.240 -0.050 0.000 0.489 37 D N -1.307 118.917 120.400 -0.294 0.000 2.726 37 D HA 0.271 4.748 4.640 -0.272 0.000 0.203 37 D C -0.336 175.896 176.300 -0.113 0.000 1.297 37 D CA 0.462 54.261 54.000 -0.335 0.000 0.863 37 D CB 1.970 42.363 40.800 -0.678 0.000 1.669 37 D HN -0.081 8.256 8.370 -0.055 0.000 0.561 38 I N -1.471 119.054 120.570 -0.075 0.000 4.578 38 I HA 0.387 4.559 4.170 0.003 0.000 0.312 38 I C -1.134 174.968 176.117 -0.026 0.000 1.224 38 I CA 0.377 61.664 61.300 -0.021 0.000 1.318 38 I CB 1.580 39.577 38.000 -0.005 0.000 1.388 38 I HN -0.112 8.041 8.210 -0.095 0.000 0.461 39 D N -0.899 119.477 120.400 -0.041 0.000 2.093 39 D HA 0.034 4.656 4.640 -0.030 0.000 0.067 39 D C -0.174 176.100 176.300 -0.044 0.000 1.444 39 D CA 0.105 54.084 54.000 -0.034 0.000 1.102 39 D CB 1.154 41.942 40.800 -0.020 0.000 2.831 39 D HN -0.409 7.928 8.370 -0.055 0.000 0.196 40 E N 0.000 120.177 120.200 -0.038 0.000 2.725 40 E HA 0.000 4.322 4.350 -0.046 0.000 0.291 40 E CA 0.000 56.375 56.400 -0.042 0.000 0.976 40 E CB 0.000 29.682 29.700 -0.030 0.000 0.812 40 E HN 0.000 8.341 8.360 -0.031 0.000 0.440