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 1ha8_1_A DATA FIRST_RESID 1 DATA SEQUENCE GEcEQcFSDG GDcTTcFNNG TGPcANcLAG YPAGcSNSDc TAFLSQcYGG DATA SEQUENCE c 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.914 174.900 0.024 0.000 0.946 1 G CA 0.000 45.108 45.100 0.013 0.000 0.502 2 E N 3.214 123.424 120.200 0.016 0.000 2.107 2 E HA -0.199 4.167 4.350 0.027 0.000 0.191 2 E C 1.180 177.805 176.600 0.042 0.000 0.982 2 E CA 2.671 59.084 56.400 0.022 0.000 0.809 2 E CB 0.249 29.952 29.700 0.006 0.000 0.756 2 E HN 0.211 8.847 8.360 0.005 -0.273 0.459 3 c N 1.742 120.360 118.600 0.030 0.000 2.486 3 c HA -0.076 4.536 4.570 0.070 0.000 0.279 3 c C 1.820 176.010 174.090 0.167 0.000 1.302 3 c CA 2.306 58.671 56.329 0.059 0.000 1.720 3 c CB -1.189 41.292 42.510 -0.049 0.000 2.030 3 c HN -0.408 8.187 8.230 0.009 -0.360 0.490 4 E N 0.699 120.959 120.200 0.101 0.000 2.085 4 E HA -0.506 3.929 4.350 0.143 0.000 0.194 4 E C 2.239 178.940 176.600 0.168 0.000 0.994 4 E CA 3.450 59.923 56.400 0.121 0.000 0.801 4 E CB -0.373 29.357 29.700 0.049 0.000 0.743 4 E HN 0.215 8.973 8.360 0.047 -0.370 0.453 5 Q N -0.405 119.465 119.800 0.117 0.000 2.061 5 Q HA -0.282 4.113 4.340 0.091 0.000 0.204 5 Q C 2.262 178.337 176.000 0.125 0.000 0.984 5 Q CA 3.293 59.156 55.803 0.100 0.000 0.846 5 Q CB -0.295 28.482 28.738 0.065 0.000 0.902 5 Q HN -0.078 8.138 8.270 0.087 0.107 0.421 6 c N 0.091 118.779 118.600 0.147 0.000 2.429 6 c HA -0.373 4.254 4.570 0.094 0.000 0.277 6 c C 1.874 176.063 174.090 0.165 0.000 1.262 6 c CA 4.197 60.613 56.329 0.146 0.000 1.733 6 c CB -2.126 40.483 42.510 0.166 0.000 2.010 6 c HN -0.551 7.765 8.230 0.143 0.000 0.483 7 F N 0.429 120.445 119.950 0.109 0.000 2.102 7 F HA -0.271 4.544 4.527 0.119 -0.217 0.298 7 F C 2.686 178.527 175.800 0.068 0.000 1.105 7 F CA 3.617 61.682 58.000 0.107 0.000 1.239 7 F CB 0.259 39.333 39.000 0.124 0.000 0.991 7 F HN 0.011 8.509 8.300 0.455 0.074 0.474 8 S N -0.879 114.959 115.700 0.230 0.000 2.383 8 S HA -0.322 4.231 4.470 0.138 0.000 0.229 8 S C 1.892 176.532 174.600 0.066 0.000 1.030 8 S CA 3.030 61.309 58.200 0.132 0.000 1.002 8 S CB -0.050 63.216 63.200 0.110 0.000 0.829 8 S HN 0.066 8.531 8.310 0.258 0.000 0.467 9 D N -0.093 120.339 120.400 0.054 0.000 2.652 9 D HA -0.069 4.582 4.640 0.019 0.000 0.247 9 D C -0.127 176.164 176.300 -0.015 0.000 1.232 9 D CA -0.520 53.493 54.000 0.022 0.000 0.863 9 D CB -1.095 39.723 40.800 0.029 0.000 1.023 9 D HN -0.452 7.877 8.370 0.080 0.089 0.474 10 G N -2.807 105.967 108.800 -0.042 0.000 2.196 10 G HA2 -0.360 3.562 3.960 -0.063 0.000 0.268 10 G HA3 -0.360 3.542 3.960 -0.097 0.000 0.268 10 G C 0.319 175.117 174.900 -0.170 0.000 0.975 10 G CA 0.399 45.444 45.100 -0.092 0.000 0.648 10 G HN -0.518 7.620 8.290 -0.017 0.141 0.538 11 G N -1.206 107.481 108.800 -0.187 0.000 2.432 11 G HA2 0.023 3.981 3.960 -0.093 0.000 0.257 11 G HA3 0.023 3.903 3.960 -0.133 0.000 0.257 11 G C -1.237 173.381 174.900 -0.471 0.000 1.238 11 G CA -0.956 44.025 45.100 -0.197 0.000 0.838 11 G HN -0.356 7.793 8.290 -0.121 0.069 0.547 12 D N 2.542 122.744 120.400 -0.330 0.000 2.685 12 D HA 0.129 4.318 4.640 -0.751 0.000 0.257 12 D C -0.095 176.066 176.300 -0.233 0.000 1.472 12 D CA 1.683 55.437 54.000 -0.410 0.000 1.125 12 D CB 1.744 42.390 40.800 -0.256 0.000 0.969 12 D HN 0.124 8.388 8.370 -0.177 0.000 0.281 13 c N -3.368 115.140 118.600 -0.153 0.000 2.857 13 c HA 0.266 4.687 4.570 -0.249 0.000 0.328 13 c C 1.353 175.543 174.090 0.167 0.000 1.957 13 c CA 0.469 56.714 56.329 -0.141 0.000 2.134 13 c CB 0.673 42.977 42.510 -0.344 0.000 1.814 13 c HN -0.045 8.100 8.230 -0.142 0.000 0.703 14 T N 1.926 116.524 114.554 0.073 0.000 2.652 14 T HA -0.192 4.288 4.350 0.215 0.000 0.267 14 T C 0.993 175.789 174.700 0.159 0.000 1.039 14 T CA 3.958 66.138 62.100 0.135 0.000 1.153 14 T CB -0.645 68.255 68.868 0.053 0.000 0.863 14 T HN -0.185 8.044 8.240 -0.018 0.000 0.428 15 T N 1.094 115.703 114.554 0.091 0.000 3.500 15 T HA -0.017 4.372 4.350 0.064 0.000 0.244 15 T C -0.874 173.886 174.700 0.100 0.000 0.962 15 T CA 0.506 62.646 62.100 0.067 0.000 0.932 15 T CB -1.476 67.400 68.868 0.013 0.000 1.096 15 T HN 0.154 8.421 8.240 0.044 0.000 0.617 16 c N -0.943 117.770 118.600 0.189 0.000 3.432 16 c HA 0.128 4.778 4.570 0.133 0.000 0.501 16 c C 0.680 174.907 174.090 0.230 0.000 1.239 16 c CA 0.607 57.066 56.329 0.217 0.000 2.438 16 c CB 0.656 43.365 42.510 0.331 0.000 3.187 16 c HN -0.118 8.118 8.230 0.238 0.137 0.458 17 F N 3.083 123.143 119.950 0.183 0.000 2.115 17 F HA -0.377 4.352 4.527 0.083 -0.151 0.300 17 F C 0.315 176.154 175.800 0.066 0.000 1.092 17 F CA 2.303 60.379 58.000 0.126 0.000 1.245 17 F CB 0.646 39.750 39.000 0.175 0.000 0.995 17 F HN 0.312 8.952 8.300 0.567 0.000 0.481 18 N N -2.688 116.020 118.700 0.013 0.000 2.725 18 N HA -0.411 4.327 4.740 -0.004 0.000 0.249 18 N C -0.936 174.438 175.510 -0.227 0.000 1.103 18 N CA 0.831 53.829 53.050 -0.088 0.000 0.707 18 N CB -0.654 37.778 38.487 -0.092 0.000 1.043 18 N HN -0.181 8.313 8.380 0.191 0.000 0.553 19 N N -3.030 115.517 118.700 -0.255 0.000 2.667 19 N HA -0.323 4.307 4.740 -0.183 0.000 0.263 19 N C 0.079 175.195 175.510 -0.656 0.000 1.038 19 N CA 0.735 53.590 53.050 -0.325 0.000 0.749 19 N CB -1.012 37.465 38.487 -0.016 0.000 0.892 19 N HN 0.208 8.581 8.380 0.018 0.017 0.546 20 G N -3.371 104.484 108.800 -1.575 0.000 2.175 20 G HA2 -0.459 3.237 3.960 -0.439 0.000 0.244 20 G HA3 -0.459 2.786 3.960 -1.191 0.000 0.244 20 G C 0.059 174.686 174.900 -0.455 0.000 0.982 20 G CA 0.466 45.002 45.100 -0.940 0.000 0.641 20 G HN -0.126 6.189 8.290 -3.290 0.000 0.527 21 T N 1.737 116.042 114.554 -0.414 0.000 3.040 21 T HA 0.250 4.503 4.350 -0.161 0.000 0.266 21 T C 0.888 175.485 174.700 -0.171 0.000 1.005 21 T CA -0.061 61.910 62.100 -0.214 0.000 0.906 21 T CB 0.912 69.689 68.868 -0.153 0.000 1.082 21 T HN -0.404 7.455 8.240 -0.532 0.062 0.531 22 G N 2.474 111.144 108.800 -0.218 0.000 2.570 22 G HA2 0.144 4.349 3.960 -0.083 0.000 0.276 22 G HA3 0.144 4.061 3.960 -0.072 0.000 0.276 22 G C -1.219 173.647 174.900 -0.057 0.000 1.346 22 G CA -0.957 44.081 45.100 -0.103 0.000 1.034 22 G HN -0.604 7.453 8.290 -0.389 0.000 0.512 23 P HA -0.040 4.365 4.420 -0.026 0.000 0.211 23 P C 0.043 177.302 177.300 -0.070 0.000 1.191 23 P CA 0.795 63.878 63.100 -0.027 0.000 0.909 23 P CB 0.309 32.011 31.700 0.003 0.000 0.770 24 c N -0.658 117.847 118.600 -0.158 0.000 2.773 24 c HA 0.018 4.426 4.570 -0.270 0.000 0.442 24 c C 0.045 174.084 174.090 -0.084 0.000 1.028 24 c CA 0.059 56.166 56.329 -0.369 0.000 1.164 24 c CB -3.171 38.575 42.510 -1.273 0.000 1.593 24 c HN 0.271 8.434 8.230 -0.112 0.000 0.557 25 A N 4.408 127.258 122.820 0.051 0.000 1.971 25 A HA 0.156 4.871 4.320 0.659 0.000 0.200 25 A C 1.223 178.943 177.584 0.227 0.000 1.658 25 A CA 1.923 54.100 52.037 0.233 0.000 0.962 25 A CB 0.971 19.941 19.000 -0.050 0.000 1.053 25 A HN 0.307 8.399 8.150 -0.013 0.050 0.533 26 N N -0.486 118.271 118.700 0.096 0.000 2.289 26 N HA -0.251 4.556 4.740 0.111 0.000 0.184 26 N C 0.904 176.476 175.510 0.104 0.000 1.016 26 N CA 2.682 55.786 53.050 0.090 0.000 0.872 26 N CB -0.671 37.843 38.487 0.045 0.000 0.973 26 N HN 0.409 8.815 8.380 0.043 0.000 0.433 27 c N -2.583 116.065 118.600 0.080 0.000 2.460 27 c HA -0.122 4.517 4.570 0.114 0.000 0.291 27 c C 0.572 174.797 174.090 0.226 0.000 1.493 27 c CA 0.867 57.261 56.329 0.108 0.000 1.748 27 c CB -2.562 39.948 42.510 -0.001 0.000 1.656 27 c HN 0.193 8.432 8.230 0.034 0.011 0.576 28 L N -1.236 120.097 121.223 0.182 0.000 2.541 28 L HA 0.055 4.485 4.340 0.150 0.000 0.187 28 L C 1.816 178.608 176.870 -0.129 0.000 1.098 28 L CA 1.567 56.468 54.840 0.102 0.000 0.846 28 L CB -0.041 42.069 42.059 0.085 0.000 1.151 28 L HN -0.405 7.745 8.230 0.186 0.192 0.492 29 A N 1.281 124.117 122.820 0.026 0.000 1.823 29 A HA -0.080 4.207 4.320 -0.056 0.000 0.214 29 A C 1.167 178.768 177.584 0.028 0.000 1.225 29 A CA 2.347 54.388 52.037 0.006 0.000 0.604 29 A CB -0.385 18.663 19.000 0.080 0.000 0.878 29 A HN -0.543 7.687 8.150 0.133 0.000 0.450 30 G N -1.264 107.588 108.800 0.087 0.000 3.101 30 G HA2 0.020 4.029 3.960 0.081 0.000 0.272 30 G HA3 0.020 4.042 3.960 0.103 0.000 0.272 30 G C -1.123 173.879 174.900 0.168 0.000 0.801 30 G CA -0.438 44.727 45.100 0.108 0.000 1.978 30 G HN 0.256 8.599 8.290 0.089 0.000 0.591 31 Y N 2.352 122.614 120.300 -0.063 0.000 2.685 31 Y HA 0.537 5.043 4.550 -0.072 0.000 0.339 31 Y C -1.515 174.317 175.900 -0.113 0.000 0.961 31 Y CA -4.461 53.577 58.100 -0.102 0.000 1.330 31 Y CB -1.260 37.092 38.460 -0.180 0.000 1.269 31 Y HN -0.438 8.061 8.280 0.436 0.043 0.566 32 P HA -0.059 4.213 4.420 -0.247 0.000 0.221 32 P C 0.054 177.232 177.300 -0.204 0.000 1.155 32 P CA 1.253 64.255 63.100 -0.163 0.000 0.812 32 P CB 0.058 31.729 31.700 -0.049 0.000 0.801 33 A N -3.584 119.152 122.820 -0.140 0.000 2.275 33 A HA 0.188 4.438 4.320 -0.115 0.000 0.212 33 A C 0.603 178.107 177.584 -0.133 0.000 1.201 33 A CA -0.468 51.500 52.037 -0.115 0.000 0.843 33 A CB -0.021 18.941 19.000 -0.064 0.000 0.873 33 A HN 0.097 8.190 8.150 -0.094 0.000 0.492 34 G N -1.928 106.755 108.800 -0.194 0.000 2.448 34 G HA2 -0.249 3.627 3.960 -0.140 0.000 0.218 34 G HA3 -0.249 3.666 3.960 -0.075 0.000 0.218 34 G C 0.428 175.247 174.900 -0.136 0.000 1.135 34 G CA 1.649 46.664 45.100 -0.141 0.000 0.784 34 G HN -0.464 7.467 8.290 -0.281 0.190 0.543 35 c N -0.797 117.685 118.600 -0.196 0.000 2.492 35 c HA -0.105 4.407 4.570 -0.097 0.000 0.279 35 c C 1.488 175.522 174.090 -0.093 0.000 1.335 35 c CA 1.767 58.014 56.329 -0.138 0.000 1.734 35 c CB -1.228 41.176 42.510 -0.177 0.000 2.027 35 c HN 0.199 8.238 8.230 -0.288 0.018 0.496 36 S N -1.549 114.093 115.700 -0.096 0.000 2.603 36 S HA -0.255 4.180 4.470 -0.059 0.000 0.229 36 S C -0.090 174.477 174.600 -0.054 0.000 0.972 36 S CA 0.835 58.994 58.200 -0.068 0.000 0.935 36 S CB -0.547 62.611 63.200 -0.069 0.000 0.769 36 S HN -0.020 8.217 8.310 -0.122 0.000 0.536 37 N N 1.274 119.940 118.700 -0.057 0.000 2.328 37 N HA -0.025 4.692 4.740 -0.038 0.000 0.277 37 N C 0.374 175.861 175.510 -0.038 0.000 1.286 37 N CA 0.111 53.135 53.050 -0.043 0.000 0.949 37 N CB 1.501 39.963 38.487 -0.043 0.000 1.136 37 N HN -0.710 7.425 8.380 -0.073 0.201 0.550 38 S N -2.250 113.430 115.700 -0.032 0.000 2.931 38 S HA -0.011 4.437 4.470 -0.037 0.000 0.251 38 S C -0.002 174.576 174.600 -0.037 0.000 1.078 38 S CA 2.441 60.621 58.200 -0.034 0.000 0.835 38 S CB 0.788 63.971 63.200 -0.028 0.000 0.798 38 S HN 0.248 8.540 8.310 -0.030 0.000 0.495 39 D N 3.580 123.962 120.400 -0.031 0.000 2.144 39 D HA -0.201 4.622 4.640 -0.029 -0.201 0.199 39 D C 1.400 177.677 176.300 -0.038 0.000 0.984 39 D CA 2.236 56.218 54.000 -0.030 0.000 0.834 39 D CB -0.169 40.618 40.800 -0.021 0.000 0.955 39 D HN 0.300 8.654 8.370 -0.026 0.000 0.465 40 c N -3.788 114.792 118.600 -0.035 0.000 2.467 40 c HA 0.193 4.719 4.570 -0.073 0.000 0.279 40 c C 2.087 176.199 174.090 0.037 0.000 1.347 40 c CA 1.042 57.356 56.329 -0.023 0.000 1.748 40 c CB -0.986 41.517 42.510 -0.011 0.000 1.977 40 c HN 0.326 8.498 8.230 -0.031 0.040 0.501 41 T N 3.593 118.145 114.554 -0.003 0.000 2.777 41 T HA -0.260 4.198 4.350 0.016 -0.098 0.266 41 T C 1.502 176.200 174.700 -0.004 0.000 1.040 41 T CA 5.071 67.170 62.100 -0.001 0.000 1.141 41 T CB -0.470 68.377 68.868 -0.034 0.000 0.868 41 T HN -0.480 7.592 8.240 -0.026 0.153 0.444 42 A N 0.896 123.659 122.820 -0.095 0.000 1.898 42 A HA -0.232 4.018 4.320 -0.116 0.000 0.216 42 A C 1.208 178.656 177.584 -0.227 0.000 1.181 42 A CA 3.082 54.999 52.037 -0.201 0.000 0.620 42 A CB -1.058 17.733 19.000 -0.350 0.000 0.819 42 A HN -0.491 7.593 8.150 -0.111 0.000 0.442 43 F N -0.237 119.441 119.950 -0.454 0.000 2.043 43 F HA -0.410 4.120 4.527 0.005 0.000 0.297 43 F C 1.233 177.104 175.800 0.118 0.000 1.118 43 F CA 3.198 61.140 58.000 -0.096 0.000 1.202 43 F CB -0.192 38.867 39.000 0.099 0.000 0.965 43 F HN -0.304 7.896 8.300 -0.166 0.000 0.482 44 L N -3.135 118.398 121.223 0.516 0.000 2.083 44 L HA -0.554 4.203 4.340 0.695 0.000 0.209 44 L C 2.355 179.381 176.870 0.261 0.000 1.083 44 L CA 2.916 58.050 54.840 0.490 0.000 0.752 44 L CB -0.810 41.482 42.059 0.388 0.000 0.899 44 L HN 0.141 8.673 8.230 0.504 0.000 0.433 45 S N -1.045 114.734 115.700 0.131 0.000 2.374 45 S HA -0.476 4.173 4.470 0.073 -0.135 0.227 45 S C 1.840 176.480 174.600 0.066 0.000 1.037 45 S CA 3.716 61.958 58.200 0.071 0.000 1.024 45 S CB -0.058 63.154 63.200 0.020 0.000 0.861 45 S HN 0.267 8.536 8.310 0.109 0.107 0.456 46 Q N 0.862 120.694 119.800 0.053 0.000 1.890 46 Q HA -0.189 4.168 4.340 0.028 0.000 0.208 46 Q C 2.837 178.826 176.000 -0.018 0.000 0.982 46 Q CA 3.008 58.826 55.803 0.025 0.000 0.856 46 Q CB 0.014 28.793 28.738 0.069 0.000 0.915 46 Q HN -0.550 7.749 8.270 0.049 0.000 0.427 47 c N -2.463 116.067 118.600 -0.118 0.000 2.409 47 c HA -0.152 4.248 4.570 -0.284 0.000 0.288 47 c C 1.292 175.253 174.090 -0.216 0.000 1.395 47 c CA 1.870 58.041 56.329 -0.263 0.000 1.792 47 c CB -1.624 40.546 42.510 -0.567 0.000 1.847 47 c HN 0.027 8.142 8.230 -0.192 0.000 0.534 48 Y N -3.649 116.669 120.300 0.030 0.000 2.437 48 Y HA 0.059 4.637 4.550 0.047 0.000 0.266 48 Y C 0.308 176.250 175.900 0.071 0.000 1.077 48 Y CA -0.043 58.109 58.100 0.087 0.000 1.235 48 Y CB 1.751 40.364 38.460 0.255 0.000 1.303 48 Y HN -0.008 8.275 8.280 0.264 0.155 0.536 49 G N -2.817 106.104 108.800 0.202 0.000 2.238 49 G HA2 -0.211 3.818 3.960 0.115 0.000 0.217 49 G HA3 -0.211 3.856 3.960 0.080 -0.059 0.217 49 G C -0.099 174.860 174.900 0.098 0.000 0.996 49 G CA -0.048 45.125 45.100 0.121 0.000 0.632 49 G HN -0.273 8.132 8.290 0.193 0.000 0.503 50 G N 0.794 109.671 108.800 0.128 0.000 2.417 50 G HA2 -0.387 3.593 3.960 0.033 0.000 0.291 50 G HA3 -0.387 3.599 3.960 0.043 0.000 0.291 50 G C -0.138 174.752 174.900 -0.018 0.000 1.094 50 G CA -0.032 45.096 45.100 0.046 0.000 1.146 50 G HN -0.600 7.753 8.290 0.231 0.075 0.519 51 c N 0.000 118.568 118.600 -0.054 0.000 2.653 51 c HA 0.000 4.525 4.570 -0.076 0.000 0.325 51 c CA 0.000 56.282 56.329 -0.079 0.000 1.963 51 c CB 0.000 42.419 42.510 -0.152 0.000 2.134 51 c HN 0.000 8.211 8.230 -0.032 0.000 0.568