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 1dv0_6_A DATA FIRST_RESID 1 DATA SEQUENCE QEKEAIERLK ALGFPESLVI QAYFACEKNE NLAANFLLSQ NFDDE 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 4.354 4.340 0.023 0.000 0.214 1 Q C 0.000 176.013 176.000 0.022 0.000 1.003 1 Q CA 0.000 55.815 55.803 0.020 0.000 1.022 1 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 2 E N 0.348 120.570 120.200 0.038 0.000 2.340 2 E HA 0.019 4.374 4.350 0.008 0.000 0.194 2 E C 1.035 177.600 176.600 -0.058 0.000 0.996 2 E CA 0.594 57.007 56.400 0.021 0.000 0.869 2 E CB 0.248 30.032 29.700 0.139 0.000 0.835 2 E HN 0.361 8.757 8.360 0.060 0.000 0.493 3 K N -1.678 118.712 120.400 -0.016 0.000 2.189 3 K HA -0.476 3.822 4.320 -0.038 0.000 0.207 3 K C 1.004 177.564 176.600 -0.066 0.000 1.046 3 K CA 2.934 59.200 56.287 -0.035 0.000 0.928 3 K CB -0.697 31.797 32.500 -0.010 0.000 0.720 3 K HN 0.188 8.449 8.250 0.019 0.000 0.458 4 E N -0.829 119.332 120.200 -0.064 0.000 2.033 4 E HA -0.343 3.983 4.350 -0.040 0.000 0.199 4 E C 2.242 178.778 176.600 -0.106 0.000 1.011 4 E CA 2.482 58.846 56.400 -0.061 0.000 0.815 4 E CB -1.009 28.670 29.700 -0.035 0.000 0.755 4 E HN -0.234 8.057 8.360 -0.046 0.042 0.451 5 A N -1.614 121.076 122.820 -0.217 0.000 2.014 5 A HA -0.128 4.086 4.320 -0.177 0.000 0.218 5 A C 1.947 179.348 177.584 -0.304 0.000 1.163 5 A CA 2.389 54.219 52.037 -0.345 0.000 0.652 5 A CB -0.644 17.817 19.000 -0.899 0.000 0.808 5 A HN -0.251 7.761 8.150 -0.231 0.000 0.449 6 I N -4.261 116.160 120.570 -0.248 0.000 2.916 6 I HA -0.471 3.596 4.170 -0.172 0.000 0.267 6 I C 0.400 176.474 176.117 -0.072 0.000 1.263 6 I CA 2.629 63.840 61.300 -0.148 0.000 1.471 6 I CB -0.705 37.235 38.000 -0.099 0.000 1.089 6 I HN -0.534 7.401 8.210 -0.231 0.137 0.468 7 E N -2.254 117.909 120.200 -0.062 0.000 2.372 7 E HA -0.057 4.288 4.350 -0.008 0.000 0.201 7 E C 1.525 178.121 176.600 -0.007 0.000 0.938 7 E CA 1.161 57.548 56.400 -0.022 0.000 0.944 7 E CB 0.308 29.998 29.700 -0.017 0.000 0.937 7 E HN -0.648 7.486 8.360 -0.087 0.174 0.495 8 R N -0.159 120.326 120.500 -0.026 0.000 2.200 8 R HA -0.115 4.234 4.340 0.015 0.000 0.208 8 R C 2.165 178.474 176.300 0.015 0.000 1.033 8 R CA 2.553 58.653 56.100 -0.001 0.000 1.000 8 R CB 0.165 30.461 30.300 -0.007 0.000 0.906 8 R HN -0.651 7.471 8.270 -0.060 0.112 0.462 9 L N -2.554 118.663 121.223 -0.010 0.000 2.209 9 L HA -0.166 4.162 4.340 -0.020 0.000 0.207 9 L C 1.266 178.173 176.870 0.060 0.000 1.094 9 L CA 2.356 57.189 54.840 -0.010 0.000 0.790 9 L CB 0.070 42.107 42.059 -0.037 0.000 0.932 9 L HN 0.279 8.440 8.230 -0.045 0.042 0.447 10 K N -1.196 119.249 120.400 0.075 0.000 2.167 10 K HA -0.141 4.431 4.320 0.206 -0.128 0.203 10 K C 2.146 178.833 176.600 0.146 0.000 1.052 10 K CA 2.293 58.658 56.287 0.130 0.000 0.956 10 K CB -0.114 32.425 32.500 0.066 0.000 0.735 10 K HN -0.167 8.003 8.250 0.027 0.096 0.451 11 A N -0.524 122.357 122.820 0.102 0.000 2.066 11 A HA -0.118 4.247 4.320 0.074 0.000 0.218 11 A C 1.658 179.318 177.584 0.128 0.000 1.157 11 A CA 2.139 54.229 52.037 0.088 0.000 0.670 11 A CB -0.735 18.298 19.000 0.055 0.000 0.804 11 A HN -0.350 7.633 8.150 0.073 0.211 0.453 12 L N -4.270 117.070 121.223 0.194 0.000 2.261 12 L HA -0.293 4.165 4.340 0.197 0.000 0.216 12 L C 0.795 177.889 176.870 0.374 0.000 1.114 12 L CA 1.286 56.303 54.840 0.295 0.000 0.777 12 L CB 0.006 42.233 42.059 0.281 0.000 0.910 12 L HN -0.490 7.711 8.230 0.173 0.133 0.440 13 G N -4.831 104.146 108.800 0.296 0.000 2.173 13 G HA2 -0.275 3.692 3.960 0.012 0.000 0.142 13 G HA3 -0.275 3.617 3.960 -0.114 0.000 0.142 13 G C -0.565 174.222 174.900 -0.189 0.000 1.019 13 G CA -0.608 44.492 45.100 0.000 0.000 0.699 13 G HN -0.484 7.808 8.290 0.311 0.184 0.495 14 F N 0.244 120.205 119.950 0.018 0.000 2.483 14 F HA 0.426 4.964 4.527 0.018 0.000 0.329 14 F C -1.830 173.978 175.800 0.014 0.000 1.064 14 F CA -3.290 54.723 58.000 0.021 0.000 0.986 14 F CB 0.960 39.982 39.000 0.037 0.000 1.218 14 F HN -0.777 7.765 8.300 0.542 0.083 0.484 15 P HA 0.142 4.602 4.420 0.066 0.000 0.282 15 P C -0.123 177.234 177.300 0.094 0.000 1.249 15 P CA -0.735 62.421 63.100 0.094 0.000 0.806 15 P CB 1.000 32.736 31.700 0.060 0.000 0.984 16 E N 1.132 121.361 120.200 0.048 0.000 2.333 16 E HA -0.475 3.887 4.350 0.020 0.000 0.200 16 E C 1.976 178.578 176.600 0.003 0.000 1.010 16 E CA 3.769 60.180 56.400 0.018 0.000 0.841 16 E CB -0.405 29.291 29.700 -0.005 0.000 0.757 16 E HN 0.503 8.886 8.360 0.038 0.000 0.508 17 S N -1.659 114.052 115.700 0.020 0.000 2.371 17 S HA -0.154 4.302 4.470 -0.024 0.000 0.224 17 S C 1.480 176.098 174.600 0.030 0.000 1.029 17 S CA 3.320 61.525 58.200 0.008 0.000 0.978 17 S CB -0.286 62.924 63.200 0.017 0.000 0.833 17 S HN 0.097 8.357 8.310 0.034 0.070 0.466 18 L N -1.336 119.936 121.223 0.082 0.000 2.341 18 L HA 0.092 4.503 4.340 0.118 0.000 0.214 18 L C 1.671 178.616 176.870 0.126 0.000 1.115 18 L CA 2.282 57.198 54.840 0.128 0.000 0.820 18 L CB -0.739 41.430 42.059 0.184 0.000 0.944 18 L HN -0.629 7.658 8.230 0.095 0.000 0.452 19 V N 0.587 120.555 119.914 0.089 0.000 2.270 19 V HA -0.515 3.654 4.120 0.080 0.000 0.245 19 V C 1.627 177.755 176.094 0.057 0.000 1.043 19 V CA 4.922 67.262 62.300 0.067 0.000 1.014 19 V CB -0.495 31.348 31.823 0.033 0.000 0.645 19 V HN -0.487 7.626 8.190 0.083 0.127 0.447 20 I N -0.703 119.846 120.570 -0.035 0.000 2.118 20 I HA -0.553 3.539 4.170 -0.130 0.000 0.241 20 I C 1.821 177.844 176.117 -0.158 0.000 1.070 20 I CA 3.816 65.004 61.300 -0.187 0.000 1.327 20 I CB -0.731 37.076 38.000 -0.322 0.000 1.034 20 I HN -0.480 7.706 8.210 -0.040 0.000 0.405 21 Q N -1.697 118.055 119.800 -0.080 0.000 2.297 21 Q HA -0.217 4.087 4.340 -0.060 0.000 0.204 21 Q C 2.367 178.397 176.000 0.050 0.000 0.962 21 Q CA 2.802 58.597 55.803 -0.014 0.000 0.879 21 Q CB -0.417 28.334 28.738 0.023 0.000 0.947 21 Q HN -0.397 7.836 8.270 -0.060 0.000 0.462 22 A N 0.762 123.654 122.820 0.121 0.000 1.854 22 A HA -0.216 4.090 4.320 -0.024 0.000 0.214 22 A C 1.894 179.525 177.584 0.079 0.000 1.192 22 A CA 2.866 54.980 52.037 0.127 0.000 0.611 22 A CB -0.966 18.202 19.000 0.279 0.000 0.832 22 A HN -0.410 7.658 8.150 0.127 0.158 0.442 23 Y N 0.054 120.401 120.300 0.078 0.000 2.114 23 Y HA -0.365 4.202 4.550 0.028 0.000 0.284 23 Y C 2.699 178.659 175.900 0.099 0.000 1.143 23 Y CA 3.513 61.677 58.100 0.107 0.000 1.135 23 Y CB 0.076 38.660 38.460 0.207 0.000 0.980 23 Y HN -0.187 8.320 8.280 0.378 0.000 0.499 24 F N -2.997 116.984 119.950 0.052 0.000 2.171 24 F HA -0.382 4.139 4.527 -0.010 0.000 0.300 24 F C 2.623 178.345 175.800 -0.131 0.000 1.090 24 F CA 3.007 60.991 58.000 -0.026 0.000 1.293 24 F CB -0.894 38.105 39.000 -0.001 0.000 1.013 24 F HN -0.200 8.586 8.300 0.811 0.000 0.486 25 A N -1.086 121.715 122.820 -0.031 0.000 2.014 25 A HA -0.157 4.064 4.320 -0.165 0.000 0.218 25 A C 1.033 178.396 177.584 -0.368 0.000 1.163 25 A CA 2.462 54.339 52.037 -0.267 0.000 0.652 25 A CB -0.722 17.960 19.000 -0.529 0.000 0.808 25 A HN -0.121 7.934 8.150 0.015 0.104 0.449 26 C N -2.476 116.614 119.300 -0.350 0.000 2.625 26 C HA 0.025 4.304 4.460 -0.302 0.000 0.285 26 C C -1.480 173.360 174.990 -0.249 0.000 1.279 26 C CA 0.082 58.919 59.018 -0.302 0.000 1.698 26 C CB 0.096 27.678 27.740 -0.264 0.000 1.821 26 C HN -0.478 7.455 8.230 -0.271 0.134 0.600 27 E N -0.336 119.732 120.200 -0.219 0.000 2.442 27 E HA -0.408 3.821 4.350 -0.201 0.000 0.177 27 E C -1.046 175.386 176.600 -0.279 0.000 1.505 27 E CA 1.043 57.315 56.400 -0.214 0.000 0.662 27 E CB -1.749 27.848 29.700 -0.171 0.000 1.117 27 E HN -0.715 7.333 8.360 -0.194 0.196 0.375 28 K N -2.378 117.840 120.400 -0.303 0.000 3.196 28 K HA -0.422 3.860 4.320 -0.153 -0.054 0.261 28 K C -1.191 175.018 176.600 -0.651 0.000 0.872 28 K CA 1.415 57.517 56.287 -0.309 0.000 0.645 28 K CB -1.539 30.857 32.500 -0.175 0.000 1.433 28 K HN -0.079 8.019 8.250 -0.253 0.000 0.471 29 N N -2.247 115.870 118.700 -0.971 0.000 2.417 29 N HA 0.073 4.541 4.740 -0.454 0.000 0.300 29 N C 0.254 175.213 175.510 -0.919 0.000 1.102 29 N CA -0.876 51.760 53.050 -0.689 0.000 0.886 29 N CB 2.522 40.787 38.487 -0.370 0.000 1.203 29 N HN -0.878 6.969 8.380 -0.862 0.015 0.496 30 E N 2.813 122.815 120.200 -0.330 0.000 2.057 30 E HA -0.191 4.304 4.350 0.241 0.000 0.190 30 E C 1.467 178.067 176.600 0.000 0.000 0.969 30 E CA 3.017 59.427 56.400 0.016 0.000 0.812 30 E CB -0.065 29.722 29.700 0.144 0.000 0.777 30 E HN 0.476 8.710 8.360 -0.209 0.000 0.455 31 N N -1.335 117.341 118.700 -0.041 0.000 2.106 31 N HA -0.226 4.516 4.740 0.004 0.000 0.188 31 N C 0.976 176.469 175.510 -0.029 0.000 1.029 31 N CA 2.737 55.774 53.050 -0.022 0.000 0.848 31 N CB -0.423 38.050 38.487 -0.025 0.000 1.007 31 N HN 0.014 8.357 8.380 -0.061 0.000 0.423 32 L N -1.250 119.930 121.223 -0.072 0.000 2.141 32 L HA -0.154 4.176 4.340 -0.016 0.000 0.209 32 L C 1.070 177.931 176.870 -0.015 0.000 1.094 32 L CA 2.196 57.004 54.840 -0.053 0.000 0.763 32 L CB 0.207 42.205 42.059 -0.101 0.000 0.908 32 L HN 0.039 8.202 8.230 -0.110 0.000 0.437 33 A N -1.693 121.084 122.820 -0.071 0.000 1.929 33 A HA -0.265 4.103 4.320 0.081 0.000 0.216 33 A C 0.987 178.616 177.584 0.074 0.000 1.176 33 A CA 2.602 54.660 52.037 0.035 0.000 0.628 33 A CB -0.804 18.256 19.000 0.099 0.000 0.816 33 A HN -0.647 7.390 8.150 -0.162 0.016 0.444 34 A N -4.374 118.469 122.820 0.039 0.000 2.252 34 A HA -0.087 4.202 4.320 -0.053 0.000 0.207 34 A C -0.079 177.504 177.584 -0.002 0.000 1.194 34 A CA 1.558 53.595 52.037 -0.001 0.000 0.809 34 A CB -0.851 18.158 19.000 0.015 0.000 0.814 34 A HN -0.164 7.924 8.150 0.032 0.082 0.482 35 N N -2.905 115.814 118.700 0.032 0.000 2.382 35 N HA 0.100 4.850 4.740 0.016 0.000 0.200 35 N C 0.554 176.105 175.510 0.069 0.000 1.122 35 N CA 1.071 54.145 53.050 0.040 0.000 0.870 35 N CB 2.081 40.594 38.487 0.044 0.000 1.176 35 N HN -0.547 7.626 8.380 0.054 0.240 0.474 36 F N 1.292 121.221 119.950 -0.036 0.000 2.664 36 F HA -0.058 4.476 4.527 0.011 0.000 0.296 36 F C 0.567 176.353 175.800 -0.023 0.000 1.125 36 F CA 2.322 60.316 58.000 -0.011 0.000 1.444 36 F CB 0.716 39.711 39.000 -0.009 0.000 1.114 36 F HN -0.305 8.001 8.300 0.209 0.120 0.576 37 L N -2.154 119.067 121.223 -0.004 0.000 2.168 37 L HA -0.234 4.011 4.340 -0.159 0.000 0.203 37 L C 0.811 177.545 176.870 -0.228 0.000 1.078 37 L CA 2.413 57.104 54.840 -0.248 0.000 0.780 37 L CB 0.651 42.413 42.059 -0.495 0.000 0.939 37 L HN -0.108 8.102 8.230 0.026 0.035 0.451 38 L N -4.701 116.450 121.223 -0.121 0.000 2.693 38 L HA 0.154 4.563 4.340 0.116 0.000 0.235 38 L C 0.531 177.412 176.870 0.018 0.000 1.127 38 L CA 0.828 55.671 54.840 0.004 0.000 0.914 38 L CB 0.662 42.726 42.059 0.008 0.000 1.193 38 L HN -0.494 7.677 8.230 -0.098 0.000 0.502 39 S N -2.071 113.614 115.700 -0.024 0.000 2.960 39 S HA 0.064 4.529 4.470 -0.007 0.000 0.256 39 S C -0.813 173.739 174.600 -0.080 0.000 1.017 39 S CA -0.351 57.834 58.200 -0.025 0.000 1.144 39 S CB 0.709 63.907 63.200 -0.004 0.000 1.109 39 S HN -0.729 7.425 8.310 -0.051 0.125 0.638 40 Q N 0.933 120.627 119.800 -0.177 0.000 2.851 40 Q HA -0.162 3.777 4.340 -0.668 0.000 0.319 40 Q C -0.313 175.572 176.000 -0.192 0.000 1.225 40 Q CA 1.489 57.058 55.803 -0.390 0.000 1.110 40 Q CB -0.400 28.091 28.738 -0.411 0.000 1.128 40 Q HN -0.171 8.013 8.270 -0.144 0.000 0.440 41 N N 3.819 122.453 118.700 -0.111 0.000 2.454 41 N HA -0.066 4.676 4.740 0.003 0.000 0.177 41 N C -0.136 175.468 175.510 0.156 0.000 1.049 41 N CA 0.343 53.402 53.050 0.015 0.000 0.887 41 N CB 0.266 38.766 38.487 0.021 0.000 1.095 41 N HN 0.380 8.671 8.380 -0.148 0.000 0.446 42 F N -1.319 118.596 119.950 -0.059 0.000 2.912 42 F HA -0.211 4.389 4.527 0.122 0.000 0.349 42 F C -1.535 174.295 175.800 0.051 0.000 0.986 42 F CA -0.248 57.771 58.000 0.032 0.000 1.216 42 F CB -0.645 38.359 39.000 0.007 0.000 1.406 42 F HN -0.288 8.053 8.300 0.069 0.000 0.709 43 D N -2.554 117.884 120.400 0.063 0.000 2.265 43 D HA -0.266 4.413 4.640 0.065 0.000 0.208 43 D C -0.247 176.054 176.300 0.001 0.000 0.977 43 D CA 0.846 54.869 54.000 0.038 0.000 0.871 43 D CB -0.015 40.800 40.800 0.024 0.000 0.925 43 D HN -0.079 8.329 8.370 0.062 0.000 0.485 44 D N 1.536 121.877 120.400 -0.098 0.000 2.356 44 D HA -0.095 4.502 4.640 -0.071 0.000 0.272 44 D C -0.199 176.103 176.300 0.005 0.000 1.337 44 D CA 0.558 54.486 54.000 -0.121 0.000 0.970 44 D CB 0.032 40.642 40.800 -0.316 0.000 1.092 44 D HN -0.059 8.161 8.370 -0.183 0.040 0.516 45 E N 0.000 120.220 120.200 0.034 0.000 2.725 45 E HA 0.000 4.404 4.350 0.091 0.000 0.291 45 E CA 0.000 56.441 56.400 0.068 0.000 0.976 45 E CB 0.000 29.724 29.700 0.040 0.000 0.812 45 E HN 0.000 8.366 8.360 0.009 0.000 0.440