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 1hev_1_A DATA FIRST_RESID 1 DATA SEQUENCE EQcGRQAGGK LcPNNLccSQ WGWcGSTDEY cSPDHNcQSN cKD 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 E HA 0.000 4.158 4.350 -0.320 0.000 0.291 1 E C 0.000 176.301 176.600 -0.498 0.000 1.382 1 E CA 0.000 56.141 56.400 -0.432 0.000 0.976 1 E CB 0.000 29.561 29.700 -0.231 0.000 0.812 2 Q N -1.698 117.603 119.800 -0.832 0.000 2.226 2 Q HA -0.140 3.964 4.340 -0.393 0.000 0.204 2 Q C -0.707 175.128 176.000 -0.275 0.000 0.975 2 Q CA 2.280 57.761 55.803 -0.536 0.000 0.866 2 Q CB 0.690 29.074 28.738 -0.591 0.000 0.915 2 Q HN 0.336 7.710 8.270 -1.381 0.067 0.440 3 c N -5.768 112.671 118.600 -0.269 0.000 3.284 3 c HA 0.318 4.948 4.570 -0.120 -0.132 0.348 3 c C -1.665 172.342 174.090 -0.138 0.000 1.448 3 c CA -1.263 54.980 56.329 -0.144 0.000 1.223 3 c CB 2.317 44.782 42.510 -0.073 0.000 1.588 3 c HN -0.744 7.135 8.230 -0.380 0.124 0.451 4 G N 0.622 109.368 108.800 -0.090 0.000 2.728 4 G HA2 -0.357 3.567 3.960 -0.061 0.000 0.294 4 G HA3 -0.357 3.548 3.960 -0.092 0.000 0.294 4 G C -0.380 174.471 174.900 -0.082 0.000 1.342 4 G CA 0.123 45.174 45.100 -0.081 0.000 0.866 4 G HN 0.055 8.304 8.290 -0.069 0.000 0.534 5 R N 1.911 122.365 120.500 -0.077 0.000 2.105 5 R HA -0.374 3.930 4.340 -0.060 0.000 0.239 5 R C 1.859 178.112 176.300 -0.080 0.000 1.135 5 R CA 2.843 58.901 56.100 -0.071 0.000 0.967 5 R CB -0.007 30.252 30.300 -0.068 0.000 0.861 5 R HN -0.124 8.310 8.270 -0.074 -0.209 0.442 6 Q N -2.478 117.263 119.800 -0.098 0.000 2.319 6 Q HA -0.094 4.196 4.340 -0.083 0.000 0.217 6 Q C -1.238 174.693 176.000 -0.114 0.000 0.924 6 Q CA 1.088 56.830 55.803 -0.101 0.000 0.964 6 Q CB -1.509 27.162 28.738 -0.111 0.000 1.025 6 Q HN 0.406 8.602 8.270 -0.107 0.010 0.465 7 A N -4.007 118.750 122.820 -0.105 0.000 2.732 7 A HA 0.259 4.512 4.320 -0.110 0.000 0.201 7 A C -1.162 176.375 177.584 -0.078 0.000 1.390 7 A CA -0.096 51.875 52.037 -0.110 0.000 1.064 7 A CB 1.673 20.586 19.000 -0.146 0.000 1.348 7 A HN -0.065 7.876 8.150 -0.090 0.155 0.565 8 G N -1.730 107.031 108.800 -0.065 0.000 2.137 8 G HA2 -0.313 3.620 3.960 -0.045 0.000 0.237 8 G HA3 -0.313 3.620 3.960 -0.045 0.000 0.237 8 G C 0.313 175.185 174.900 -0.046 0.000 1.002 8 G CA 0.234 45.304 45.100 -0.050 0.000 0.702 8 G HN -0.405 7.735 8.290 -0.068 0.109 0.515 9 G N -1.143 107.626 108.800 -0.052 0.000 2.212 9 G HA2 -0.444 3.490 3.960 -0.043 0.000 0.255 9 G HA3 -0.444 3.495 3.960 -0.034 0.000 0.255 9 G C 0.053 174.928 174.900 -0.040 0.000 1.062 9 G CA 0.015 45.090 45.100 -0.042 0.000 0.815 9 G HN -0.134 8.119 8.290 -0.061 0.000 0.497 10 K N 0.540 120.908 120.400 -0.054 0.000 2.111 10 K HA -0.048 4.249 4.320 -0.038 0.000 0.249 10 K C -0.408 176.167 176.600 -0.041 0.000 1.157 10 K CA -0.655 55.602 56.287 -0.050 0.000 1.048 10 K CB -1.839 30.619 32.500 -0.069 0.000 1.498 10 K HN -0.103 8.107 8.250 -0.068 0.000 0.344 11 L N 2.370 123.579 121.223 -0.023 0.000 2.483 11 L HA -0.267 4.069 4.340 -0.008 0.000 0.277 11 L C 0.596 177.465 176.870 -0.001 0.000 1.248 11 L CA 1.259 56.094 54.840 -0.009 0.000 0.825 11 L CB 0.653 42.711 42.059 -0.002 0.000 1.096 11 L HN -0.150 8.026 8.230 -0.022 0.040 0.512 12 c N 1.236 119.845 118.600 0.015 0.000 2.595 12 c HA 0.406 4.988 4.570 0.019 0.000 0.338 12 c C -1.935 172.172 174.090 0.029 0.000 1.219 12 c CA -2.445 53.900 56.329 0.027 0.000 1.811 12 c CB 1.922 44.464 42.510 0.052 0.000 2.313 12 c HN 0.443 8.686 8.230 0.021 0.000 0.499 13 P HA 0.022 4.455 4.420 0.021 0.000 0.274 13 P C -0.776 176.543 177.300 0.031 0.000 1.264 13 P CA 0.133 63.249 63.100 0.027 0.000 0.795 13 P CB 0.357 32.072 31.700 0.026 0.000 1.064 14 N N -3.334 115.382 118.700 0.025 0.000 2.678 14 N HA -0.484 4.268 4.740 0.020 0.000 0.250 14 N C -0.987 174.541 175.510 0.029 0.000 1.136 14 N CA 0.987 54.052 53.050 0.025 0.000 0.757 14 N CB -0.932 37.571 38.487 0.026 0.000 1.135 14 N HN 0.444 8.837 8.380 0.021 0.000 0.565 15 N N -6.058 112.660 118.700 0.030 0.000 2.681 15 N HA -0.545 4.213 4.740 0.030 0.000 0.250 15 N C -0.714 174.822 175.510 0.045 0.000 1.133 15 N CA 1.296 54.365 53.050 0.032 0.000 0.732 15 N CB -1.357 37.145 38.487 0.026 0.000 1.107 15 N HN -0.269 8.045 8.380 0.027 0.082 0.559 16 L N -3.661 117.595 121.223 0.056 0.000 2.453 16 L HA -0.303 4.076 4.340 0.065 0.000 0.274 16 L C 0.650 177.579 176.870 0.098 0.000 1.270 16 L CA 1.598 56.485 54.840 0.077 0.000 0.822 16 L CB 0.066 42.184 42.059 0.098 0.000 1.091 16 L HN -0.599 7.618 8.230 0.051 0.044 0.546 17 c N -1.794 116.888 118.600 0.136 0.000 2.435 17 c HA 0.063 4.701 4.570 0.114 0.000 0.375 17 c C 0.177 174.399 174.090 0.219 0.000 1.281 17 c CA 0.044 56.470 56.329 0.162 0.000 1.963 17 c CB -1.079 41.544 42.510 0.188 0.000 2.490 17 c HN 0.204 8.420 8.230 0.142 0.098 0.557 18 c N 6.358 125.033 118.600 0.125 0.000 2.255 18 c HA 0.628 5.458 4.570 0.107 -0.196 0.326 18 c C 0.345 174.422 174.090 -0.022 0.000 1.258 18 c CA -1.070 55.298 56.329 0.065 0.000 1.676 18 c CB -0.441 42.078 42.510 0.015 0.000 2.314 18 c HN 0.345 8.630 8.230 0.092 0.000 0.509 19 S N 5.337 120.902 115.700 -0.226 0.000 2.606 19 S HA 0.027 4.409 4.470 -0.147 0.000 0.257 19 S C 1.493 176.021 174.600 -0.119 0.000 1.327 19 S CA 0.033 58.046 58.200 -0.311 0.000 0.984 19 S CB 1.835 64.460 63.200 -0.958 0.000 0.941 19 S HN 0.619 8.636 8.310 -0.322 0.100 0.576 20 Q N 2.011 121.774 119.800 -0.061 0.000 2.061 20 Q HA -0.274 3.995 4.340 -0.118 0.000 0.204 20 Q C 1.035 176.942 176.000 -0.156 0.000 0.984 20 Q CA 2.642 58.372 55.803 -0.122 0.000 0.846 20 Q CB -0.227 28.405 28.738 -0.177 0.000 0.902 20 Q HN 0.487 8.747 8.270 -0.015 0.000 0.421 21 W N -3.057 118.241 121.300 -0.005 0.000 2.747 21 W HA -0.222 4.486 4.660 0.080 0.000 0.244 21 W C -0.481 176.069 176.519 0.050 0.000 1.270 21 W CA 0.563 57.975 57.345 0.112 0.000 1.333 21 W CB 0.045 29.657 29.460 0.253 0.000 1.139 21 W HN -0.680 7.640 8.180 0.233 0.000 0.662 22 G N -3.073 105.748 108.800 0.036 0.000 2.370 22 G HA2 -0.408 3.569 3.960 -0.175 0.000 0.268 22 G HA3 -0.408 3.372 3.960 -0.280 0.012 0.268 22 G C -1.958 172.628 174.900 -0.525 0.000 1.122 22 G CA -0.150 44.815 45.100 -0.226 0.000 0.963 22 G HN -0.544 7.540 8.290 0.010 0.213 0.500 23 W N -2.666 118.590 121.300 -0.073 0.000 2.998 23 W HA 0.354 5.053 4.660 0.064 0.000 0.335 23 W C -1.886 174.677 176.519 0.072 0.000 1.110 23 W CA -1.538 55.809 57.345 0.004 0.000 1.230 23 W CB 3.403 32.890 29.460 0.044 0.000 1.405 23 W HN -0.864 7.303 8.180 -0.022 0.000 0.493 24 c N 1.583 120.446 118.600 0.439 0.000 2.463 24 c HA 0.830 5.780 4.570 0.327 -0.184 0.380 24 c C 0.507 174.903 174.090 0.509 0.000 1.264 24 c CA -0.600 55.959 56.329 0.383 0.000 2.161 24 c CB 0.260 42.901 42.510 0.217 0.000 2.515 24 c HN 0.580 9.072 8.230 0.437 0.000 0.565 25 G N 1.518 110.562 108.800 0.408 0.000 2.356 25 G HA2 0.049 4.030 3.960 0.036 0.000 0.294 25 G HA3 0.049 3.860 3.960 -0.248 0.000 0.294 25 G C -3.326 171.592 174.900 0.031 0.000 1.423 25 G CA 0.375 45.522 45.100 0.079 0.000 0.806 25 G HN 0.748 9.185 8.290 0.420 0.105 0.527 26 S N 0.127 115.775 115.700 -0.086 0.000 2.257 26 S HA 0.284 4.766 4.470 0.020 0.000 0.191 26 S C -0.827 173.724 174.600 -0.081 0.000 1.386 26 S CA -1.569 56.610 58.200 -0.036 0.000 1.233 26 S CB -0.650 62.537 63.200 -0.021 0.000 1.138 26 S HN 0.189 8.405 8.310 -0.157 0.000 0.483 27 T N 0.012 114.503 114.554 -0.105 0.000 2.916 27 T HA 0.291 4.589 4.350 -0.088 0.000 0.292 27 T C -0.012 174.685 174.700 -0.005 0.000 1.055 27 T CA -1.893 60.139 62.100 -0.114 0.000 1.009 27 T CB 3.152 71.853 68.868 -0.279 0.000 1.118 27 T HN -0.738 7.463 8.240 -0.065 0.000 0.497 28 D N 1.557 121.954 120.400 -0.006 0.000 2.149 28 D HA -0.330 4.350 4.640 0.067 0.000 0.198 28 D C 1.627 177.955 176.300 0.046 0.000 0.990 28 D CA 4.279 58.303 54.000 0.040 0.000 0.839 28 D CB 0.069 40.892 40.800 0.040 0.000 0.948 28 D HN 0.488 8.842 8.370 -0.027 0.000 0.460 29 E N -2.072 118.088 120.200 -0.066 0.000 2.204 29 E HA -0.229 3.664 4.350 -0.762 0.000 0.195 29 E C 0.906 177.622 176.600 0.194 0.000 0.990 29 E CA 2.307 58.558 56.400 -0.250 0.000 0.821 29 E CB -0.252 29.281 29.700 -0.278 0.000 0.750 29 E HN -0.382 7.917 8.360 -0.086 0.010 0.477 30 Y N -4.417 115.871 120.300 -0.019 0.000 2.497 30 Y HA 0.103 4.711 4.550 0.097 0.000 0.265 30 Y C 0.203 176.144 175.900 0.069 0.000 1.111 30 Y CA 0.219 58.354 58.100 0.059 0.000 1.288 30 Y CB 0.626 39.126 38.460 0.067 0.000 1.082 30 Y HN -0.793 7.506 8.280 0.289 0.154 0.536 31 c N -2.221 116.507 118.600 0.213 0.000 2.820 31 c HA 0.162 4.811 4.570 0.131 0.000 0.323 31 c C -0.234 173.929 174.090 0.122 0.000 1.279 31 c CA -0.078 56.336 56.329 0.142 0.000 1.790 31 c CB 0.767 43.342 42.510 0.107 0.000 2.328 31 c HN -0.347 7.880 8.230 0.198 0.122 0.579 32 S N 0.800 116.590 115.700 0.150 0.000 2.610 32 S HA 0.520 5.053 4.470 0.105 0.000 0.273 32 S C -0.911 173.777 174.600 0.145 0.000 1.274 32 S CA -2.123 56.164 58.200 0.145 0.000 1.023 32 S CB 1.163 64.473 63.200 0.183 0.000 0.962 32 S HN 0.102 8.405 8.310 0.172 0.110 0.523 33 P HA 0.042 4.497 4.420 0.058 0.000 0.223 33 P C -0.075 177.245 177.300 0.033 0.000 1.151 33 P CA 1.096 64.230 63.100 0.056 0.000 0.787 33 P CB 0.035 31.753 31.700 0.030 0.000 0.788 34 D N -1.468 118.948 120.400 0.028 0.000 2.311 34 D HA -0.245 4.333 4.640 -0.103 0.000 0.212 34 D C 0.561 176.662 176.300 -0.330 0.000 0.972 34 D CA 2.611 56.542 54.000 -0.115 0.000 0.887 34 D CB -0.748 39.990 40.800 -0.102 0.000 0.915 34 D HN 0.611 9.001 8.370 0.067 0.021 0.497 35 H N -3.396 115.710 119.070 0.059 0.000 2.567 35 H HA 0.262 4.865 4.556 0.077 0.000 0.267 35 H C -1.556 173.798 175.328 0.043 0.000 1.148 35 H CA -0.805 55.288 56.048 0.075 0.000 1.031 35 H CB 0.768 30.601 29.762 0.118 0.000 1.691 35 H HN -0.830 7.499 8.280 0.179 0.058 0.588 36 N N -1.662 117.081 118.700 0.073 0.000 2.610 36 N HA -0.424 4.321 4.740 0.007 0.000 0.271 36 N C -1.880 173.648 175.510 0.030 0.000 1.146 36 N CA 1.390 54.454 53.050 0.023 0.000 0.711 36 N CB -1.446 37.026 38.487 -0.024 0.000 0.883 36 N HN 0.166 8.396 8.380 0.041 0.175 0.548 37 c N -4.947 113.682 118.600 0.048 0.000 2.639 37 c HA 0.040 4.637 4.570 0.044 0.000 0.360 37 c C 0.373 174.467 174.090 0.006 0.000 1.351 37 c CA -0.908 55.446 56.329 0.041 0.000 2.408 37 c CB 2.058 44.605 42.510 0.063 0.000 2.517 37 c HN 0.290 8.552 8.230 0.053 0.000 0.696 38 Q N 0.777 120.577 119.800 -0.000 0.000 2.644 38 Q HA 0.198 4.524 4.340 -0.023 0.000 0.220 38 Q C -0.056 175.941 176.000 -0.005 0.000 0.866 38 Q CA 0.539 56.331 55.803 -0.017 0.000 0.915 38 Q CB 2.190 30.905 28.738 -0.038 0.000 1.191 38 Q HN 0.505 8.780 8.270 0.009 0.000 0.641 39 S N -2.019 113.685 115.700 0.007 0.000 2.627 39 S HA 0.263 4.738 4.470 0.008 0.000 0.283 39 S C -1.340 173.277 174.600 0.028 0.000 1.127 39 S CA -0.746 57.461 58.200 0.011 0.000 0.863 39 S CB 2.886 66.088 63.200 0.004 0.000 1.121 39 S HN -0.629 7.689 8.310 0.013 0.000 0.479 40 N N -2.101 116.615 118.700 0.027 0.000 2.693 40 N HA -0.376 4.381 4.740 0.028 0.000 0.249 40 N C -1.115 174.422 175.510 0.044 0.000 1.119 40 N CA 1.169 54.240 53.050 0.035 0.000 0.717 40 N CB -1.057 37.455 38.487 0.042 0.000 1.071 40 N HN 0.373 8.764 8.380 0.019 0.000 0.555 41 c N -0.441 118.183 118.600 0.040 0.000 2.648 41 c HA -0.148 4.548 4.570 0.063 -0.088 0.419 41 c C 0.263 174.379 174.090 0.043 0.000 1.352 41 c CA 0.277 56.635 56.329 0.048 0.000 1.816 41 c CB -0.287 42.247 42.510 0.039 0.000 2.598 41 c HN -0.161 8.064 8.230 0.031 0.024 0.598 42 K N 8.650 129.080 120.400 0.051 0.000 2.285 42 K HA 0.007 4.348 4.320 0.035 0.000 0.286 42 K C -0.502 176.122 176.600 0.039 0.000 1.072 42 K CA -0.306 56.006 56.287 0.042 0.000 0.913 42 K CB 0.899 33.426 32.500 0.045 0.000 1.067 42 K HN -0.188 8.099 8.250 0.062 0.000 0.479 43 D N 0.000 120.418 120.400 0.030 0.000 6.856 43 D HA 0.000 4.657 4.640 0.028 0.000 0.175 43 D CA 0.000 54.016 54.000 0.027 0.000 0.868 43 D CB 0.000 40.812 40.800 0.020 0.000 0.688 43 D HN 0.000 8.386 8.370 0.027 0.000 0.683