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 1p9j_1_A DATA FIRST_RESID 1 DATA SEQUENCE VVSHFNDcPL SHDGYcLHDG VcMYIEALDK YAcNcVVGYI GERcQYRDLK DATA SEQUENCE WWEL 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 V HA 0.000 4.126 4.120 0.011 0.000 0.244 1 V C 0.000 176.102 176.094 0.012 0.000 1.182 1 V CA 0.000 62.304 62.300 0.007 0.000 1.235 1 V CB 0.000 31.833 31.823 0.017 0.000 1.184 2 V N 4.790 124.721 119.914 0.028 0.000 2.353 2 V HA 0.371 4.513 4.120 0.035 0.000 0.264 2 V C -1.282 174.858 176.094 0.077 0.000 1.049 2 V CA 0.164 62.491 62.300 0.044 0.000 0.896 2 V CB -0.251 31.598 31.823 0.043 0.000 1.025 2 V HN 0.072 8.280 8.190 0.029 0.000 0.475 3 S N 6.353 122.114 115.700 0.101 0.000 2.715 3 S HA 0.233 4.800 4.470 0.162 0.000 0.307 3 S C -1.633 173.110 174.600 0.239 0.000 1.119 3 S CA -1.102 57.200 58.200 0.171 0.000 0.937 3 S CB 1.220 64.547 63.200 0.212 0.000 1.150 3 S HN 0.313 8.667 8.310 0.073 0.000 0.521 4 H N 2.194 121.356 119.070 0.154 0.000 2.502 4 H HA 0.147 4.800 4.556 0.162 0.000 0.338 4 H C -1.483 174.009 175.328 0.274 0.000 1.155 4 H CA -0.043 56.106 56.048 0.169 0.000 1.237 4 H CB 1.704 31.527 29.762 0.102 0.000 1.534 4 H HN 0.108 8.581 8.280 0.321 0.000 0.523 5 F N 3.078 123.031 119.950 0.005 0.000 2.404 5 F HA 0.178 4.906 4.527 0.336 0.000 0.345 5 F C -1.237 174.609 175.800 0.077 0.000 1.110 5 F CA -0.110 57.953 58.000 0.106 0.000 1.130 5 F CB 0.719 39.710 39.000 -0.014 0.000 1.129 5 F HN 0.261 8.532 8.300 -0.048 0.000 0.500 6 N N 5.905 124.272 118.700 -0.555 0.000 2.697 6 N HA 0.097 4.631 4.740 -0.343 0.000 0.272 6 N C -2.775 172.292 175.510 -0.737 0.000 1.381 6 N CA -1.134 51.612 53.050 -0.507 0.000 0.797 6 N CB 3.466 41.764 38.487 -0.315 0.000 1.523 6 N HN -0.043 7.967 8.380 -0.618 0.000 0.518 7 D N -1.521 118.642 120.400 -0.395 0.000 2.432 7 D HA 0.119 4.553 4.640 -0.344 0.000 0.258 7 D C -0.181 176.049 176.300 -0.116 0.000 1.146 7 D CA -0.532 53.311 54.000 -0.260 0.000 1.015 7 D CB 1.420 42.139 40.800 -0.136 0.000 1.107 7 D HN -0.024 8.190 8.370 -0.260 0.000 0.529 8 c N 2.494 121.093 118.600 -0.001 0.000 2.657 8 c HA 0.146 4.859 4.570 0.238 0.000 0.404 8 c C -1.494 172.619 174.090 0.039 0.000 1.291 8 c CA -1.871 54.521 56.329 0.105 0.000 2.218 8 c CB -1.305 41.290 42.510 0.142 0.000 2.687 8 c HN 0.358 8.572 8.230 -0.027 0.000 0.634 9 P HA 0.061 4.473 4.420 -0.013 0.000 0.272 9 P C -0.688 176.631 177.300 0.031 0.000 1.254 9 P CA -0.514 62.583 63.100 -0.005 0.000 0.795 9 P CB 0.728 32.399 31.700 -0.048 0.000 1.022 10 L N -2.662 118.572 121.223 0.018 0.000 2.051 10 L HA -0.288 4.080 4.340 0.046 0.000 0.214 10 L C 1.300 178.197 176.870 0.046 0.000 1.076 10 L CA 2.176 57.035 54.840 0.032 0.000 0.758 10 L CB -0.166 41.899 42.059 0.009 0.000 0.890 10 L HN -0.043 8.186 8.230 -0.002 0.000 0.433 11 S N -2.216 113.497 115.700 0.021 0.000 4.087 11 S HA 0.069 4.531 4.470 -0.013 0.000 0.213 11 S C 0.316 174.933 174.600 0.029 0.000 1.415 11 S CA -0.575 57.627 58.200 0.003 0.000 0.893 11 S CB -1.042 62.148 63.200 -0.016 0.000 1.529 11 S HN 0.015 8.328 8.310 0.004 0.000 0.457 12 H N 2.354 121.425 119.070 0.001 0.000 2.372 12 H HA -0.058 4.507 4.556 0.014 0.000 0.301 12 H C -0.446 174.895 175.328 0.022 0.000 1.065 12 H CA 1.671 57.728 56.048 0.015 0.000 1.364 12 H CB 0.551 30.327 29.762 0.023 0.000 1.406 12 H HN -0.518 7.801 8.280 0.117 0.031 0.521 13 D N -0.797 119.288 120.400 -0.525 0.000 2.706 13 D HA 0.034 4.610 4.640 -0.215 -0.064 0.236 13 D C 0.038 176.236 176.300 -0.171 0.000 1.231 13 D CA -1.105 52.666 54.000 -0.381 0.000 0.828 13 D CB -1.296 39.162 40.800 -0.571 0.000 1.015 13 D HN -0.158 7.818 8.370 -0.657 0.000 0.484 14 G N 0.509 109.265 108.800 -0.073 0.000 2.505 14 G HA2 -0.281 3.656 3.960 -0.039 0.000 0.214 14 G HA3 -0.281 3.687 3.960 0.012 0.000 0.214 14 G C -0.201 174.732 174.900 0.054 0.000 1.237 14 G CA 1.684 46.777 45.100 -0.012 0.000 0.802 14 G HN -0.696 7.468 8.290 -0.051 0.096 0.549 15 Y N 0.112 120.380 120.300 -0.052 0.000 2.448 15 Y HA 0.041 4.566 4.550 -0.041 0.000 0.289 15 Y C -0.569 175.310 175.900 -0.035 0.000 1.114 15 Y CA 0.380 58.457 58.100 -0.039 0.000 1.235 15 Y CB 0.716 39.159 38.460 -0.027 0.000 1.045 15 Y HN -0.365 8.025 8.280 0.183 0.000 0.554 16 c N -0.050 118.527 118.600 -0.038 0.000 2.373 16 c HA 0.105 4.575 4.570 -0.167 0.000 0.354 16 c C -0.812 173.212 174.090 -0.109 0.000 1.249 16 c CA -0.599 55.678 56.329 -0.088 0.000 1.784 16 c CB -0.933 41.586 42.510 0.014 0.000 2.408 16 c HN -0.170 8.090 8.230 0.051 0.000 0.542 17 L N 4.115 125.255 121.223 -0.138 0.000 2.456 17 L HA 0.163 4.420 4.340 -0.138 0.000 0.257 17 L C 0.048 176.892 176.870 -0.044 0.000 1.162 17 L CA -0.180 54.586 54.840 -0.122 0.000 0.808 17 L CB 1.480 43.444 42.059 -0.157 0.000 1.136 17 L HN -0.203 7.926 8.230 -0.169 0.000 0.466 18 H N -2.574 116.420 119.070 -0.126 0.000 2.862 18 H HA -0.265 4.245 4.556 -0.076 0.000 0.290 18 H C -1.247 173.992 175.328 -0.148 0.000 1.211 18 H CA 0.728 56.705 56.048 -0.119 0.000 1.140 18 H CB -0.143 29.553 29.762 -0.110 0.000 1.341 18 H HN 0.382 8.570 8.280 -0.153 0.000 0.392 19 D N -4.758 115.620 120.400 -0.036 0.000 2.872 19 D HA -0.241 4.336 4.640 -0.105 0.000 0.248 19 D C -0.734 175.575 176.300 0.015 0.000 1.104 19 D CA 1.229 55.214 54.000 -0.024 0.000 0.784 19 D CB -1.089 39.734 40.800 0.038 0.000 1.036 19 D HN -0.037 8.277 8.370 -0.094 0.000 0.426 20 G N -4.352 104.445 108.800 -0.004 0.000 2.432 20 G HA2 0.045 4.011 3.960 0.011 0.000 0.257 20 G HA3 0.045 4.019 3.960 0.023 0.000 0.257 20 G C -0.240 174.758 174.900 0.164 0.000 1.238 20 G CA -0.378 44.748 45.100 0.044 0.000 0.838 20 G HN -0.645 7.608 8.290 -0.062 0.000 0.547 21 V N 4.242 124.230 119.914 0.125 0.000 2.276 21 V HA 0.040 4.252 4.120 0.154 0.000 0.249 21 V C -0.592 175.587 176.094 0.141 0.000 1.160 21 V CA 0.027 62.404 62.300 0.129 0.000 1.042 21 V CB -1.101 30.765 31.823 0.072 0.000 1.224 21 V HN 0.015 8.248 8.190 0.072 0.000 0.496 22 c N 9.393 128.114 118.600 0.201 0.000 2.576 22 c HA 0.268 5.143 4.570 0.201 -0.184 0.401 22 c C -0.680 173.517 174.090 0.178 0.000 1.314 22 c CA -0.778 55.674 56.329 0.205 0.000 1.855 22 c CB -1.197 41.462 42.510 0.249 0.000 2.537 22 c HN -0.130 8.286 8.230 0.310 0.000 0.578 23 M N 6.898 126.623 119.600 0.207 0.000 2.593 23 M HA 0.352 4.936 4.480 0.174 0.000 0.290 23 M C -1.831 174.574 176.300 0.175 0.000 1.244 23 M CA -1.060 54.357 55.300 0.195 0.000 0.857 23 M CB 4.714 37.430 32.600 0.194 0.000 1.738 23 M HN 0.337 8.759 8.290 0.221 0.000 0.461 24 Y N 1.892 122.115 120.300 -0.128 0.000 2.310 24 Y HA 0.319 4.513 4.550 -0.791 -0.120 0.326 24 Y C -1.017 174.825 175.900 -0.098 0.000 1.151 24 Y CA -0.848 56.994 58.100 -0.430 0.000 1.195 24 Y CB 1.904 40.004 38.460 -0.600 0.000 1.210 24 Y HN 0.440 8.803 8.280 0.138 0.000 0.483 25 I N 7.843 128.021 120.570 -0.653 0.000 2.337 25 I HA 0.112 4.119 4.170 -0.272 0.000 0.285 25 I C -0.325 175.257 176.117 -0.892 0.000 1.041 25 I CA -1.394 59.603 61.300 -0.504 0.000 1.199 25 I CB 0.681 38.515 38.000 -0.277 0.000 1.370 25 I HN 0.940 8.577 8.210 -0.781 0.105 0.470 26 E N 10.005 129.804 120.200 -0.668 0.000 2.106 26 E HA -0.348 3.445 4.350 -0.927 0.000 0.192 26 E C -0.117 176.337 176.600 -0.244 0.000 0.984 26 E CA 3.047 59.155 56.400 -0.486 0.000 0.806 26 E CB -0.771 28.927 29.700 -0.002 0.000 0.750 26 E HN 0.536 8.714 8.360 -0.303 0.000 0.458 27 A N -1.690 121.020 122.820 -0.183 0.000 1.972 27 A HA -0.176 4.303 4.320 -0.066 -0.199 0.219 27 A C 0.548 178.074 177.584 -0.097 0.000 1.169 27 A CA 2.045 54.018 52.037 -0.106 0.000 0.635 27 A CB 0.029 18.974 19.000 -0.091 0.000 0.810 27 A HN 0.188 8.224 8.150 -0.189 0.000 0.446 28 L N -5.572 115.567 121.223 -0.140 0.000 2.731 28 L HA 0.147 4.454 4.340 -0.055 0.000 0.240 28 L C -0.219 176.602 176.870 -0.083 0.000 1.120 28 L CA -0.796 53.989 54.840 -0.092 0.000 0.913 28 L CB 1.153 43.164 42.059 -0.080 0.000 1.213 28 L HN -0.831 7.249 8.230 -0.213 0.022 0.515 29 D N -3.493 116.815 120.400 -0.154 0.000 2.800 29 D HA -0.330 4.287 4.640 -0.119 -0.049 0.232 29 D C -1.163 175.148 176.300 0.018 0.000 1.137 29 D CA 1.587 55.562 54.000 -0.042 0.000 0.718 29 D CB -1.274 39.572 40.800 0.078 0.000 1.084 29 D HN -0.530 7.574 8.370 -0.270 0.104 0.432 30 K N -3.685 116.640 120.400 -0.124 0.000 2.313 30 K HA 0.393 4.796 4.320 0.139 0.000 0.235 30 K C -1.507 175.034 176.600 -0.099 0.000 1.035 30 K CA -2.175 54.109 56.287 -0.005 0.000 0.868 30 K CB 2.673 35.173 32.500 -0.000 0.000 1.232 30 K HN -0.588 7.482 8.250 -0.300 0.000 0.459 31 Y N -1.391 118.970 120.300 0.102 0.000 2.549 31 Y HA 0.672 5.449 4.550 0.157 -0.132 0.339 31 Y C -0.090 175.860 175.900 0.084 0.000 1.053 31 Y CA -0.642 57.532 58.100 0.123 0.000 1.105 31 Y CB 3.964 42.498 38.460 0.124 0.000 1.258 31 Y HN 0.045 8.498 8.280 0.288 0.000 0.478 32 A N -0.501 122.476 122.820 0.261 0.000 2.588 32 A HA 0.329 4.759 4.320 0.184 0.000 0.290 32 A C -2.971 174.725 177.584 0.187 0.000 1.136 32 A CA -0.938 51.209 52.037 0.183 0.000 0.681 32 A CB 2.571 21.636 19.000 0.108 0.000 1.282 32 A HN 0.852 9.180 8.150 0.296 0.000 0.421 33 c N -1.032 117.653 118.600 0.142 0.000 2.441 33 c HA 0.638 5.485 4.570 0.137 -0.195 0.318 33 c C -0.733 173.409 174.090 0.087 0.000 1.222 33 c CA -0.519 55.883 56.329 0.122 0.000 1.474 33 c CB 1.242 43.818 42.510 0.110 0.000 2.125 33 c HN 0.097 8.402 8.230 0.125 0.000 0.479 34 N N 3.600 122.345 118.700 0.077 0.000 2.473 34 N HA 0.170 4.940 4.740 0.050 0.000 0.291 34 N C -0.929 174.606 175.510 0.041 0.000 1.083 34 N CA -0.334 52.749 53.050 0.054 0.000 0.951 34 N CB 2.644 41.160 38.487 0.048 0.000 1.164 34 N HN 0.708 9.029 8.380 0.088 0.113 0.480 35 c N 1.624 120.244 118.600 0.034 0.000 2.358 35 c HA 0.202 4.768 4.570 -0.006 0.000 0.354 35 c C -0.521 173.583 174.090 0.023 0.000 1.183 35 c CA -0.108 56.234 56.329 0.021 0.000 2.150 35 c CB 2.137 44.675 42.510 0.045 0.000 2.361 35 c HN 0.316 8.569 8.230 0.038 0.000 0.535 36 V N 1.816 121.722 119.914 -0.013 0.000 2.953 36 V HA 0.103 4.248 4.120 0.041 0.000 0.304 36 V C -0.292 175.933 176.094 0.217 0.000 1.073 36 V CA -0.452 61.873 62.300 0.042 0.000 1.064 36 V CB 0.664 32.438 31.823 -0.082 0.000 1.047 36 V HN 0.216 8.340 8.190 -0.110 0.000 0.478 37 V N 3.378 123.402 119.914 0.184 0.000 2.555 37 V HA -0.107 4.071 4.120 0.098 0.000 0.286 37 V C 0.353 176.546 176.094 0.165 0.000 1.044 37 V CA 1.404 63.770 62.300 0.110 0.000 1.026 37 V CB 0.958 32.755 31.823 -0.044 0.000 0.981 37 V HN 0.088 8.352 8.190 0.123 0.000 0.480 38 G N 4.823 113.666 108.800 0.072 0.000 2.132 38 G HA2 -0.242 3.748 3.960 0.049 0.000 0.234 38 G HA3 -0.242 3.801 3.960 0.138 0.000 0.234 38 G C -1.666 173.196 174.900 -0.062 0.000 0.989 38 G CA 0.169 45.309 45.100 0.066 0.000 0.676 38 G HN 0.304 8.619 8.290 0.042 0.000 0.522 39 Y N -0.822 119.564 120.300 0.143 0.000 2.376 39 Y HA 0.785 5.584 4.550 0.138 -0.166 0.340 39 Y C -0.283 175.678 175.900 0.102 0.000 0.965 39 Y CA -0.799 57.366 58.100 0.109 0.000 1.078 39 Y CB 2.620 41.102 38.460 0.035 0.000 1.193 39 Y HN -1.047 7.385 8.280 0.318 0.039 0.452 40 I N -3.440 117.274 120.570 0.241 0.000 3.002 40 I HA 0.392 4.660 4.170 0.164 0.000 0.310 40 I C -1.366 174.886 176.117 0.224 0.000 1.087 40 I CA -1.348 60.074 61.300 0.203 0.000 1.017 40 I CB 3.714 41.823 38.000 0.181 0.000 1.226 40 I HN 0.654 8.914 8.210 0.262 0.107 0.443 41 G N 0.390 109.303 108.800 0.188 0.000 2.629 41 G HA2 -0.182 3.884 3.960 0.176 0.000 0.686 41 G HA3 -0.182 3.874 3.960 0.159 0.000 0.686 41 G C 0.709 175.658 174.900 0.082 0.000 1.232 41 G CA -0.267 44.930 45.100 0.161 0.000 0.803 41 G HN 0.181 8.565 8.290 0.156 0.000 0.638 42 E N 1.678 121.914 120.200 0.060 0.000 2.204 42 E HA -0.297 4.081 4.350 0.047 0.000 0.194 42 E C 0.230 176.833 176.600 0.005 0.000 0.989 42 E CA 2.126 58.549 56.400 0.038 0.000 0.824 42 E CB -0.562 29.162 29.700 0.041 0.000 0.756 42 E HN 0.498 8.902 8.360 0.074 0.000 0.477 43 R N -2.160 118.315 120.500 -0.041 0.000 2.334 43 R HA 0.034 4.305 4.340 -0.115 0.000 0.216 43 R C -0.960 175.281 176.300 -0.098 0.000 0.905 43 R CA -0.445 55.586 56.100 -0.115 0.000 1.064 43 R CB 0.765 30.945 30.300 -0.199 0.000 1.046 43 R HN -0.172 8.058 8.270 -0.035 0.020 0.508 44 c N -3.804 114.775 118.600 -0.034 0.000 4.454 44 c HA -0.247 4.570 4.570 0.084 -0.198 0.298 44 c C 0.206 174.301 174.090 0.009 0.000 1.384 44 c CA 0.096 56.441 56.329 0.026 0.000 2.002 44 c CB -3.056 39.479 42.510 0.042 0.000 1.249 44 c HN -0.101 7.918 8.230 -0.003 0.209 0.783 45 Q N -3.504 116.191 119.800 -0.174 0.000 2.046 45 Q HA -0.260 3.984 4.340 -0.160 0.000 0.200 45 Q C 0.500 176.434 176.000 -0.109 0.000 0.975 45 Q CA 3.031 58.633 55.803 -0.336 0.000 0.836 45 Q CB 0.776 28.941 28.738 -0.954 0.000 0.896 45 Q HN 0.010 8.139 8.270 -0.235 0.000 0.428 46 Y N -2.734 117.710 120.300 0.240 0.000 2.488 46 Y HA 0.115 4.811 4.550 0.242 0.000 0.325 46 Y C -0.538 175.439 175.900 0.129 0.000 1.204 46 Y CA -1.797 56.420 58.100 0.195 0.000 1.229 46 Y CB 1.201 39.718 38.460 0.095 0.000 1.274 46 Y HN -0.482 7.726 8.280 -0.121 0.000 0.493 47 R N -0.400 120.199 120.500 0.165 0.000 2.428 47 R HA 0.236 4.465 4.340 -0.413 -0.136 0.294 47 R C -0.825 175.479 176.300 0.008 0.000 1.000 47 R CA -0.774 55.251 56.100 -0.124 0.000 0.960 47 R CB 1.768 31.941 30.300 -0.211 0.000 1.076 47 R HN 0.090 8.501 8.270 0.235 0.000 0.475 48 D N 2.746 123.176 120.400 0.050 0.000 2.343 48 D HA -0.039 4.654 4.640 0.089 0.000 0.255 48 D C 0.014 176.391 176.300 0.128 0.000 1.187 48 D CA 0.384 54.463 54.000 0.133 0.000 0.875 48 D CB 1.076 42.005 40.800 0.215 0.000 1.136 48 D HN 0.248 8.626 8.370 0.014 0.000 0.469 49 L N 4.791 126.043 121.223 0.048 0.000 2.209 49 L HA -0.169 4.131 4.340 -0.067 0.000 0.207 49 L C 1.295 178.175 176.870 0.017 0.000 1.094 49 L CA 2.734 57.565 54.840 -0.014 0.000 0.790 49 L CB 0.207 42.231 42.059 -0.057 0.000 0.932 49 L HN 0.473 8.724 8.230 0.035 0.000 0.447 50 K N -1.354 119.093 120.400 0.079 0.000 2.152 50 K HA -0.298 4.055 4.320 0.054 0.000 0.206 50 K C 1.191 177.871 176.600 0.133 0.000 1.048 50 K CA 3.021 59.364 56.287 0.093 0.000 0.933 50 K CB -0.652 31.911 32.500 0.105 0.000 0.721 50 K HN 0.070 8.381 8.250 0.102 0.000 0.447 51 W N -3.547 117.771 121.300 0.030 0.000 2.518 51 W HA -0.029 4.601 4.660 -0.050 0.000 0.273 51 W C 1.052 177.525 176.519 -0.077 0.000 1.247 51 W CA -0.089 57.215 57.345 -0.068 0.000 1.288 51 W CB -0.846 28.510 29.460 -0.174 0.000 1.107 51 W HN -0.450 7.877 8.180 0.283 0.022 0.586 52 W N 0.900 121.839 121.300 -0.602 0.000 2.378 52 W HA -0.228 4.125 4.660 -0.511 0.000 0.313 52 W C 2.189 178.571 176.519 -0.227 0.000 1.197 52 W CA 2.352 59.362 57.345 -0.559 0.000 1.304 52 W CB 0.108 29.151 29.460 -0.695 0.000 1.148 52 W HN -0.694 7.163 8.180 -0.537 0.000 0.494 53 E N -1.494 118.749 120.200 0.071 0.000 2.392 53 E HA 0.031 4.408 4.350 0.045 0.000 0.307 53 E C -0.732 175.895 176.600 0.045 0.000 1.505 53 E CA -0.246 56.179 56.400 0.043 0.000 1.716 53 E CB -1.066 28.640 29.700 0.011 0.000 1.450 53 E HN -0.527 7.866 8.360 0.056 0.000 0.484 54 L N 0.000 121.257 121.223 0.057 0.000 2.949 54 L HA 0.000 4.367 4.340 0.045 0.000 0.249 54 L CA 0.000 54.874 54.840 0.056 0.000 0.813 54 L CB 0.000 42.105 42.059 0.077 0.000 0.961 54 L HN 0.000 8.178 8.230 0.063 0.090 0.502