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 2rnl_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKKN PcNAEFQNFc IHGEcKYIEH LEAVTcKcQQ EYFGERcGEK 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 3.962 3.960 0.004 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 S N 0.511 116.213 115.700 0.003 0.000 2.709 2 S HA 0.316 4.788 4.470 0.003 0.000 0.302 2 S C 0.002 174.604 174.600 0.004 0.000 1.127 2 S CA -0.555 57.647 58.200 0.003 0.000 0.905 2 S CB 1.248 64.450 63.200 0.003 0.000 1.151 2 S HN 0.182 8.494 8.310 0.004 0.000 0.510 3 S N 0.399 116.101 115.700 0.004 0.000 2.617 3 S HA 0.037 4.510 4.470 0.006 0.000 0.255 3 S C -0.344 174.259 174.600 0.005 0.000 1.318 3 S CA 0.216 58.418 58.200 0.005 0.000 0.978 3 S CB 0.732 63.934 63.200 0.004 0.000 0.961 3 S HN -0.107 8.205 8.310 0.003 0.000 0.582 4 G N -0.863 107.941 108.800 0.006 0.000 2.885 4 G HA2 -0.187 3.776 3.960 0.005 0.000 0.233 4 G HA3 -0.187 3.776 3.960 0.005 0.000 0.233 4 G C -1.222 173.682 174.900 0.007 0.000 2.964 4 G CA -0.531 44.573 45.100 0.006 0.000 0.824 4 G HN -0.127 8.167 8.290 0.006 0.000 0.441 5 S N 0.878 116.582 115.700 0.007 0.000 2.589 5 S HA -0.105 4.371 4.470 0.011 0.000 0.306 5 S C 0.095 174.699 174.600 0.007 0.000 1.221 5 S CA 0.734 58.940 58.200 0.009 0.000 1.159 5 S CB 0.156 63.362 63.200 0.009 0.000 0.990 5 S HN -0.196 8.118 8.310 0.007 0.000 0.514 6 S N 6.487 122.192 115.700 0.007 0.000 2.410 6 S HA 0.034 4.506 4.470 0.004 0.000 0.304 6 S C -0.024 174.579 174.600 0.004 0.000 1.095 6 S CA -0.009 58.194 58.200 0.005 0.000 1.089 6 S CB 0.552 63.755 63.200 0.005 0.000 0.968 6 S HN 0.071 8.386 8.310 0.009 0.000 0.480 7 G N 4.630 113.431 108.800 0.002 0.000 2.345 7 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.205 7 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.205 7 G C -1.297 173.603 174.900 -0.000 0.000 0.534 7 G CA 0.223 45.323 45.100 0.000 0.000 0.968 7 G HN 0.272 8.563 8.290 0.002 0.000 0.330 8 K N 1.338 121.738 120.400 0.001 0.000 2.227 8 K HA 0.041 4.363 4.320 0.004 0.000 0.280 8 K C -0.535 176.062 176.600 -0.005 0.000 1.041 8 K CA -0.031 56.257 56.287 0.002 0.000 0.905 8 K CB 0.554 33.058 32.500 0.008 0.000 1.068 8 K HN -0.009 8.242 8.250 0.002 0.000 0.470 9 K N 4.119 124.510 120.400 -0.016 0.000 2.557 9 K HA 0.226 4.533 4.320 -0.022 0.000 0.257 9 K C -1.944 174.615 176.600 -0.068 0.000 0.933 9 K CA -0.251 56.017 56.287 -0.032 0.000 0.820 9 K CB 1.936 34.417 32.500 -0.033 0.000 1.330 9 K HN 0.274 8.515 8.250 -0.014 0.000 0.432 10 N N 4.013 122.669 118.700 -0.073 0.000 2.417 10 N HA 0.349 4.943 4.740 -0.243 0.000 0.300 10 N C -1.254 174.154 175.510 -0.169 0.000 1.102 10 N CA -2.093 50.870 53.050 -0.145 0.000 0.886 10 N CB 0.569 39.026 38.487 -0.049 0.000 1.203 10 N HN 0.101 8.455 8.380 -0.044 0.000 0.496 11 P HA 0.041 4.440 4.420 -0.035 0.000 0.230 11 P C 0.402 177.728 177.300 0.043 0.000 1.158 11 P CA 1.278 64.298 63.100 -0.133 0.000 0.769 11 P CB 0.214 31.731 31.700 -0.305 0.000 0.807 12 c N -4.147 114.428 118.600 -0.041 0.000 2.419 12 c HA -0.148 4.455 4.570 0.055 0.000 0.281 12 c C 0.829 174.960 174.090 0.068 0.000 1.336 12 c CA 2.387 58.731 56.329 0.024 0.000 1.770 12 c CB -1.244 41.259 42.510 -0.011 0.000 1.929 12 c HN 0.268 8.364 8.230 -0.107 0.070 0.509 13 N N -4.636 114.087 118.700 0.038 0.000 2.194 13 N HA 0.022 4.789 4.740 0.044 0.000 0.231 13 N C -0.664 174.862 175.510 0.026 0.000 1.247 13 N CA 0.020 53.089 53.050 0.032 0.000 0.884 13 N CB 0.282 38.777 38.487 0.013 0.000 1.146 13 N HN -0.578 7.776 8.380 0.011 0.032 0.516 14 A N -1.270 121.572 122.820 0.037 0.000 1.969 14 A HA 0.128 4.451 4.320 0.005 0.000 0.205 14 A C 0.148 177.747 177.584 0.025 0.000 1.364 14 A CA 0.839 52.888 52.037 0.019 0.000 0.756 14 A CB 1.030 20.029 19.000 -0.002 0.000 0.988 14 A HN -0.728 7.260 8.150 0.060 0.198 0.490 15 E N -2.831 117.412 120.200 0.072 0.000 2.441 15 E HA 0.116 4.432 4.350 -0.057 0.000 0.207 15 E C 1.236 177.784 176.600 -0.087 0.000 0.803 15 E CA 0.760 57.142 56.400 -0.030 0.000 1.240 15 E CB 2.577 32.226 29.700 -0.085 0.000 1.233 15 E HN -0.567 7.889 8.360 0.160 0.000 0.590 16 F N -0.149 119.816 119.950 0.026 0.000 2.664 16 F HA 0.152 4.783 4.527 0.174 0.000 0.301 16 F C 1.542 177.399 175.800 0.095 0.000 1.126 16 F CA -0.058 58.003 58.000 0.102 0.000 1.373 16 F CB -0.613 38.418 39.000 0.052 0.000 1.042 16 F HN 0.306 8.906 8.300 0.499 0.000 0.535 17 Q N 0.190 120.087 119.800 0.161 0.000 2.170 17 Q HA -0.344 4.271 4.340 0.100 -0.215 0.203 17 Q C 0.265 176.311 176.000 0.077 0.000 0.976 17 Q CA 2.556 58.416 55.803 0.095 0.000 0.858 17 Q CB -0.588 28.175 28.738 0.042 0.000 0.907 17 Q HN 0.118 8.346 8.270 0.113 0.109 0.433 18 N N -2.785 115.951 118.700 0.060 0.000 2.346 18 N HA 0.054 4.789 4.740 -0.008 0.000 0.225 18 N C -0.757 174.773 175.510 0.034 0.000 1.144 18 N CA -0.011 53.045 53.050 0.010 0.000 0.837 18 N CB -0.212 38.250 38.487 -0.043 0.000 1.069 18 N HN -0.469 7.921 8.380 0.051 0.021 0.487 19 F N 1.438 121.388 119.950 -0.000 0.000 2.485 19 F HA 0.157 4.686 4.527 0.004 0.000 0.274 19 F C 0.050 175.838 175.800 -0.019 0.000 0.963 19 F CA 1.827 59.843 58.000 0.026 0.000 1.169 19 F CB 1.820 40.912 39.000 0.154 0.000 1.145 19 F HN -0.483 7.788 8.300 0.268 0.190 0.682 20 c N 0.963 119.769 118.600 0.343 0.000 2.423 20 c HA 0.064 4.887 4.570 0.178 -0.147 0.378 20 c C 1.195 175.265 174.090 -0.033 0.000 1.068 20 c CA 0.436 56.844 56.329 0.132 0.000 1.371 20 c CB -2.683 39.855 42.510 0.047 0.000 1.856 20 c HN -0.230 8.195 8.230 0.324 0.000 0.523 21 I N 5.627 126.116 120.570 -0.134 0.000 2.090 21 I HA -0.248 3.728 4.170 -0.324 0.000 0.236 21 I C 0.130 175.882 176.117 -0.608 0.000 1.064 21 I CA 2.586 63.648 61.300 -0.398 0.000 1.324 21 I CB 0.422 38.132 38.000 -0.483 0.000 1.044 21 I HN -0.451 7.720 8.210 -0.066 0.000 0.399 22 H N -0.249 118.630 119.070 -0.319 0.000 2.791 22 H HA 0.208 4.535 4.556 -0.381 0.000 0.272 22 H C -1.361 173.633 175.328 -0.558 0.000 1.188 22 H CA -1.164 54.524 56.048 -0.599 0.000 1.436 22 H CB -0.436 28.518 29.762 -1.347 0.000 1.467 22 H HN -0.691 7.352 8.280 -0.394 0.000 0.500 23 G N 0.013 108.712 108.800 -0.168 0.000 2.325 23 G HA2 -0.059 3.864 3.960 -0.061 0.000 0.297 23 G HA3 -0.059 4.034 3.960 -0.074 -0.178 0.297 23 G C -2.522 172.357 174.900 -0.034 0.000 1.448 23 G CA 0.157 45.207 45.100 -0.084 0.000 0.838 23 G HN -0.252 7.969 8.290 -0.114 0.000 0.579 24 E N -0.818 119.376 120.200 -0.010 0.000 2.259 24 E HA 0.208 4.555 4.350 -0.005 0.000 0.281 24 E C -1.588 175.003 176.600 -0.016 0.000 1.037 24 E CA -0.985 55.412 56.400 -0.005 0.000 0.854 24 E CB 1.687 31.391 29.700 0.006 0.000 1.051 24 E HN -0.125 8.236 8.360 0.002 0.000 0.409 25 c N 6.215 124.804 118.600 -0.019 0.000 2.350 25 c HA 0.425 5.100 4.570 -0.056 -0.139 0.348 25 c C -0.666 173.409 174.090 -0.025 0.000 1.260 25 c CA -1.180 55.128 56.329 -0.035 0.000 1.966 25 c CB 0.638 43.130 42.510 -0.030 0.000 2.380 25 c HN 0.619 8.842 8.230 -0.011 0.000 0.535 26 K N 8.219 128.595 120.400 -0.041 0.000 2.668 26 K HA 0.277 4.601 4.320 0.006 0.000 0.246 26 K C -2.051 174.533 176.600 -0.027 0.000 0.976 26 K CA -1.037 55.238 56.287 -0.020 0.000 0.902 26 K CB 2.649 35.133 32.500 -0.026 0.000 1.172 26 K HN 0.037 8.244 8.250 -0.072 0.000 0.452 27 Y N 7.261 127.486 120.300 -0.125 0.000 2.496 27 Y HA -0.179 4.232 4.550 -0.232 0.000 0.334 27 Y C -0.948 174.883 175.900 -0.114 0.000 1.080 27 Y CA -0.015 57.988 58.100 -0.162 0.000 1.355 27 Y CB 0.474 38.844 38.460 -0.150 0.000 1.193 27 Y HN 0.236 8.591 8.280 0.124 0.000 0.523 28 I N 8.404 128.553 120.570 -0.701 0.000 2.371 28 I HA 0.048 4.020 4.170 -0.330 0.000 0.290 28 I C -0.279 175.294 176.117 -0.907 0.000 1.028 28 I CA -1.722 59.221 61.300 -0.595 0.000 1.345 28 I CB -0.874 36.869 38.000 -0.428 0.000 1.407 28 I HN 0.684 8.424 8.210 -0.614 0.102 0.501 29 E N 8.623 128.524 120.200 -0.498 0.000 2.045 29 E HA -0.239 3.822 4.350 -0.482 0.000 0.190 29 E C 1.915 178.378 176.600 -0.229 0.000 0.968 29 E CA 2.551 58.747 56.400 -0.341 0.000 0.813 29 E CB -0.144 29.495 29.700 -0.101 0.000 0.780 29 E HN 0.612 8.820 8.360 -0.254 0.000 0.455 30 H N -2.066 116.908 119.070 -0.160 0.000 2.496 30 H HA -0.233 4.275 4.556 -0.080 0.000 0.296 30 H C -0.149 175.113 175.328 -0.110 0.000 1.107 30 H CA 2.479 58.463 56.048 -0.107 0.000 1.263 30 H CB -1.032 28.677 29.762 -0.087 0.000 1.369 30 H HN 0.349 8.703 8.280 0.123 0.000 0.541 31 L N -2.767 117.955 121.223 -0.836 0.000 2.858 31 L HA 0.144 4.230 4.340 -0.424 0.000 0.251 31 L C -1.035 175.606 176.870 -0.381 0.000 1.149 31 L CA -0.357 54.109 54.840 -0.624 0.000 0.955 31 L CB 1.333 42.932 42.059 -0.768 0.000 1.289 31 L HN -0.711 6.952 8.230 -0.840 0.063 0.542 32 E N -4.216 115.744 120.200 -0.401 0.000 2.328 32 E HA -0.440 3.748 4.350 -0.400 -0.078 0.233 32 E C -1.731 174.752 176.600 -0.196 0.000 1.219 32 E CA 1.091 57.330 56.400 -0.268 0.000 0.717 32 E CB -2.868 26.796 29.700 -0.060 0.000 1.210 32 E HN -0.138 7.767 8.360 -0.463 0.177 0.381 33 A N -3.507 119.087 122.820 -0.377 0.000 2.422 33 A HA 0.370 4.620 4.320 -0.117 0.000 0.302 33 A C -2.034 175.374 177.584 -0.293 0.000 1.041 33 A CA -1.081 50.814 52.037 -0.237 0.000 0.708 33 A CB 2.976 21.852 19.000 -0.206 0.000 1.257 33 A HN -0.244 7.548 8.150 -0.588 0.006 0.414 34 V N 2.805 122.540 119.914 -0.298 0.000 2.607 34 V HA 0.069 4.090 4.120 -0.166 0.000 0.289 34 V C -1.059 174.785 176.094 -0.416 0.000 1.053 34 V CA -0.966 61.110 62.300 -0.374 0.000 0.996 34 V CB 1.239 32.550 31.823 -0.855 0.000 0.995 34 V HN 0.308 8.276 8.190 -0.370 0.000 0.476 35 T N 7.142 121.505 114.554 -0.319 0.000 2.883 35 T HA 0.263 4.393 4.350 -0.366 0.000 0.296 35 T C -2.166 172.387 174.700 -0.245 0.000 1.117 35 T CA -1.752 60.176 62.100 -0.286 0.000 1.006 35 T CB 2.717 71.484 68.868 -0.167 0.000 1.191 35 T HN -0.064 8.030 8.240 -0.243 0.000 0.508 36 c N 4.232 122.714 118.600 -0.197 0.000 2.356 36 c HA 0.286 4.800 4.570 -0.093 0.000 0.324 36 c C -1.093 172.980 174.090 -0.028 0.000 1.167 36 c CA -1.864 54.405 56.329 -0.099 0.000 1.420 36 c CB 0.929 43.407 42.510 -0.053 0.000 2.036 36 c HN 0.451 8.570 8.230 -0.185 0.000 0.435 37 K N 4.377 124.767 120.400 -0.017 0.000 2.322 37 K HA 0.174 4.507 4.320 0.022 0.000 0.283 37 K C -0.890 175.731 176.600 0.036 0.000 1.042 37 K CA -0.662 55.633 56.287 0.014 0.000 0.958 37 K CB 1.048 33.556 32.500 0.012 0.000 0.984 37 K HN 0.687 8.828 8.250 -0.029 0.092 0.473 38 c N 3.269 121.915 118.600 0.076 0.000 2.295 38 c HA 0.356 4.979 4.570 0.089 0.000 0.331 38 c C 0.784 174.976 174.090 0.171 0.000 1.280 38 c CA -0.836 55.570 56.329 0.128 0.000 1.746 38 c CB 0.650 43.264 42.510 0.173 0.000 2.328 38 c HN 0.322 8.600 8.230 0.080 0.000 0.521 39 Q N 4.310 124.242 119.800 0.220 0.000 2.841 39 Q HA -0.073 4.355 4.340 0.146 0.000 0.198 39 Q C 0.372 176.499 176.000 0.213 0.000 1.135 39 Q CA -0.050 55.881 55.803 0.214 0.000 1.167 39 Q CB 0.503 29.400 28.738 0.266 0.000 1.288 39 Q HN 0.163 8.570 8.270 0.229 0.000 0.670 40 Q N -0.344 119.545 119.800 0.149 0.000 2.084 40 Q HA -0.252 4.154 4.340 0.111 0.000 0.202 40 Q C 1.203 177.275 176.000 0.120 0.000 0.978 40 Q CA 2.920 58.789 55.803 0.112 0.000 0.844 40 Q CB 0.013 28.790 28.738 0.065 0.000 0.898 40 Q HN 0.253 8.600 8.270 0.129 0.000 0.426 41 E N -2.472 117.775 120.200 0.080 0.000 2.072 41 E HA -0.154 4.193 4.350 -0.005 0.000 0.191 41 E C 0.263 176.867 176.600 0.008 0.000 0.985 41 E CA 1.534 57.908 56.400 -0.043 0.000 0.801 41 E CB 0.034 29.584 29.700 -0.251 0.000 0.750 41 E HN 0.239 8.656 8.360 0.095 0.000 0.452 42 Y N -2.658 117.749 120.300 0.178 0.000 2.334 42 Y HA 0.255 4.997 4.550 -0.050 -0.221 0.325 42 Y C -0.399 175.665 175.900 0.272 0.000 1.308 42 Y CA 0.246 58.402 58.100 0.092 0.000 1.389 42 Y CB 1.632 40.101 38.460 0.016 0.000 1.328 42 Y HN -0.737 7.714 8.280 0.286 0.000 0.532 43 F N -7.202 112.887 119.950 0.232 0.000 2.817 43 F HA 0.401 5.007 4.527 0.132 0.000 0.317 43 F C -0.757 175.122 175.800 0.132 0.000 1.168 43 F CA -1.283 56.802 58.000 0.141 0.000 0.911 43 F CB 1.587 40.640 39.000 0.089 0.000 1.337 43 F HN -0.492 7.576 8.300 -0.387 0.000 0.464 44 G N -0.910 108.066 108.800 0.293 0.000 2.484 44 G HA2 -0.363 3.719 3.960 0.205 0.000 0.225 44 G HA3 -0.363 3.672 3.960 0.126 0.000 0.225 44 G C -0.543 174.440 174.900 0.138 0.000 1.250 44 G CA 0.833 46.043 45.100 0.183 0.000 0.926 44 G HN 0.126 8.630 8.290 0.356 0.000 0.581 45 E N 1.976 122.256 120.200 0.135 0.000 2.075 45 E HA 0.102 4.538 4.350 0.143 0.000 0.193 45 E C 1.649 178.387 176.600 0.230 0.000 0.950 45 E CA 1.211 57.721 56.400 0.183 0.000 0.859 45 E CB 0.312 30.162 29.700 0.250 0.000 0.846 45 E HN 0.232 8.663 8.360 0.118 0.000 0.467 46 R N -2.054 118.591 120.500 0.242 0.000 2.092 46 R HA -0.102 4.508 4.340 0.450 0.000 0.231 46 R C -0.053 176.285 176.300 0.064 0.000 1.119 46 R CA 1.310 57.542 56.100 0.220 0.000 0.970 46 R CB 0.417 30.740 30.300 0.038 0.000 0.864 46 R HN -0.007 8.368 8.270 0.175 0.000 0.440 47 c N -6.131 112.480 118.600 0.017 0.000 4.614 47 c HA -0.103 4.695 4.570 -0.024 -0.243 0.300 47 c C 1.367 175.440 174.090 -0.027 0.000 1.301 47 c CA -0.810 55.510 56.329 -0.015 0.000 2.073 47 c CB -3.402 39.093 42.510 -0.025 0.000 1.219 47 c HN 0.146 8.376 8.230 0.025 0.015 0.772 48 G N -1.517 107.273 108.800 -0.017 0.000 2.453 48 G HA2 -0.197 3.781 3.960 0.029 0.000 0.215 48 G HA3 -0.197 3.756 3.960 -0.013 0.000 0.215 48 G C -0.322 174.708 174.900 0.216 0.000 1.147 48 G CA 0.428 45.562 45.100 0.058 0.000 0.802 48 G HN 0.352 8.610 8.290 -0.052 0.000 0.535 49 E N 0.382 120.580 120.200 -0.004 0.000 2.266 49 E HA 0.209 4.571 4.350 0.020 0.000 0.277 49 E C -0.642 175.804 176.600 -0.256 0.000 1.018 49 E CA -0.628 55.697 56.400 -0.124 0.000 0.840 49 E CB 1.088 30.625 29.700 -0.272 0.000 1.082 49 E HN -0.039 8.235 8.360 -0.144 0.000 0.395 50 K N 0.000 120.282 120.400 -0.197 0.000 0.000 50 K HA 0.000 4.276 4.320 -0.365 -0.175 0.000 50 K CA 0.000 56.075 56.287 -0.354 0.000 0.000 50 K CB 0.000 31.964 32.500 -0.894 0.000 0.000 50 K HN 0.000 8.198 8.250 -0.087 0.000 0.000