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 1m9o_1_A DATA FIRST_RESID 4 DATA SEQUENCE MTTSSRYKTE LCRTYSESGR CRYGAKCQFA HGLGELRQAN 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 4 M HA 0.000 4.482 4.480 0.004 0.000 0.227 4 M C 0.000 176.304 176.300 0.007 0.000 1.140 4 M CA 0.000 55.303 55.300 0.005 0.000 0.988 4 M CB 0.000 32.603 32.600 0.004 0.000 1.302 5 T N 1.212 115.772 114.554 0.009 0.000 0.541 5 T HA -0.156 4.201 4.350 0.012 0.000 0.774 5 T C -1.294 173.414 174.700 0.013 0.000 0.992 5 T CA 0.425 62.532 62.100 0.012 0.000 4.077 5 T CB -0.165 68.712 68.868 0.014 0.000 2.303 5 T HN -0.416 7.829 8.240 0.008 0.000 0.398 6 T N -0.344 114.221 114.554 0.019 0.000 2.946 6 T HA -0.146 4.216 4.350 0.020 0.000 0.311 6 T C -0.093 174.615 174.700 0.014 0.000 1.063 6 T CA 0.462 62.575 62.100 0.021 0.000 1.139 6 T CB 0.536 69.425 68.868 0.035 0.000 0.994 6 T HN -0.210 8.043 8.240 0.022 0.000 0.547 7 S N 2.757 118.463 115.700 0.010 0.000 2.577 7 S HA 0.256 4.726 4.470 0.000 0.000 0.239 7 S C -0.560 174.037 174.600 -0.004 0.000 1.236 7 S CA 0.398 58.599 58.200 0.002 0.000 1.233 7 S CB -0.912 62.288 63.200 -0.000 0.000 0.908 7 S HN 0.332 8.649 8.310 0.013 0.000 0.493 8 S N 1.954 117.652 115.700 -0.003 0.000 6.612 8 S HA -0.006 4.445 4.470 -0.031 0.000 0.085 8 S C -1.675 172.913 174.600 -0.020 0.000 1.265 8 S CA 0.469 58.657 58.200 -0.019 0.000 1.330 8 S CB 0.620 63.808 63.200 -0.020 0.000 1.817 8 S HN -0.480 7.752 8.310 0.005 0.081 0.551 9 R N 0.161 120.676 120.500 0.025 0.000 1.430 9 R HA -0.251 4.179 4.340 0.151 0.000 0.469 9 R C -0.953 175.355 176.300 0.012 0.000 1.339 9 R CA 0.650 56.790 56.100 0.065 0.000 1.404 9 R CB 0.128 30.444 30.300 0.027 0.000 3.597 9 R HN -0.129 8.166 8.270 0.043 0.000 0.523 10 Y N 1.778 121.953 120.300 -0.208 0.000 2.360 10 Y HA -0.175 4.234 4.550 -0.234 0.000 0.433 10 Y C 0.567 176.023 175.900 -0.741 0.000 1.305 10 Y CA -0.263 57.597 58.100 -0.400 0.000 1.980 10 Y CB 0.521 38.820 38.460 -0.268 0.000 1.700 10 Y HN 0.022 8.512 8.280 0.349 0.000 0.700 11 K N -2.574 117.309 120.400 -0.862 0.000 2.400 11 K HA -0.124 3.962 4.320 -0.389 0.000 0.253 11 K C -0.455 175.594 176.600 -0.918 0.000 1.076 11 K CA -0.120 55.759 56.287 -0.680 0.000 0.887 11 K CB 0.207 32.558 32.500 -0.248 0.000 1.168 11 K HN -0.127 7.736 8.250 -0.644 0.000 0.505 12 T N -1.321 113.075 114.554 -0.263 0.000 3.040 12 T HA 0.192 4.577 4.350 0.058 0.000 0.266 12 T C -0.324 174.546 174.700 0.283 0.000 1.005 12 T CA -0.610 61.511 62.100 0.035 0.000 0.906 12 T CB 0.926 69.797 68.868 0.005 0.000 1.082 12 T HN 0.150 8.308 8.240 -0.136 0.000 0.531 13 E N 0.495 120.911 120.200 0.360 0.000 2.869 13 E HA 0.296 4.732 4.350 0.134 -0.006 0.258 13 E C -1.028 175.694 176.600 0.203 0.000 1.354 13 E CA -0.016 56.527 56.400 0.239 0.000 1.065 13 E CB 1.281 31.064 29.700 0.139 0.000 1.215 13 E HN -0.308 8.230 8.360 0.297 0.000 0.659 14 L N -8.614 112.596 121.223 -0.021 0.000 2.612 14 L HA 0.352 4.522 4.340 -0.283 0.000 0.256 14 L C -1.367 175.385 176.870 -0.196 0.000 0.949 14 L CA -0.969 53.773 54.840 -0.163 0.000 0.867 14 L CB 1.826 43.814 42.059 -0.119 0.000 1.417 14 L HN -0.081 8.125 8.230 -0.041 0.000 0.414 15 C N 4.032 123.188 119.300 -0.241 0.000 2.551 15 C HA -0.032 4.526 4.460 0.163 0.000 0.378 15 C C 0.516 175.529 174.990 0.040 0.000 1.101 15 C CA 0.587 59.581 59.018 -0.039 0.000 1.360 15 C CB -2.472 25.230 27.740 -0.063 0.000 1.895 15 C HN 0.634 8.690 8.230 -0.291 0.000 0.540 16 R N 5.858 126.362 120.500 0.006 0.000 1.895 16 R HA -0.159 4.192 4.340 0.019 0.000 0.164 16 R C 1.440 177.820 176.300 0.132 0.000 1.151 16 R CA 2.289 58.413 56.100 0.039 0.000 1.395 16 R CB 0.229 30.529 30.300 0.001 0.000 0.735 16 R HN -0.085 8.100 8.270 -0.115 0.015 0.568 17 T N -1.317 113.357 114.554 0.199 0.000 2.995 17 T HA -0.164 4.258 4.350 0.120 0.000 0.269 17 T C 2.550 177.393 174.700 0.238 0.000 1.091 17 T CA 2.646 64.860 62.100 0.191 0.000 1.128 17 T CB -0.375 68.590 68.868 0.161 0.000 0.891 17 T HN 0.158 8.516 8.240 0.198 0.000 0.492 18 Y N 0.055 120.364 120.300 0.015 0.000 2.114 18 Y HA -0.356 4.143 4.550 -0.086 0.000 0.282 18 Y C 1.575 177.496 175.900 0.035 0.000 1.165 18 Y CA 2.176 60.261 58.100 -0.025 0.000 1.148 18 Y CB -0.847 37.567 38.460 -0.077 0.000 0.972 18 Y HN 0.183 8.844 8.280 0.711 0.045 0.504 19 S N -2.539 113.318 115.700 0.263 0.000 2.488 19 S HA -0.271 4.302 4.470 0.172 0.000 0.246 19 S C 0.696 175.349 174.600 0.089 0.000 0.992 19 S CA 2.056 60.350 58.200 0.155 0.000 0.963 19 S CB -0.245 63.019 63.200 0.107 0.000 0.754 19 S HN -0.334 8.160 8.310 0.307 0.000 0.519 20 E N -0.345 119.899 120.200 0.073 0.000 2.349 20 E HA 0.085 4.454 4.350 0.032 0.000 0.201 20 E C -1.063 175.543 176.600 0.010 0.000 1.087 20 E CA -0.800 55.621 56.400 0.035 0.000 1.128 20 E CB -0.421 29.297 29.700 0.030 0.000 1.188 20 E HN -0.649 7.563 8.360 0.097 0.206 0.445 21 S N -3.033 112.674 115.700 0.012 0.000 3.361 21 S HA -0.359 4.108 4.470 -0.005 0.000 0.288 21 S C 0.536 175.095 174.600 -0.069 0.000 1.269 21 S CA 0.738 58.928 58.200 -0.017 0.000 0.976 21 S CB -0.393 62.799 63.200 -0.013 0.000 1.162 21 S HN -0.040 8.178 8.310 0.039 0.115 0.643 22 G N -0.341 108.397 108.800 -0.103 0.000 2.770 22 G HA2 -0.249 3.620 3.960 -0.153 0.000 0.212 22 G HA3 -0.249 3.561 3.960 -0.251 0.000 0.212 22 G C -0.251 174.455 174.900 -0.323 0.000 1.357 22 G CA 1.646 46.621 45.100 -0.207 0.000 0.837 22 G HN -0.029 8.173 8.290 -0.055 0.054 0.610 23 R N -0.949 119.182 120.500 -0.615 0.000 2.107 23 R HA 0.020 4.126 4.340 -0.389 0.000 0.195 23 R C -1.209 174.823 176.300 -0.448 0.000 1.214 23 R CA 0.017 55.736 56.100 -0.634 0.000 1.129 23 R CB 0.751 30.430 30.300 -1.035 0.000 1.045 23 R HN -0.025 7.745 8.270 -0.834 0.000 0.489 24 C N -1.442 117.502 119.300 -0.592 0.000 3.106 24 C HA -0.161 3.618 4.460 -1.135 0.000 0.292 24 C C 1.059 175.986 174.990 -0.105 0.000 1.009 24 C CA -0.388 58.440 59.018 -0.317 0.000 2.579 24 C CB -2.053 25.746 27.740 0.098 0.000 1.535 24 C HN 0.197 7.689 8.230 -1.229 0.000 0.470 25 R N 3.613 124.010 120.500 -0.171 0.000 2.303 25 R HA -0.289 4.018 4.340 -0.055 0.000 0.225 25 R C -0.837 175.446 176.300 -0.028 0.000 1.114 25 R CA 1.764 57.823 56.100 -0.069 0.000 1.007 25 R CB 0.197 30.409 30.300 -0.146 0.000 0.861 25 R HN -0.043 7.884 8.270 -0.571 0.000 0.471 26 Y N -4.881 115.647 120.300 0.379 0.000 2.555 26 Y HA 0.110 4.765 4.550 0.175 0.000 0.317 26 Y C -0.836 175.195 175.900 0.219 0.000 0.928 26 Y CA -2.999 55.250 58.100 0.250 0.000 1.116 26 Y CB -1.446 37.144 38.460 0.217 0.000 1.169 26 Y HN -0.634 7.938 8.280 0.618 0.079 0.627 27 G N 0.188 109.168 108.800 0.301 0.000 2.093 27 G HA2 -0.390 3.699 3.960 0.215 0.000 0.257 27 G HA3 -0.390 3.653 3.960 0.138 0.000 0.257 27 G C -0.098 174.901 174.900 0.164 0.000 1.004 27 G CA 1.772 46.992 45.100 0.200 0.000 0.949 27 G HN -0.220 8.221 8.290 0.252 0.000 0.400 28 A N 1.127 124.033 122.820 0.143 0.000 3.829 28 A HA -0.453 3.915 4.320 0.079 0.000 0.264 28 A C -0.532 177.107 177.584 0.091 0.000 0.998 28 A CA 1.848 53.942 52.037 0.095 0.000 1.270 28 A CB -1.170 17.873 19.000 0.071 0.000 1.063 28 A HN 0.695 8.939 8.150 0.158 0.000 0.879 29 K N -2.644 117.838 120.400 0.137 0.000 2.506 29 K HA 0.207 4.564 4.320 0.062 0.000 0.204 29 K C -0.974 175.727 176.600 0.169 0.000 1.045 29 K CA -1.136 55.216 56.287 0.108 0.000 1.074 29 K CB 1.908 34.452 32.500 0.072 0.000 0.842 29 K HN 0.329 8.440 8.250 0.193 0.255 0.514 30 C N -0.776 118.655 119.300 0.218 0.000 2.514 30 C HA 0.084 4.849 4.460 0.509 0.000 0.392 30 C C -0.109 174.887 174.990 0.010 0.000 1.294 30 C CA -0.660 58.485 59.018 0.211 0.000 1.957 30 C CB 0.035 27.796 27.740 0.035 0.000 2.541 30 C HN -0.243 8.045 8.230 0.192 0.057 0.569 31 Q N 3.369 123.213 119.800 0.074 0.000 2.171 31 Q HA 0.151 4.327 4.340 -0.273 0.000 0.250 31 Q C -0.750 175.011 176.000 -0.399 0.000 0.791 31 Q CA 0.888 56.617 55.803 -0.123 0.000 0.950 31 Q CB 1.919 30.682 28.738 0.042 0.000 1.151 31 Q HN 0.468 8.937 8.270 0.330 0.000 0.480 32 F N -2.416 117.546 119.950 0.020 0.000 1.877 32 F HA 0.136 4.696 4.527 -0.076 -0.080 0.229 32 F C -1.514 174.236 175.800 -0.084 0.000 1.270 32 F CA 0.176 58.169 58.000 -0.012 0.000 1.245 32 F CB 1.548 40.614 39.000 0.110 0.000 2.020 32 F HN -0.496 7.982 8.300 0.297 0.000 0.123 33 A N 1.523 124.512 122.820 0.281 0.000 2.550 33 A HA -0.281 4.340 4.320 0.055 -0.268 0.273 33 A C -1.400 176.194 177.584 0.016 0.000 1.017 33 A CA 1.781 53.838 52.037 0.033 0.000 0.910 33 A CB -1.231 17.691 19.000 -0.130 0.000 0.891 33 A HN -0.073 8.379 8.150 0.504 0.000 0.507 34 H N 2.333 121.218 119.070 -0.308 0.000 4.215 34 H HA 0.179 4.462 4.556 -0.454 0.000 0.410 34 H C 1.700 176.500 175.328 -0.881 0.000 1.326 34 H CA -0.168 55.419 56.048 -0.767 0.000 0.968 34 H CB 2.343 31.551 29.762 -0.922 0.000 1.232 34 H HN -0.569 7.819 8.280 -0.061 -0.145 0.828 35 G N 1.350 109.296 108.800 -1.424 0.000 2.480 35 G HA2 -0.294 3.701 3.960 0.058 0.000 0.169 35 G HA3 -0.294 3.522 3.960 -0.240 0.000 0.169 35 G C 0.711 175.534 174.900 -0.129 0.000 1.566 35 G CA 1.567 46.438 45.100 -0.381 0.000 0.887 35 G HN 0.236 7.147 8.290 -2.299 0.000 0.423 36 L N 2.208 123.388 121.223 -0.071 0.000 1.925 36 L HA -0.194 4.142 4.340 -0.006 0.000 0.215 36 L C 0.478 177.332 176.870 -0.027 0.000 1.082 36 L CA 1.792 56.617 54.840 -0.026 0.000 0.764 36 L CB 0.347 42.401 42.059 -0.008 0.000 0.887 36 L HN 0.091 8.280 8.230 -0.068 0.000 0.432 37 G N -2.929 105.855 108.800 -0.026 0.000 2.296 37 G HA2 -0.257 3.715 3.960 0.020 0.000 0.263 37 G HA3 -0.257 3.712 3.960 0.014 0.000 0.263 37 G C -0.900 174.018 174.900 0.029 0.000 0.887 37 G CA 0.669 45.775 45.100 0.010 0.000 1.318 37 G HN -0.088 8.180 8.290 -0.036 0.000 0.403 38 E N -0.015 120.202 120.200 0.028 0.000 3.306 38 E HA 0.110 4.476 4.350 0.027 0.000 0.197 38 E C -0.079 176.540 176.600 0.032 0.000 0.980 38 E CA -0.783 55.633 56.400 0.026 0.000 1.259 38 E CB 0.322 30.032 29.700 0.016 0.000 1.112 38 E HN -0.137 8.238 8.360 0.024 0.000 0.458 39 L N 1.496 122.749 121.223 0.051 0.000 2.013 39 L HA -0.384 3.981 4.340 0.041 0.000 0.212 39 L C 1.091 177.985 176.870 0.040 0.000 1.073 39 L CA 3.923 58.794 54.840 0.053 0.000 0.753 39 L CB 0.035 42.149 42.059 0.091 0.000 0.890 39 L HN -0.550 7.721 8.230 0.068 0.000 0.432 40 R N -5.068 115.453 120.500 0.036 0.000 2.893 40 R HA 0.107 4.459 4.340 0.020 0.000 0.317 40 R C -0.295 176.012 176.300 0.012 0.000 1.239 40 R CA -0.103 56.009 56.100 0.020 0.000 1.128 40 R CB -0.826 29.480 30.300 0.010 0.000 1.377 40 R HN 0.177 8.473 8.270 0.043 0.000 0.583 41 Q N -2.679 117.130 119.800 0.014 0.000 1.932 41 Q HA 0.115 4.459 4.340 0.007 0.000 0.191 41 Q C -1.163 174.844 176.000 0.010 0.000 0.777 41 Q CA 0.321 56.130 55.803 0.010 0.000 0.953 41 Q CB 1.555 30.299 28.738 0.010 0.000 1.231 41 Q HN -0.118 8.000 8.270 0.019 0.164 0.418 42 A N -2.655 120.172 122.820 0.012 0.000 2.380 42 A HA 0.000 4.325 4.320 0.009 0.000 0.178 42 A C -0.990 176.601 177.584 0.012 0.000 2.395 42 A CA 0.460 52.503 52.037 0.011 0.000 1.371 42 A CB 1.136 20.142 19.000 0.011 0.000 1.141 42 A HN -0.121 8.037 8.150 0.014 0.000 0.399 43 N N 0.000 118.709 118.700 0.015 0.000 1.763 43 N HA 0.000 4.748 4.740 0.013 0.000 0.220 43 N CA 0.000 53.059 53.050 0.016 0.000 0.885 43 N CB 0.000 38.500 38.487 0.021 0.000 1.341 43 N HN 0.000 8.391 8.380 0.018 0.000 0.667