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 1e0l_1_A DATA FIRST_RESID 1 DATA SEQUENCE GATAVSEWTE YKTADGKTYY YNNRTLESTW EKPQELK 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 3.964 3.960 0.007 0.000 0.244 1 G C 0.000 174.905 174.900 0.008 0.000 0.946 1 G CA 0.000 45.103 45.100 0.006 0.000 0.502 2 A N 4.987 127.814 122.820 0.013 0.000 2.534 2 A HA 0.205 4.537 4.320 0.020 0.000 0.300 2 A C -0.863 176.737 177.584 0.027 0.000 1.054 2 A CA 0.478 52.526 52.037 0.019 0.000 0.858 2 A CB 1.646 20.654 19.000 0.015 0.000 1.333 2 A HN -0.109 8.049 8.150 0.013 0.000 0.391 3 T N -0.830 113.751 114.554 0.044 0.000 4.040 3 T HA -0.420 3.984 4.350 0.090 0.000 0.341 3 T C 0.212 174.934 174.700 0.036 0.000 0.758 3 T CA 0.627 62.761 62.100 0.055 0.000 1.893 3 T CB -1.095 67.798 68.868 0.042 0.000 1.886 3 T HN 0.518 8.788 8.240 0.049 0.000 0.833 4 A N 0.635 123.475 122.820 0.034 0.000 3.135 4 A HA -0.064 4.264 4.320 0.014 0.000 0.253 4 A C -0.358 177.241 177.584 0.026 0.000 1.638 4 A CA -0.775 51.275 52.037 0.022 0.000 1.295 4 A CB -1.317 17.692 19.000 0.016 0.000 1.106 4 A HN -0.305 7.845 8.150 0.037 0.022 0.648 5 V N -0.668 119.263 119.914 0.027 0.000 5.560 5 V HA -0.476 3.883 4.120 0.017 -0.229 0.297 5 V C -1.752 174.373 176.094 0.052 0.000 0.697 5 V CA 1.024 63.339 62.300 0.024 0.000 1.103 5 V CB -0.665 31.158 31.823 -0.001 0.000 1.292 5 V HN -0.337 7.782 8.190 0.024 0.085 0.440 6 S N 5.784 121.549 115.700 0.108 0.000 2.631 6 S HA 0.110 4.645 4.470 0.109 0.000 0.267 6 S C -0.850 173.853 174.600 0.171 0.000 1.096 6 S CA -0.645 57.624 58.200 0.114 0.000 0.911 6 S CB 1.024 64.258 63.200 0.057 0.000 1.175 6 S HN -0.085 8.317 8.310 0.153 0.000 0.478 7 E N -0.725 119.507 120.200 0.053 0.000 3.070 7 E HA -0.213 4.063 4.350 -0.124 0.000 0.285 7 E C -2.373 174.023 176.600 -0.341 0.000 0.972 7 E CA 1.692 58.020 56.400 -0.120 0.000 0.915 7 E CB 0.033 29.644 29.700 -0.149 0.000 1.466 7 E HN 0.323 8.707 8.360 0.040 0.000 0.432 8 W N -5.271 116.033 121.300 0.007 0.000 3.274 8 W HA 0.200 5.028 4.660 0.052 -0.137 0.327 8 W C -0.964 175.611 176.519 0.093 0.000 1.172 8 W CA -1.191 56.177 57.345 0.038 0.000 1.217 8 W CB 3.043 32.488 29.460 -0.026 0.000 1.376 8 W HN -0.495 7.756 8.180 0.191 0.044 0.507 9 T N 4.217 119.035 114.554 0.440 0.000 2.856 9 T HA 0.357 4.830 4.350 0.206 0.000 0.283 9 T C -1.291 173.627 174.700 0.364 0.000 1.008 9 T CA -1.576 60.716 62.100 0.321 0.000 0.997 9 T CB 2.128 71.183 68.868 0.312 0.000 0.992 9 T HN 0.422 8.857 8.240 0.518 0.116 0.454 10 E N 3.292 123.571 120.200 0.131 0.000 2.277 10 E HA 0.675 5.346 4.350 0.198 -0.202 0.274 10 E C -0.944 175.417 176.600 -0.397 0.000 1.022 10 E CA -0.484 55.939 56.400 0.039 0.000 0.853 10 E CB 2.006 31.756 29.700 0.084 0.000 1.086 10 E HN 0.229 8.610 8.360 0.035 0.000 0.397 11 Y N 1.510 121.489 120.300 -0.535 0.000 2.504 11 Y HA 0.125 4.465 4.550 -0.349 0.000 0.344 11 Y C -1.936 173.607 175.900 -0.595 0.000 1.023 11 Y CA -0.975 56.719 58.100 -0.677 0.000 1.020 11 Y CB 4.892 42.691 38.460 -1.102 0.000 1.282 11 Y HN 0.495 8.470 8.280 -0.508 0.000 0.454 12 K N 3.213 123.583 120.400 -0.051 0.000 2.235 12 K HA 0.762 5.380 4.320 0.122 -0.226 0.266 12 K C -0.219 176.550 176.600 0.281 0.000 0.980 12 K CA -1.713 54.638 56.287 0.107 0.000 0.849 12 K CB 1.532 34.066 32.500 0.057 0.000 1.098 12 K HN 0.227 8.473 8.250 -0.006 0.000 0.445 13 T N 5.052 119.841 114.554 0.392 0.000 2.927 13 T HA 0.331 4.881 4.350 0.333 0.000 0.281 13 T C 1.059 175.876 174.700 0.195 0.000 0.998 13 T CA -2.026 60.280 62.100 0.344 0.000 1.019 13 T CB 1.167 70.279 68.868 0.406 0.000 1.061 13 T HN 0.309 8.791 8.240 0.404 0.000 0.518 14 A N 1.371 124.277 122.820 0.142 0.000 2.019 14 A HA -0.193 4.177 4.320 0.083 0.000 0.219 14 A C 0.577 178.204 177.584 0.073 0.000 1.164 14 A CA 2.585 54.675 52.037 0.090 0.000 0.644 14 A CB -0.857 18.183 19.000 0.066 0.000 0.805 14 A HN 0.487 8.724 8.150 0.146 0.000 0.449 15 D N -2.722 117.726 120.400 0.080 0.000 2.264 15 D HA -0.113 4.539 4.640 0.020 0.000 0.208 15 D C 0.564 176.891 176.300 0.046 0.000 0.966 15 D CA 1.141 55.165 54.000 0.040 0.000 0.864 15 D CB -0.046 40.757 40.800 0.005 0.000 0.933 15 D HN 0.123 8.526 8.370 0.109 0.032 0.499 16 G N -2.454 106.397 108.800 0.085 0.000 2.167 16 G HA2 -0.398 3.592 3.960 0.050 0.000 0.194 16 G HA3 -0.398 3.610 3.960 0.081 0.000 0.194 16 G C -1.048 173.909 174.900 0.096 0.000 1.027 16 G CA -0.255 44.890 45.100 0.076 0.000 0.717 16 G HN -0.211 7.983 8.290 0.120 0.168 0.501 17 K N 0.201 120.701 120.400 0.167 0.000 2.259 17 K HA 0.378 4.783 4.320 0.142 0.000 0.249 17 K C -1.503 175.273 176.600 0.295 0.000 0.942 17 K CA -1.738 54.682 56.287 0.221 0.000 0.816 17 K CB 2.991 35.642 32.500 0.253 0.000 1.155 17 K HN -0.665 7.710 8.250 0.207 0.000 0.428 18 T N 5.941 120.603 114.554 0.179 0.000 2.853 18 T HA 0.800 5.380 4.350 -0.006 -0.234 0.317 18 T C -0.136 174.434 174.700 -0.217 0.000 1.059 18 T CA -1.331 60.770 62.100 0.002 0.000 0.954 18 T CB -0.490 68.360 68.868 -0.029 0.000 0.994 18 T HN 0.300 8.631 8.240 0.151 0.000 0.479 19 Y N 4.194 124.302 120.300 -0.320 0.000 2.496 19 Y HA 0.195 4.281 4.550 -0.772 0.000 0.325 19 Y C -2.612 172.844 175.900 -0.741 0.000 1.271 19 Y CA -3.126 54.591 58.100 -0.638 0.000 1.368 19 Y CB 1.269 39.269 38.460 -0.768 0.000 1.415 19 Y HN 0.448 8.623 8.280 -0.175 0.000 0.527 20 Y N -5.451 114.959 120.300 0.184 0.000 2.570 20 Y HA 0.916 5.817 4.550 0.222 -0.218 0.345 20 Y C -1.523 174.698 175.900 0.537 0.000 1.014 20 Y CA -2.622 55.651 58.100 0.287 0.000 1.063 20 Y CB 3.599 42.178 38.460 0.199 0.000 1.272 20 Y HN 0.379 8.639 8.280 -0.034 0.000 0.477 21 Y N 1.285 121.949 120.300 0.607 0.000 2.322 21 Y HA 0.349 5.250 4.550 0.332 -0.152 0.324 21 Y C -1.977 173.930 175.900 0.011 0.000 1.027 21 Y CA -1.678 56.612 58.100 0.317 0.000 1.179 21 Y CB 2.944 41.486 38.460 0.137 0.000 1.136 21 Y HN 0.941 9.605 8.280 0.816 0.106 0.449 22 N N 9.137 127.168 118.700 -1.116 0.000 2.452 22 N HA 0.068 4.127 4.740 -1.490 -0.213 0.266 22 N C -0.374 174.438 175.510 -1.164 0.000 1.175 22 N CA 0.403 52.493 53.050 -1.599 0.000 0.945 22 N CB 1.306 38.536 38.487 -2.096 0.000 1.063 22 N HN 0.579 8.294 8.380 -0.942 0.101 0.472 23 N N 6.980 125.326 118.700 -0.590 0.000 2.182 23 N HA -0.173 4.526 4.740 -0.068 0.000 0.186 23 N C 0.889 176.255 175.510 -0.241 0.000 1.036 23 N CA 2.937 55.861 53.050 -0.210 0.000 0.850 23 N CB -0.487 38.026 38.487 0.044 0.000 1.010 23 N HN 0.459 8.553 8.380 -0.477 0.000 0.432 24 R N -0.810 119.544 120.500 -0.244 0.000 2.185 24 R HA -0.159 4.111 4.340 -0.117 0.000 0.247 24 R C 1.310 177.488 176.300 -0.202 0.000 1.159 24 R CA 2.644 58.634 56.100 -0.183 0.000 0.988 24 R CB -0.465 29.730 30.300 -0.175 0.000 0.871 24 R HN -0.058 8.054 8.270 -0.263 0.000 0.458 25 T N -4.347 110.016 114.554 -0.318 0.000 2.969 25 T HA 0.001 4.241 4.350 -0.183 0.000 0.250 25 T C 0.284 174.802 174.700 -0.303 0.000 1.021 25 T CA -0.471 61.463 62.100 -0.276 0.000 1.003 25 T CB 1.690 70.379 68.868 -0.298 0.000 1.040 25 T HN 0.060 8.354 8.240 -0.451 -0.324 0.492 26 L N -0.549 120.380 121.223 -0.491 0.000 3.512 26 L HA -0.402 3.381 4.340 -1.056 -0.076 0.446 26 L C -1.861 174.714 176.870 -0.492 0.000 1.290 26 L CA 0.895 55.416 54.840 -0.531 0.000 0.871 26 L CB -2.600 39.415 42.059 -0.074 0.000 1.767 26 L HN -0.253 7.403 8.230 -0.600 0.215 0.855 27 E N -0.638 119.163 120.200 -0.666 0.000 2.191 27 E HA 0.267 4.526 4.350 -0.151 0.000 0.263 27 E C -1.248 175.241 176.600 -0.185 0.000 0.881 27 E CA -1.610 54.611 56.400 -0.297 0.000 0.757 27 E CB 3.016 32.620 29.700 -0.160 0.000 1.147 27 E HN -0.386 7.323 8.360 -0.925 0.096 0.414 28 S N 6.050 121.778 115.700 0.048 0.000 2.646 28 S HA 0.789 5.630 4.470 0.339 -0.168 0.276 28 S C -0.564 174.124 174.600 0.146 0.000 1.222 28 S CA -0.307 58.010 58.200 0.195 0.000 1.014 28 S CB 1.312 64.599 63.200 0.144 0.000 0.991 28 S HN 0.382 8.716 8.310 0.040 0.000 0.533 29 T N 1.490 116.113 114.554 0.116 0.000 2.886 29 T HA 0.208 4.530 4.350 -0.046 0.000 0.330 29 T C -1.113 173.539 174.700 -0.080 0.000 1.488 29 T CA -0.446 61.669 62.100 0.025 0.000 1.054 29 T CB 1.010 69.969 68.868 0.153 0.000 1.348 29 T HN 0.307 8.661 8.240 0.189 0.000 0.489 30 W N 2.398 123.769 121.300 0.118 0.000 2.630 30 W HA -0.054 4.651 4.660 0.077 0.000 0.271 30 W C -0.156 176.422 176.519 0.098 0.000 1.244 30 W CA 0.517 57.908 57.345 0.077 0.000 1.353 30 W CB 0.686 30.163 29.460 0.028 0.000 1.080 30 W HN 0.374 8.680 8.180 0.211 0.000 0.594 31 E N -1.128 119.254 120.200 0.303 0.000 2.259 31 E HA 0.092 4.575 4.350 0.222 0.000 0.281 31 E C -0.121 176.573 176.600 0.156 0.000 1.027 31 E CA -0.645 55.877 56.400 0.204 0.000 0.838 31 E CB 0.892 30.665 29.700 0.121 0.000 1.066 31 E HN -0.576 7.951 8.360 0.279 0.000 0.401 32 K N 5.198 125.690 120.400 0.152 0.000 2.326 32 K HA 0.177 4.338 4.320 -0.265 0.000 0.275 32 K C -0.948 175.481 176.600 -0.286 0.000 1.018 32 K CA -1.542 54.664 56.287 -0.135 0.000 0.962 32 K CB 0.259 32.661 32.500 -0.164 0.000 0.953 32 K HN 0.238 8.600 8.250 0.187 0.000 0.475 33 P HA 0.135 4.383 4.420 -0.286 0.000 0.214 33 P C -1.134 175.992 177.300 -0.290 0.000 1.807 33 P CA -0.830 62.009 63.100 -0.435 0.000 0.921 33 P CB -1.437 29.832 31.700 -0.719 0.000 1.835 34 Q N -1.356 118.316 119.800 -0.213 0.000 2.346 34 Q HA -0.245 4.019 4.340 -0.126 0.000 0.302 34 Q C -0.142 175.774 176.000 -0.139 0.000 1.196 34 Q CA 1.497 57.216 55.803 -0.141 0.000 0.929 34 Q CB -0.925 27.762 28.738 -0.086 0.000 1.245 34 Q HN -0.171 7.882 8.270 -0.201 0.097 0.502 35 E N -6.873 113.207 120.200 -0.200 0.000 2.933 35 E HA -0.002 4.289 4.350 -0.099 0.000 0.175 35 E C -2.440 174.056 176.600 -0.174 0.000 0.932 35 E CA -0.273 56.040 56.400 -0.145 0.000 1.340 35 E CB 0.902 30.544 29.700 -0.096 0.000 1.025 35 E HN -0.187 7.963 8.360 -0.291 0.034 0.461 36 L N -0.568 120.505 121.223 -0.250 0.000 3.186 36 L HA 0.219 4.458 4.340 -0.168 0.000 0.317 36 L C -2.470 174.285 176.870 -0.191 0.000 1.296 36 L CA -0.252 54.427 54.840 -0.267 0.000 0.870 36 L CB 0.416 42.147 42.059 -0.547 0.000 1.302 36 L HN -0.303 7.770 8.230 -0.262 0.000 0.590 37 K N 0.000 120.331 120.400 -0.114 0.000 2.780 37 K HA 0.000 4.287 4.320 -0.055 0.000 0.191 37 K CA 0.000 56.248 56.287 -0.065 0.000 0.838 37 K CB 0.000 32.467 32.500 -0.055 0.000 1.064 37 K HN 0.000 8.187 8.250 -0.105 0.000 0.543