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 3i91_1_A DATA FIRST_RESID 9 DATA SEQUENCE RVFAAEALLK RRIRKGRMEY LVKWKGWSQK YSTWEPEENI LDARLLAAFE DATA SEQUENCE ER 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 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.270 176.300 -0.051 0.000 0.893 9 R CA 0.000 56.105 56.100 0.009 0.000 0.921 9 R CB 0.000 30.337 30.300 0.061 0.000 0.687 10 V N 2.305 122.033 119.914 -0.309 0.000 2.394 10 V HA 0.556 4.676 4.120 0.000 0.000 0.282 10 V C -0.508 175.307 176.094 -0.465 0.000 1.031 10 V CA 0.003 62.197 62.300 -0.178 0.000 0.881 10 V CB 1.078 32.841 31.823 -0.100 0.000 0.982 10 V HN 0.020 nan 8.190 nan 0.000 0.451 11 F N 1.730 121.686 119.950 0.010 0.000 2.613 11 F HA 0.731 5.258 4.527 0.000 0.000 0.314 11 F C 0.487 176.427 175.800 0.234 0.000 1.075 11 F CA -1.005 57.014 58.000 0.031 0.000 0.945 11 F CB 1.635 40.465 39.000 -0.284 0.000 1.310 11 F HN 0.515 nan 8.300 nan 0.000 0.467 12 A N 1.509 124.558 122.820 0.382 0.000 2.524 12 A HA 0.575 4.895 4.320 0.000 0.000 0.250 12 A C -0.228 177.585 177.584 0.381 0.000 1.078 12 A CA 0.135 52.351 52.037 0.298 0.000 0.761 12 A CB -0.514 18.618 19.000 0.221 0.000 1.012 12 A HN 0.909 nan 8.150 nan 0.000 0.500 13 A N 2.108 125.045 122.820 0.196 0.000 2.330 13 A HA 0.603 4.923 4.320 0.000 0.000 0.327 13 A C 0.633 178.196 177.584 -0.034 0.000 1.155 13 A CA -0.212 51.811 52.037 -0.023 0.000 0.803 13 A CB 0.921 19.761 19.000 -0.267 0.000 1.208 13 A HN 0.929 nan 8.150 nan 0.000 0.477 14 E N 1.688 121.853 120.200 -0.059 0.000 2.086 14 E HA 0.398 4.748 4.350 0.000 0.000 0.190 14 E C 0.417 176.973 176.600 -0.073 0.000 0.975 14 E CA 1.514 57.893 56.400 -0.035 0.000 0.813 14 E CB 0.204 29.907 29.700 0.005 0.000 0.768 14 E HN 1.103 nan 8.360 nan 0.000 0.457 15 A N -0.576 122.165 122.820 -0.132 0.000 2.597 15 A HA 0.482 4.802 4.320 0.000 0.000 0.292 15 A C -1.721 175.768 177.584 -0.158 0.000 1.057 15 A CA -0.826 51.147 52.037 -0.107 0.000 0.674 15 A CB 0.585 19.555 19.000 -0.051 0.000 1.278 15 A HN 0.098 nan 8.150 nan 0.000 0.416 16 L N 2.267 123.441 121.223 -0.082 0.000 2.276 16 L HA 0.385 4.725 4.340 0.000 0.000 0.286 16 L C 0.651 177.624 176.870 0.171 0.000 1.061 16 L CA -0.395 54.422 54.840 -0.039 0.000 0.807 16 L CB 0.969 42.959 42.059 -0.115 0.000 1.177 16 L HN 0.791 nan 8.230 nan 0.000 0.429 17 L N 2.234 123.489 121.223 0.053 0.000 2.253 17 L HA 0.208 4.548 4.340 0.000 0.000 0.205 17 L C 0.581 177.594 176.870 0.239 0.000 1.078 17 L CA 0.822 55.711 54.840 0.082 0.000 0.805 17 L CB 0.044 42.063 42.059 -0.066 0.000 0.963 17 L HN 0.618 nan 8.230 nan 0.000 0.459 18 K N -0.688 119.832 120.400 0.199 0.000 2.548 18 K HA 0.512 4.832 4.320 0.000 0.000 0.282 18 K C -1.137 175.562 176.600 0.165 0.000 1.006 18 K CA -0.818 55.651 56.287 0.304 0.000 0.892 18 K CB 2.895 35.517 32.500 0.202 0.000 1.499 18 K HN -0.189 nan 8.250 nan 0.000 0.433 19 R N 1.310 121.903 120.500 0.154 0.000 2.750 19 R HA 0.474 4.814 4.340 0.000 0.000 0.281 19 R C -1.192 175.127 176.300 0.031 0.000 0.972 19 R CA -0.669 55.315 56.100 -0.193 0.000 0.912 19 R CB 1.631 31.637 30.300 -0.491 0.000 1.187 19 R HN 0.814 nan 8.270 nan 0.000 0.464 20 R N 2.886 123.340 120.500 -0.077 0.000 2.781 20 R HA 0.486 4.827 4.340 0.000 0.000 0.269 20 R C -1.314 174.865 176.300 -0.202 0.000 1.025 20 R CA -0.927 55.069 56.100 -0.174 0.000 0.914 20 R CB 1.075 31.125 30.300 -0.417 0.000 1.236 20 R HN 0.297 nan 8.270 nan 0.000 0.465 21 I N 1.726 122.190 120.570 -0.177 0.000 2.406 21 I HA 0.521 4.692 4.170 0.000 0.000 0.290 21 I C -0.476 175.545 176.117 -0.160 0.000 0.999 21 I CA -0.861 60.352 61.300 -0.146 0.000 1.124 21 I CB 1.425 39.364 38.000 -0.101 0.000 1.289 21 I HN 0.556 nan 8.210 nan 0.000 0.441 22 R N 4.457 124.868 120.500 -0.148 0.000 2.538 22 R HA 0.433 4.773 4.340 0.000 0.000 0.292 22 R C 0.199 176.443 176.300 -0.094 0.000 1.008 22 R CA -0.593 55.420 56.100 -0.145 0.000 0.896 22 R CB 1.618 31.801 30.300 -0.195 0.000 1.187 22 R HN 0.671 nan 8.270 nan 0.000 0.440 23 K N 0.859 121.213 120.400 -0.078 0.000 3.077 23 K HA -0.213 4.107 4.320 0.000 0.000 0.264 23 K C 0.920 177.493 176.600 -0.045 0.000 1.008 23 K CA 1.975 58.230 56.287 -0.054 0.000 0.740 23 K CB -2.581 29.891 32.500 -0.046 0.000 1.273 23 K HN 1.499 nan 8.250 nan 0.000 0.477 24 G N -1.419 107.352 108.800 -0.049 0.000 2.153 24 G HA2 -0.243 3.718 3.960 0.000 0.000 0.252 24 G HA3 -0.243 3.718 3.960 0.000 0.000 0.252 24 G C -0.047 174.832 174.900 -0.035 0.000 0.994 24 G CA 1.348 46.424 45.100 -0.039 0.000 0.698 24 G HN 2.223 nan 8.290 nan 0.000 0.521 25 R N -1.408 119.066 120.500 -0.044 0.000 2.744 25 R HA 0.786 5.126 4.340 0.000 0.000 0.279 25 R C -0.167 176.100 176.300 -0.055 0.000 0.977 25 R CA -1.295 54.784 56.100 -0.035 0.000 0.906 25 R CB 1.180 31.469 30.300 -0.019 0.000 1.197 25 R HN 0.225 nan 8.270 nan 0.000 0.463 26 M N 2.503 122.073 119.600 -0.050 0.000 2.180 26 M HA 0.264 4.744 4.480 0.000 0.000 0.358 26 M C -1.086 175.173 176.300 -0.069 0.000 1.233 26 M CA 0.338 55.579 55.300 -0.098 0.000 1.114 26 M CB 1.023 33.565 32.600 -0.096 0.000 1.594 26 M HN 0.762 nan 8.290 nan 0.000 0.467 27 E N 3.104 123.231 120.200 -0.121 0.000 2.343 27 E HA 0.430 4.780 4.350 0.000 0.000 0.270 27 E C -1.995 174.590 176.600 -0.024 0.000 0.895 27 E CA -0.696 55.729 56.400 0.042 0.000 0.767 27 E CB 2.372 32.161 29.700 0.150 0.000 1.248 27 E HN 0.596 nan 8.360 nan 0.000 0.440 28 Y N 0.560 120.953 120.300 0.155 0.000 2.462 28 Y HA 0.339 4.889 4.550 0.000 0.000 0.346 28 Y C -0.627 175.144 175.900 -0.214 0.000 0.976 28 Y CA -1.107 56.976 58.100 -0.029 0.000 1.044 28 Y CB 1.504 39.825 38.460 -0.232 0.000 1.230 28 Y HN 0.346 nan 8.280 nan 0.000 0.455 29 L N 4.111 125.018 121.223 -0.526 0.000 2.283 29 L HA 0.464 4.804 4.340 0.000 0.000 0.287 29 L C -1.005 175.549 176.870 -0.527 0.000 1.073 29 L CA -0.233 54.009 54.840 -0.996 0.000 0.822 29 L CB 0.106 41.270 42.059 -1.490 0.000 1.186 29 L HN 0.423 nan 8.230 nan 0.000 0.436 30 V N 5.429 125.024 119.914 -0.531 0.000 2.406 30 V HA 0.339 4.459 4.120 0.000 0.000 0.272 30 V C 0.314 175.958 176.094 -0.750 0.000 1.043 30 V CA -0.757 61.113 62.300 -0.717 0.000 0.915 30 V CB 1.079 32.221 31.823 -1.134 0.000 0.988 30 V HN 0.598 nan 8.190 nan 0.000 0.466 31 K N 5.164 125.251 120.400 -0.522 0.000 2.276 31 K HA 0.233 4.553 4.320 0.000 0.000 0.285 31 K C -1.120 175.275 176.600 -0.341 0.000 1.062 31 K CA -0.510 55.598 56.287 -0.299 0.000 0.918 31 K CB 0.382 32.802 32.500 -0.132 0.000 1.055 31 K HN 0.555 nan 8.250 nan 0.000 0.477 32 W N 3.959 125.242 121.300 -0.028 0.000 2.376 32 W HA 0.327 4.988 4.660 0.001 0.000 0.322 32 W C 0.695 177.267 176.519 0.088 0.000 1.160 32 W CA -0.732 56.584 57.345 -0.048 0.000 1.218 32 W CB 0.708 29.987 29.460 -0.301 0.000 1.205 32 W HN 0.402 nan 8.180 nan 0.000 0.559 33 K N 1.824 122.430 120.400 0.344 0.000 2.472 33 K HA 0.251 4.572 4.320 0.000 0.000 0.280 33 K C 1.128 177.962 176.600 0.391 0.000 1.028 33 K CA 1.339 57.794 56.287 0.280 0.000 1.045 33 K CB 0.038 32.672 32.500 0.222 0.000 0.902 33 K HN 0.833 nan 8.250 nan 0.000 0.478 34 G N 3.176 112.141 108.800 0.275 0.000 2.176 34 G HA2 -0.236 3.724 3.960 0.000 0.000 0.253 34 G HA3 -0.236 3.724 3.960 0.000 0.000 0.253 34 G C -0.811 174.142 174.900 0.089 0.000 0.979 34 G CA 0.157 45.367 45.100 0.182 0.000 0.641 34 G HN 0.604 nan 8.290 nan 0.000 0.530 35 W N 1.217 122.538 121.300 0.035 0.000 2.689 35 W HA 0.701 5.361 4.660 0.000 0.000 0.340 35 W C 0.897 177.449 176.519 0.056 0.000 1.060 35 W CA -0.165 57.178 57.345 -0.003 0.000 1.218 35 W CB 1.389 30.870 29.460 0.035 0.000 1.410 35 W HN 0.489 nan 8.180 nan 0.000 0.528 36 S N 0.682 116.525 115.700 0.238 0.000 2.608 36 S HA -0.013 4.457 4.470 0.000 0.000 0.261 36 S C 1.057 175.810 174.600 0.255 0.000 1.314 36 S CA -0.138 58.184 58.200 0.203 0.000 0.992 36 S CB 1.138 64.440 63.200 0.170 0.000 0.935 36 S HN 0.569 nan 8.310 nan 0.000 0.564 37 Q N 1.069 120.967 119.800 0.162 0.000 2.248 37 Q HA -0.181 4.160 4.340 0.000 0.000 0.208 37 Q C 1.967 178.052 176.000 0.142 0.000 0.984 37 Q CA 2.195 58.071 55.803 0.122 0.000 0.875 37 Q CB -0.565 28.217 28.738 0.072 0.000 0.910 37 Q HN 0.893 nan 8.270 nan 0.000 0.433 38 K N -1.419 119.091 120.400 0.183 0.000 2.152 38 K HA -0.197 4.124 4.320 0.000 0.000 0.206 38 K C 0.752 177.412 176.600 0.100 0.000 1.048 38 K CA 1.464 57.835 56.287 0.141 0.000 0.933 38 K CB -0.171 32.440 32.500 0.184 0.000 0.721 38 K HN 0.321 nan 8.250 nan 0.000 0.447 39 Y N 0.638 121.037 120.300 0.165 0.000 2.467 39 Y HA 0.289 4.840 4.550 0.000 0.000 0.250 39 Y C 0.257 176.277 175.900 0.201 0.000 1.155 39 Y CA -0.386 57.840 58.100 0.209 0.000 1.249 39 Y CB 0.684 39.387 38.460 0.404 0.000 1.146 39 Y HN -0.110 nan 8.280 nan 0.000 0.524 40 S N 0.830 116.682 115.700 0.253 0.000 2.563 40 S HA 0.190 4.660 4.470 0.000 0.000 0.284 40 S C 0.521 175.163 174.600 0.069 0.000 1.331 40 S CA 0.218 58.490 58.200 0.120 0.000 1.047 40 S CB 0.307 63.464 63.200 -0.072 0.000 0.859 40 S HN 0.398 nan 8.310 nan 0.000 0.514 41 T N -0.175 114.439 114.554 0.100 0.000 2.907 41 T HA 0.552 4.902 4.350 0.000 0.000 0.292 41 T C -1.013 173.662 174.700 -0.042 0.000 1.043 41 T CA -0.899 61.277 62.100 0.127 0.000 1.003 41 T CB 0.596 69.646 68.868 0.302 0.000 1.084 41 T HN 0.572 nan 8.240 nan 0.000 0.483 42 W N 1.632 122.976 121.300 0.073 0.000 2.311 42 W HA 0.499 5.159 4.660 0.000 0.000 0.310 42 W C 0.402 176.960 176.519 0.066 0.000 1.274 42 W CA -0.319 57.051 57.345 0.043 0.000 1.215 42 W CB 0.739 30.207 29.460 0.014 0.000 1.227 42 W HN 0.500 nan 8.180 nan 0.000 0.523 43 E N 4.940 125.309 120.200 0.282 0.000 2.222 43 E HA 0.320 4.671 4.350 0.000 0.000 0.267 43 E C -2.321 174.397 176.600 0.197 0.000 0.884 43 E CA -2.321 54.207 56.400 0.214 0.000 0.764 43 E CB 1.430 31.235 29.700 0.175 0.000 1.169 43 E HN 0.048 nan 8.360 nan 0.000 0.413 44 P HA -0.054 nan 4.420 nan 0.000 0.268 44 P C 0.762 178.147 177.300 0.141 0.000 1.208 44 P CA 0.069 63.241 63.100 0.120 0.000 0.777 44 P CB 1.150 32.900 31.700 0.083 0.000 0.875 45 E N 2.523 122.816 120.200 0.155 0.000 2.160 45 E HA -0.217 4.133 4.350 0.000 0.000 0.195 45 E C 1.346 177.999 176.600 0.089 0.000 0.991 45 E CA 1.393 57.910 56.400 0.195 0.000 0.810 45 E CB -0.065 29.770 29.700 0.225 0.000 0.742 45 E HN 0.535 nan 8.360 nan 0.000 0.466 46 E N 0.075 120.318 120.200 0.071 0.000 2.418 46 E HA -0.143 4.208 4.350 0.000 0.000 0.197 46 E C 1.071 177.700 176.600 0.047 0.000 1.026 46 E CA 0.594 57.023 56.400 0.048 0.000 0.862 46 E CB -0.464 29.260 29.700 0.041 0.000 0.799 46 E HN 0.133 nan 8.360 nan 0.000 0.518 47 N N 0.728 119.468 118.700 0.067 0.000 2.494 47 N HA 0.030 4.771 4.740 0.000 0.000 0.182 47 N C 0.127 175.672 175.510 0.059 0.000 1.076 47 N CA 0.343 53.442 53.050 0.081 0.000 0.908 47 N CB 0.105 38.666 38.487 0.123 0.000 0.967 47 N HN 0.197 nan 8.380 nan 0.000 0.449 48 I N 2.021 122.597 120.570 0.009 0.000 2.311 48 I HA 0.034 4.204 4.170 0.000 0.000 0.297 48 I C 1.362 177.457 176.117 -0.038 0.000 1.131 48 I CA 0.057 61.322 61.300 -0.058 0.000 1.289 48 I CB -0.196 37.703 38.000 -0.169 0.000 1.446 48 I HN 0.042 nan 8.210 nan 0.000 0.524 49 L N 3.174 124.392 121.223 -0.008 0.000 2.131 49 L HA 0.031 4.372 4.340 0.000 0.000 0.206 49 L C 1.019 177.880 176.870 -0.014 0.000 1.087 49 L CA 0.927 55.769 54.840 0.002 0.000 0.767 49 L CB -0.104 41.970 42.059 0.025 0.000 0.917 49 L HN 0.514 nan 8.230 nan 0.000 0.441 50 D N 0.501 120.885 120.400 -0.026 0.000 2.347 50 D HA 0.221 4.861 4.640 0.000 0.000 0.235 50 D C 0.787 177.056 176.300 -0.052 0.000 1.149 50 D CA 0.066 54.049 54.000 -0.030 0.000 0.850 50 D CB 2.014 42.801 40.800 -0.021 0.000 1.061 50 D HN 0.073 nan 8.370 nan 0.000 0.487 51 A N 4.915 127.711 122.820 -0.041 0.000 2.125 51 A HA -0.173 4.148 4.320 0.000 0.000 0.219 51 A C 2.018 179.573 177.584 -0.047 0.000 1.156 51 A CA 0.879 52.887 52.037 -0.049 0.000 0.671 51 A CB -0.157 18.825 19.000 -0.030 0.000 0.794 51 A HN 0.633 nan 8.150 nan 0.000 0.459 52 R N -0.556 119.922 120.500 -0.037 0.000 2.127 52 R HA -0.099 4.242 4.340 0.000 0.000 0.238 52 R C 1.766 178.040 176.300 -0.044 0.000 1.134 52 R CA 1.440 57.522 56.100 -0.031 0.000 0.975 52 R CB -0.528 29.760 30.300 -0.021 0.000 0.865 52 R HN 0.527 nan 8.270 nan 0.000 0.447 53 L N 0.363 121.541 121.223 -0.074 0.000 2.093 53 L HA -0.179 4.161 4.340 0.000 0.000 0.208 53 L C 2.266 179.063 176.870 -0.121 0.000 1.085 53 L CA 1.153 55.930 54.840 -0.105 0.000 0.755 53 L CB -0.353 41.609 42.059 -0.162 0.000 0.904 53 L HN 0.177 nan 8.230 nan 0.000 0.435 54 L N -0.623 120.505 121.223 -0.158 0.000 2.056 54 L HA -0.147 4.193 4.340 0.000 0.000 0.207 54 L C 2.864 179.733 176.870 -0.002 0.000 1.078 54 L CA 1.055 55.797 54.840 -0.163 0.000 0.749 54 L CB -0.698 41.255 42.059 -0.176 0.000 0.901 54 L HN 0.214 nan 8.230 nan 0.000 0.433 55 A N 0.080 122.898 122.820 -0.003 0.000 1.902 55 A HA -0.173 4.147 4.320 0.000 0.000 0.217 55 A C 2.519 180.124 177.584 0.035 0.000 1.181 55 A CA 1.770 53.820 52.037 0.022 0.000 0.623 55 A CB -0.722 18.279 19.000 0.003 0.000 0.818 55 A HN 0.391 nan 8.150 nan 0.000 0.443 56 A N -1.355 121.479 122.820 0.024 0.000 1.930 56 A HA -0.018 4.303 4.320 0.000 0.000 0.217 56 A C 2.058 179.664 177.584 0.036 0.000 1.175 56 A CA 1.462 53.509 52.037 0.016 0.000 0.627 56 A CB -0.695 18.306 19.000 0.001 0.000 0.815 56 A HN 0.685 nan 8.150 nan 0.000 0.443 57 F N 0.882 120.799 119.950 -0.056 0.000 2.134 57 F HA -0.171 4.356 4.527 0.000 0.000 0.299 57 F C 2.272 178.079 175.800 0.011 0.000 1.097 57 F CA 2.055 60.041 58.000 -0.023 0.000 1.264 57 F CB 0.040 39.019 39.000 -0.034 0.000 1.001 57 F HN 0.192 nan 8.300 nan 0.000 0.479 58 E N 0.344 120.658 120.200 0.191 0.000 2.110 58 E HA -0.240 4.111 4.350 0.000 0.000 0.193 58 E C 2.028 178.622 176.600 -0.009 0.000 0.988 58 E CA 1.248 57.711 56.400 0.106 0.000 0.804 58 E CB -0.521 29.256 29.700 0.128 0.000 0.745 58 E HN 0.436 nan 8.360 nan 0.000 0.458 59 E N 1.369 121.559 120.200 -0.017 0.000 2.209 59 E HA -0.138 4.212 4.350 0.000 0.000 0.196 59 E C 0.977 177.532 176.600 -0.075 0.000 0.993 59 E CA 0.758 57.136 56.400 -0.036 0.000 0.819 59 E CB 0.004 29.689 29.700 -0.026 0.000 0.745 59 E HN 0.271 nan 8.360 nan 0.000 0.477 60 R N 0.000 120.416 120.500 -0.139 0.000 2.786 60 R HA 0.000 4.340 4.340 0.000 0.000 0.208 60 R CA 0.000 55.995 56.100 -0.175 0.000 0.921 60 R CB 0.000 30.178 30.300 -0.204 0.000 0.687 60 R HN 0.000 nan 8.270 nan 0.000 0.535