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 1pxe_1_A DATA FIRST_RESID 16 DATA SEQUENCE RESKCPTPGC DGTGHVTGLY PHHRSLSGCP HKDRVPPEIL AMHENVLK 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 16 R HA 0.000 4.353 4.340 0.022 0.000 0.208 16 R C 0.000 176.313 176.300 0.022 0.000 0.893 16 R CA 0.000 56.114 56.100 0.023 0.000 0.921 16 R CB 0.000 30.313 30.300 0.021 0.000 0.687 17 E N 0.266 120.479 120.200 0.021 0.000 2.487 17 E HA -0.194 4.167 4.350 0.018 0.000 0.295 17 E C -1.600 175.013 176.600 0.021 0.000 1.284 17 E CA 0.488 56.900 56.400 0.020 0.000 1.097 17 E CB -0.688 29.023 29.700 0.018 0.000 1.865 17 E HN 0.455 8.828 8.360 0.021 0.000 0.596 18 S N 2.800 118.513 115.700 0.021 0.000 2.645 18 S HA 0.074 4.557 4.470 0.021 0.000 0.266 18 S C -1.634 172.982 174.600 0.027 0.000 1.258 18 S CA 0.129 58.342 58.200 0.022 0.000 0.990 18 S CB 1.189 64.401 63.200 0.020 0.000 0.967 18 S HN -0.126 8.197 8.310 0.021 0.000 0.556 19 K N -0.830 119.588 120.400 0.030 0.000 2.261 19 K HA 0.253 4.598 4.320 0.040 0.000 0.242 19 K C -0.829 175.799 176.600 0.047 0.000 1.083 19 K CA -1.974 54.336 56.287 0.038 0.000 0.880 19 K CB 1.302 33.822 32.500 0.034 0.000 1.353 19 K HN -0.075 8.192 8.250 0.028 0.000 0.486 20 C N -0.434 118.912 119.300 0.077 0.000 2.533 20 C HA 0.239 4.744 4.460 0.075 0.000 0.272 20 C C -1.706 173.335 174.990 0.085 0.000 1.371 20 C CA -0.602 58.479 59.018 0.105 0.000 1.758 20 C CB -1.447 26.427 27.740 0.224 0.000 1.972 20 C HN 0.261 8.503 8.230 0.087 0.040 0.522 21 P HA -0.129 4.309 4.420 0.029 0.000 0.245 21 P C -1.026 176.283 177.300 0.016 0.000 1.347 21 P CA 0.356 63.471 63.100 0.025 0.000 1.314 21 P CB -1.715 29.984 31.700 -0.001 0.000 1.679 22 T N 5.895 120.461 114.554 0.021 0.000 2.881 22 T HA 0.238 4.592 4.350 0.006 0.000 0.278 22 T C -0.522 174.173 174.700 -0.009 0.000 0.982 22 T CA -2.970 59.133 62.100 0.007 0.000 0.989 22 T CB 0.010 68.884 68.868 0.010 0.000 1.058 22 T HN -0.142 8.098 8.240 0.039 0.023 0.529 23 P HA -0.184 4.225 4.420 -0.018 0.000 0.219 23 P C -0.257 177.025 177.300 -0.029 0.000 1.145 23 P CA 1.788 64.876 63.100 -0.019 0.000 0.813 23 P CB 0.036 31.726 31.700 -0.016 0.000 0.771 24 G N -3.848 104.931 108.800 -0.034 0.000 2.763 24 G HA2 -0.090 3.836 3.960 -0.056 0.000 0.205 24 G HA3 -0.090 3.928 3.960 -0.058 -0.093 0.205 24 G C -0.902 173.947 174.900 -0.086 0.000 1.137 24 G CA -0.216 44.850 45.100 -0.057 0.000 0.839 24 G HN -0.114 8.070 8.290 -0.026 0.091 0.596 25 C N -0.283 118.972 119.300 -0.074 0.000 2.746 25 C HA -0.217 4.012 4.460 -0.256 0.078 0.403 25 C C 0.196 175.157 174.990 -0.048 0.000 1.270 25 C CA 1.123 60.092 59.018 -0.082 0.000 1.978 25 C CB 0.213 28.003 27.740 0.083 0.000 2.724 25 C HN -0.341 7.862 8.230 -0.045 0.000 0.678 26 D N 3.517 123.906 120.400 -0.018 0.000 2.431 26 D HA 0.060 4.671 4.640 -0.049 0.000 0.235 26 D C 0.929 177.190 176.300 -0.066 0.000 0.980 26 D CA 0.064 54.049 54.000 -0.025 0.000 0.912 26 D CB 1.136 41.930 40.800 -0.010 0.000 1.056 26 D HN 0.372 8.750 8.370 0.013 0.000 0.494 27 G N -0.144 108.613 108.800 -0.071 0.000 2.325 27 G HA2 -0.312 2.946 3.960 -1.170 0.000 0.248 27 G HA3 -0.312 3.434 3.960 -0.356 0.000 0.248 27 G C -1.683 172.984 174.900 -0.389 0.000 1.108 27 G CA 0.363 45.184 45.100 -0.465 0.000 0.881 27 G HN -0.482 7.915 8.290 0.178 0.000 0.494 28 T N -0.169 114.285 114.554 -0.167 0.000 3.335 28 T HA 0.118 4.422 4.350 -0.076 0.000 0.321 28 T C -0.864 173.958 174.700 0.203 0.000 0.960 28 T CA -0.022 62.032 62.100 -0.076 0.000 1.034 28 T CB 1.486 70.188 68.868 -0.277 0.000 1.040 28 T HN -0.605 7.647 8.240 0.021 0.000 0.454 29 G N 5.273 114.274 108.800 0.335 0.000 2.155 29 G HA2 -0.311 3.811 3.960 0.270 0.000 0.135 29 G HA3 -0.311 3.757 3.960 0.180 0.000 0.135 29 G C -1.095 173.966 174.900 0.268 0.000 1.023 29 G CA -0.331 44.927 45.100 0.263 0.000 0.688 29 G HN 0.042 8.601 8.290 0.448 0.000 0.499 30 H N -2.262 116.961 119.070 0.254 0.000 2.263 30 H HA -0.408 4.316 4.556 0.196 -0.050 0.386 30 H C 0.450 175.668 175.328 -0.184 0.000 2.386 30 H CA 1.841 57.923 56.048 0.057 0.000 1.248 30 H CB 0.548 30.246 29.762 -0.107 0.000 1.452 30 H HN -0.549 8.048 8.280 0.529 0.000 0.425 31 V N -1.901 117.777 119.914 -0.393 0.000 2.469 31 V HA -0.217 3.919 4.120 -0.366 -0.236 0.251 31 V C 0.871 176.917 176.094 -0.080 0.000 1.064 31 V CA 2.790 64.910 62.300 -0.300 0.000 1.066 31 V CB 0.865 32.495 31.823 -0.322 0.000 0.667 31 V HN 0.336 8.022 8.190 -0.836 0.002 0.461 32 T N -4.626 109.978 114.554 0.083 0.000 3.111 32 T HA 0.028 4.415 4.350 0.062 0.000 0.284 32 T C 0.705 175.503 174.700 0.165 0.000 0.983 32 T CA -0.994 61.187 62.100 0.134 0.000 0.900 32 T CB 0.336 69.326 68.868 0.203 0.000 1.132 32 T HN -0.341 7.975 8.240 0.160 0.020 0.531 33 G N 1.359 110.279 108.800 0.199 0.000 2.166 33 G HA2 -0.317 3.760 3.960 0.213 0.000 0.260 33 G HA3 -0.317 3.721 3.960 0.131 0.000 0.260 33 G C -0.396 174.620 174.900 0.193 0.000 0.986 33 G CA 1.456 46.669 45.100 0.189 0.000 0.683 33 G HN -0.304 7.983 8.290 0.200 0.123 0.527 34 L N -3.895 117.501 121.223 0.287 0.000 2.640 34 L HA 0.068 4.429 4.340 0.034 0.000 0.230 34 L C -0.721 176.111 176.870 -0.063 0.000 1.123 34 L CA 0.074 54.968 54.840 0.091 0.000 0.900 34 L CB 0.067 42.128 42.059 0.004 0.000 1.146 34 L HN -0.655 7.796 8.230 0.465 0.058 0.484 35 Y N -2.625 117.619 120.300 -0.093 0.000 2.587 35 Y HA 0.403 4.816 4.550 -0.229 0.000 0.337 35 Y C -1.275 174.525 175.900 -0.168 0.000 1.065 35 Y CA -4.171 53.787 58.100 -0.235 0.000 1.126 35 Y CB -0.156 37.879 38.460 -0.710 0.000 1.279 35 Y HN -0.692 7.819 8.280 0.508 0.074 0.489 36 P HA 0.063 4.204 4.420 -0.465 0.000 0.249 36 P C -1.562 175.418 177.300 -0.534 0.000 1.686 36 P CA -0.118 62.754 63.100 -0.379 0.000 0.873 36 P CB -1.897 29.629 31.700 -0.290 0.000 1.828 37 H N -2.545 116.620 119.070 0.159 0.000 3.254 37 H HA -0.351 4.483 4.556 0.178 -0.171 0.151 37 H C -1.389 174.126 175.328 0.311 0.000 1.029 37 H CA 0.657 56.796 56.048 0.152 0.000 1.013 37 H CB -1.098 28.672 29.762 0.013 0.000 1.923 37 H HN 0.307 8.556 8.280 0.152 0.122 0.283 38 H N -3.520 115.749 119.070 0.332 0.000 2.885 38 H HA 0.189 4.975 4.556 0.384 0.000 0.254 38 H C -0.068 175.334 175.328 0.124 0.000 1.185 38 H CA -1.539 54.645 56.048 0.226 0.000 1.029 38 H CB 0.708 30.417 29.762 -0.088 0.000 1.743 38 H HN 0.261 8.451 8.280 -0.150 0.000 0.632 39 R N -1.077 119.445 120.500 0.036 0.000 3.022 39 R HA -0.304 3.988 4.340 -0.080 0.000 0.194 39 R C -0.066 176.283 176.300 0.082 0.000 0.903 39 R CA 1.927 58.033 56.100 0.011 0.000 0.783 39 R CB -0.453 29.870 30.300 0.038 0.000 1.135 39 R HN 0.272 8.594 8.270 0.086 0.000 0.572 40 S N -5.578 110.225 115.700 0.171 0.000 2.762 40 S HA 0.063 4.712 4.470 0.109 -0.113 0.217 40 S C -0.406 174.244 174.600 0.084 0.000 0.752 40 S CA -0.431 57.841 58.200 0.120 0.000 1.029 40 S CB 0.315 63.562 63.200 0.079 0.000 1.502 40 S HN -0.290 8.117 8.310 0.272 0.067 0.510 41 L N -4.114 117.159 121.223 0.084 0.000 2.590 41 L HA -0.381 3.845 4.340 -0.191 0.000 0.437 41 L C 0.761 177.500 176.870 -0.218 0.000 0.699 41 L CA 2.578 57.355 54.840 -0.106 0.000 3.223 41 L CB -1.990 40.032 42.059 -0.062 0.000 0.615 41 L HN 0.213 8.612 8.230 0.283 0.000 0.771 42 S N 1.372 116.969 115.700 -0.172 0.000 2.434 42 S HA -0.299 4.087 4.470 -0.139 0.000 0.243 42 S C 0.771 175.049 174.600 -0.536 0.000 1.045 42 S CA 2.616 60.697 58.200 -0.198 0.000 1.019 42 S CB -0.263 62.922 63.200 -0.025 0.000 0.811 42 S HN 0.114 8.257 8.310 -0.098 0.108 0.485 43 G N -0.788 107.421 108.800 -0.985 0.000 2.446 43 G HA2 -0.050 3.133 3.960 -1.295 0.000 0.202 43 G HA3 -0.050 2.048 3.960 -3.124 -0.013 0.202 43 G C -1.725 172.574 174.900 -1.001 0.000 1.842 43 G CA -0.794 43.333 45.100 -1.621 0.000 0.703 43 G HN -0.642 7.133 8.290 -0.711 0.087 0.731 44 C N 1.088 119.568 119.300 -1.366 0.000 1.556 44 C HA -0.212 3.048 4.460 -2.000 0.000 0.201 44 C C -1.116 173.451 174.990 -0.704 0.000 0.828 44 C CA -0.864 57.302 59.018 -1.419 0.000 3.344 44 C CB -0.963 26.162 27.740 -1.025 0.000 1.888 44 C HN -0.186 7.167 8.230 -1.462 0.000 0.210 45 P HA 0.285 4.664 4.420 -0.286 -0.130 0.263 45 P C -1.396 175.692 177.300 -0.354 0.000 1.448 45 P CA 0.634 63.480 63.100 -0.423 0.000 0.983 45 P CB -0.293 31.225 31.700 -0.302 0.000 1.481 46 H N -0.714 118.313 119.070 -0.071 0.000 2.279 46 H HA 0.035 4.582 4.556 -0.016 0.000 0.327 46 H C 0.244 175.544 175.328 -0.046 0.000 1.122 46 H CA 0.411 56.437 56.048 -0.037 0.000 1.618 46 H CB 1.072 30.823 29.762 -0.018 0.000 1.495 46 H HN -0.538 7.336 8.280 -0.514 0.097 0.592 47 K N -0.607 119.847 120.400 0.090 0.000 3.549 47 K HA -0.278 4.047 4.320 0.010 0.000 0.275 47 K C -1.595 175.020 176.600 0.024 0.000 1.060 47 K CA 0.244 56.544 56.287 0.021 0.000 0.812 47 K CB -1.528 30.964 32.500 -0.014 0.000 1.374 47 K HN 0.145 8.478 8.250 0.137 0.000 0.455 48 D N 0.328 120.746 120.400 0.030 0.000 2.538 48 D HA 0.003 4.650 4.640 0.013 0.000 0.241 48 D C -1.483 174.820 176.300 0.004 0.000 1.297 48 D CA -0.157 53.853 54.000 0.016 0.000 0.804 48 D CB 0.371 41.183 40.800 0.020 0.000 1.122 48 D HN -0.082 8.361 8.370 0.039 -0.050 0.519 49 R N -1.743 118.759 120.500 0.003 0.000 2.532 49 R HA -0.324 4.014 4.340 -0.003 0.000 0.317 49 R C -1.963 174.332 176.300 -0.007 0.000 1.026 49 R CA 1.639 57.737 56.100 -0.003 0.000 0.846 49 R CB -1.459 28.839 30.300 -0.004 0.000 2.375 49 R HN -0.346 7.929 8.270 0.008 0.000 0.497 50 V N -0.777 119.130 119.914 -0.011 0.000 0.737 50 V HA -0.128 3.984 4.120 -0.014 0.000 0.092 50 V C -2.082 173.997 176.094 -0.026 0.000 1.017 50 V CA 0.021 62.311 62.300 -0.016 0.000 3.144 50 V CB -1.633 30.181 31.823 -0.015 0.000 0.323 50 V HN -0.090 8.094 8.190 -0.010 0.000 0.292 51 P HA 0.170 4.564 4.420 -0.043 0.000 0.317 51 P C -1.958 175.296 177.300 -0.076 0.000 1.427 51 P CA 0.170 63.242 63.100 -0.047 0.000 0.820 51 P CB -1.645 30.028 31.700 -0.046 0.000 1.894 52 P HA -0.095 4.338 4.420 -0.163 -0.111 0.252 52 P C -1.583 175.524 177.300 -0.323 0.000 1.635 52 P CA 0.714 63.701 63.100 -0.189 0.000 1.206 52 P CB -1.287 30.303 31.700 -0.184 0.000 1.911 53 E N -0.106 119.972 120.200 -0.204 0.000 3.812 53 E HA 0.095 4.273 4.350 -0.286 0.000 0.195 53 E C -1.269 175.410 176.600 0.131 0.000 1.229 53 E CA -0.194 56.163 56.400 -0.071 0.000 0.844 53 E CB 2.194 31.914 29.700 0.033 0.000 3.096 53 E HN 0.077 8.344 8.360 -0.115 0.025 0.617 54 I N -3.885 116.731 120.570 0.076 0.000 4.442 54 I HA 0.375 4.596 4.170 0.085 0.000 0.331 54 I C 0.951 177.081 176.117 0.021 0.000 1.364 54 I CA -0.484 60.846 61.300 0.051 0.000 1.207 54 I CB 1.174 39.170 38.000 -0.005 0.000 1.298 54 I HN -0.421 7.816 8.210 0.045 0.000 0.463 55 L N 2.158 123.388 121.223 0.012 0.000 2.580 55 L HA -0.462 3.878 4.340 -0.001 0.000 0.219 55 L C -0.683 176.189 176.870 0.003 0.000 1.121 55 L CA 2.769 57.610 54.840 0.002 0.000 0.797 55 L CB -0.067 41.990 42.059 -0.003 0.000 0.892 55 L HN 0.142 8.378 8.230 0.011 0.000 0.445 56 A N -6.329 116.495 122.820 0.007 0.000 2.628 56 A HA 0.090 4.296 4.320 0.005 0.118 0.267 56 A C -0.150 177.439 177.584 0.008 0.000 1.159 56 A CA -0.712 51.329 52.037 0.007 0.000 0.972 56 A CB 0.532 19.538 19.000 0.010 0.000 1.211 56 A HN -0.406 7.388 8.150 0.012 0.364 0.576 57 M N -0.510 119.093 119.600 0.006 0.000 1.679 57 M HA -0.329 4.157 4.480 0.010 0.000 0.105 57 M C 0.786 177.090 176.300 0.008 0.000 1.090 57 M CA 1.421 56.724 55.300 0.004 0.000 0.462 57 M CB 0.387 32.983 32.600 -0.007 0.000 0.780 57 M HN -0.271 7.932 8.290 0.005 0.090 0.222 58 H N -1.888 117.180 119.070 -0.003 0.000 2.431 58 H HA -0.010 4.545 4.556 -0.002 0.000 0.295 58 H C 0.107 175.432 175.328 -0.005 0.000 1.038 58 H CA 1.930 57.975 56.048 -0.003 0.000 1.360 58 H CB 1.026 30.787 29.762 -0.003 0.000 1.433 58 H HN 0.173 8.463 8.280 0.016 0.000 0.536 59 E N -2.759 117.449 120.200 0.014 0.000 2.367 59 E HA 0.076 4.426 4.350 -0.000 0.000 0.204 59 E C -0.951 175.647 176.600 -0.004 0.000 0.840 59 E CA 0.371 56.772 56.400 0.001 0.000 1.051 59 E CB 1.758 31.457 29.700 -0.000 0.000 1.051 59 E HN 0.002 8.375 8.360 0.022 0.000 0.509 60 N N -0.827 117.870 118.700 -0.006 0.000 2.524 60 N HA 0.201 4.936 4.740 -0.008 0.000 0.261 60 N C -1.070 174.434 175.510 -0.009 0.000 0.998 60 N CA -0.829 52.216 53.050 -0.009 0.000 0.915 60 N CB 1.871 40.351 38.487 -0.011 0.000 1.187 60 N HN -0.483 7.738 8.380 -0.005 0.156 0.507 61 V N -0.578 119.331 119.914 -0.008 0.000 2.834 61 V HA 0.175 4.291 4.120 -0.007 0.000 0.301 61 V C 0.992 177.081 176.094 -0.009 0.000 1.066 61 V CA -0.808 61.488 62.300 -0.008 0.000 1.052 61 V CB 1.186 33.005 31.823 -0.006 0.000 1.021 61 V HN -0.447 7.739 8.190 -0.008 0.000 0.480 62 L N -0.030 121.188 121.223 -0.008 0.000 5.147 62 L HA -0.405 4.015 4.340 -0.005 -0.084 0.401 62 L C -1.331 175.531 176.870 -0.012 0.000 0.896 62 L CA 2.529 57.364 54.840 -0.008 0.000 2.095 62 L CB -0.432 41.623 42.059 -0.007 0.000 1.071 62 L HN 0.657 8.883 8.230 -0.006 0.000 0.628 63 K N 0.000 120.391 120.400 -0.015 0.000 2.780 63 K HA 0.000 4.307 4.320 -0.022 0.000 0.191 63 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 63 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 63 K HN 0.000 8.030 8.250 -0.013 0.212 0.543