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 1lod_1_F DATA FIRST_RESID 1 DATA SEQUENCE ETSYTLNEVV PLKEFVPEWV RIGFSATTGA EFAAHEVLSW YFHSELA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.566 176.600 -0.057 0.000 1.382 1 E CA 0.000 56.382 56.400 -0.030 0.000 0.976 1 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 2 T N 1.659 116.177 114.554 -0.061 0.000 2.744 2 T HA 0.678 5.026 4.350 -0.003 0.000 0.291 2 T C -0.411 174.165 174.700 -0.206 0.000 0.957 2 T CA -0.599 61.422 62.100 -0.133 0.000 1.002 2 T CB 0.617 69.448 68.868 -0.060 0.000 0.919 2 T HN 0.463 nan 8.240 nan 0.000 0.468 3 S N 2.545 118.023 115.700 -0.369 0.000 2.595 3 S HA 0.772 5.240 4.470 -0.003 0.000 0.281 3 S C -1.734 172.522 174.600 -0.573 0.000 1.117 3 S CA -0.952 57.067 58.200 -0.301 0.000 0.873 3 S CB 1.215 64.344 63.200 -0.118 0.000 1.108 3 S HN 0.559 nan 8.310 nan 0.000 0.477 4 Y N 0.057 120.366 120.300 0.015 0.000 2.425 4 Y HA 0.681 5.229 4.550 -0.003 0.000 0.344 4 Y C 0.362 176.273 175.900 0.018 0.000 0.969 4 Y CA -0.633 57.475 58.100 0.014 0.000 1.052 4 Y CB 2.751 41.218 38.460 0.013 0.000 1.215 4 Y HN 0.774 nan 8.280 nan 0.000 0.451 5 T N 3.943 118.580 114.554 0.138 0.000 2.893 5 T HA 0.670 5.018 4.350 -0.003 0.000 0.291 5 T C -1.760 172.992 174.700 0.086 0.000 1.028 5 T CA -0.601 61.554 62.100 0.092 0.000 0.995 5 T CB 1.742 70.641 68.868 0.052 0.000 1.051 5 T HN 0.409 nan 8.240 nan 0.000 0.470 6 L N 2.502 123.765 121.223 0.068 0.000 2.409 6 L HA 0.738 5.076 4.340 -0.003 0.000 0.262 6 L C -1.524 175.371 176.870 0.043 0.000 0.992 6 L CA -0.394 54.477 54.840 0.052 0.000 0.817 6 L CB 2.234 44.322 42.059 0.047 0.000 1.350 6 L HN 0.692 nan 8.230 nan 0.000 0.411 7 N N 1.802 120.523 118.700 0.035 0.000 2.287 7 N HA 0.705 5.444 4.740 -0.003 0.000 0.289 7 N C -1.918 173.608 175.510 0.026 0.000 1.066 7 N CA -0.588 52.481 53.050 0.031 0.000 0.841 7 N CB 1.950 40.454 38.487 0.029 0.000 1.599 7 N HN 0.567 nan 8.380 nan 0.000 0.476 8 E N 0.765 120.981 120.200 0.026 0.000 2.375 8 E HA 0.351 4.700 4.350 -0.003 0.000 0.280 8 E C -1.747 174.872 176.600 0.031 0.000 0.972 8 E CA -0.610 55.804 56.400 0.024 0.000 0.782 8 E CB 1.638 31.348 29.700 0.016 0.000 1.229 8 E HN 0.179 nan 8.360 nan 0.000 0.439 9 V N 3.655 123.590 119.914 0.035 0.000 2.405 9 V HA 0.341 4.460 4.120 -0.003 0.000 0.264 9 V C -0.455 175.680 176.094 0.067 0.000 1.048 9 V CA -0.345 61.983 62.300 0.046 0.000 0.966 9 V CB 0.949 32.798 31.823 0.043 0.000 1.015 9 V HN 0.490 nan 8.190 nan 0.000 0.477 10 V N 8.190 128.154 119.914 0.083 0.000 2.349 10 V HA 0.345 4.463 4.120 -0.003 0.000 0.284 10 V C -2.201 174.003 176.094 0.183 0.000 1.014 10 V CA -1.551 60.832 62.300 0.137 0.000 0.826 10 V CB 1.852 33.724 31.823 0.082 0.000 1.009 10 V HN 0.798 nan 8.190 nan 0.000 0.431 11 P HA 0.191 nan 4.420 nan 0.000 0.252 11 P C 0.888 178.241 177.300 0.088 0.000 1.727 11 P CA -0.348 62.809 63.100 0.094 0.000 1.134 11 P CB 0.606 32.314 31.700 0.012 0.000 1.876 12 L N 2.631 123.932 121.223 0.130 0.000 2.103 12 L HA -0.230 4.108 4.340 -0.003 0.000 0.215 12 L C 2.245 179.136 176.870 0.035 0.000 1.080 12 L CA 1.914 56.842 54.840 0.147 0.000 0.764 12 L CB -0.832 41.279 42.059 0.087 0.000 0.890 12 L HN 0.267 nan 8.230 nan 0.000 0.435 13 K N -0.868 119.503 120.400 -0.049 0.000 2.360 13 K HA -0.173 4.146 4.320 -0.003 0.000 0.201 13 K C 1.423 177.913 176.600 -0.182 0.000 1.046 13 K CA 1.246 57.477 56.287 -0.093 0.000 0.945 13 K CB 0.055 32.504 32.500 -0.085 0.000 0.750 13 K HN 0.324 nan 8.250 nan 0.000 0.464 14 E N -0.359 119.614 120.200 -0.377 0.000 2.299 14 E HA -0.058 4.290 4.350 -0.003 0.000 0.193 14 E C 1.069 177.248 176.600 -0.702 0.000 0.998 14 E CA 0.725 56.740 56.400 -0.642 0.000 0.851 14 E CB 0.066 29.129 29.700 -1.061 0.000 0.795 14 E HN 0.415 nan 8.360 nan 0.000 0.492 15 F N -0.622 119.326 119.950 -0.003 0.000 2.711 15 F HA 0.213 4.739 4.527 -0.002 0.000 0.296 15 F C 0.872 176.672 175.800 -0.000 0.000 1.096 15 F CA -0.198 57.801 58.000 -0.001 0.000 1.280 15 F CB 0.619 39.618 39.000 -0.000 0.000 1.060 15 F HN -0.280 nan 8.300 nan 0.000 0.608 16 V N 1.292 121.292 119.914 0.143 0.000 2.864 16 V HA 0.501 4.620 4.120 -0.003 0.000 0.314 16 V C -1.979 174.143 176.094 0.046 0.000 1.073 16 V CA -2.147 60.210 62.300 0.095 0.000 0.956 16 V CB 2.190 34.073 31.823 0.100 0.000 1.023 16 V HN -0.146 nan 8.190 nan 0.000 0.435 17 P HA 0.227 nan 4.420 nan 0.000 0.271 17 P C 0.489 177.803 177.300 0.023 0.000 1.244 17 P CA -0.142 62.986 63.100 0.047 0.000 0.793 17 P CB 0.568 32.313 31.700 0.075 0.000 0.984 18 E N -0.729 119.481 120.200 0.018 0.000 2.110 18 E HA -0.135 4.213 4.350 -0.003 0.000 0.193 18 E C -0.162 176.312 176.600 -0.211 0.000 0.988 18 E CA 1.232 57.574 56.400 -0.095 0.000 0.804 18 E CB -0.099 29.555 29.700 -0.077 0.000 0.745 18 E HN 0.448 nan 8.360 nan 0.000 0.458 19 W N 0.457 121.754 121.300 -0.006 0.000 2.573 19 W HA 0.409 5.070 4.660 0.001 0.000 0.326 19 W C -0.424 176.086 176.519 -0.014 0.000 1.049 19 W CA -0.801 56.538 57.345 -0.011 0.000 1.220 19 W CB 1.408 30.859 29.460 -0.014 0.000 1.373 19 W HN -0.248 nan 8.180 nan 0.000 0.507 20 V N 0.195 120.216 119.914 0.179 0.000 3.159 20 V HA 0.682 4.801 4.120 -0.003 0.000 0.308 20 V C -0.706 175.423 176.094 0.060 0.000 1.190 20 V CA -1.735 60.617 62.300 0.086 0.000 1.037 20 V CB 2.131 33.971 31.823 0.028 0.000 1.060 20 V HN 0.584 nan 8.190 nan 0.000 0.437 21 R N 1.131 121.640 120.500 0.015 0.000 2.778 21 R HA 0.811 5.149 4.340 -0.003 0.000 0.277 21 R C -0.917 175.343 176.300 -0.066 0.000 0.977 21 R CA -0.659 55.425 56.100 -0.027 0.000 0.950 21 R CB 2.195 32.487 30.300 -0.013 0.000 1.165 21 R HN 0.968 nan 8.270 nan 0.000 0.474 22 I N -2.230 118.270 120.570 -0.116 0.000 2.846 22 I HA 0.927 5.095 4.170 -0.003 0.000 0.307 22 I C -0.052 176.004 176.117 -0.102 0.000 1.053 22 I CA -0.695 60.522 61.300 -0.139 0.000 1.050 22 I CB 2.552 40.401 38.000 -0.251 0.000 1.239 22 I HN 0.699 nan 8.210 nan 0.000 0.439 23 G N 2.339 111.000 108.800 -0.233 0.000 2.341 23 G HA2 0.502 4.461 3.960 -0.003 0.000 0.299 23 G HA3 0.502 4.461 3.960 -0.003 0.000 0.299 23 G C -2.063 172.414 174.900 -0.705 0.000 1.274 23 G CA -0.740 44.112 45.100 -0.414 0.000 0.853 23 G HN 0.536 nan 8.290 nan 0.000 0.493 24 F N -0.053 119.759 119.950 -0.229 0.000 2.579 24 F HA 0.862 5.388 4.527 -0.002 0.000 0.324 24 F C 0.533 176.245 175.800 -0.147 0.000 1.058 24 F CA -0.870 56.993 58.000 -0.228 0.000 0.944 24 F CB 2.606 41.421 39.000 -0.308 0.000 1.245 24 F HN 0.482 nan 8.300 nan 0.000 0.477 25 S N 0.661 116.408 115.700 0.079 0.000 2.541 25 S HA 0.920 5.389 4.470 -0.003 0.000 0.280 25 S C -1.395 173.163 174.600 -0.070 0.000 1.112 25 S CA -0.381 57.816 58.200 -0.005 0.000 0.925 25 S CB 1.403 64.587 63.200 -0.025 0.000 1.067 25 S HN 0.959 nan 8.310 nan 0.000 0.479 26 A N 2.179 124.923 122.820 -0.127 0.000 2.515 26 A HA 0.894 5.213 4.320 -0.003 0.000 0.298 26 A C -0.496 176.952 177.584 -0.226 0.000 1.059 26 A CA -0.659 51.203 52.037 -0.291 0.000 0.698 26 A CB 1.614 20.338 19.000 -0.459 0.000 1.289 26 A HN 1.004 nan 8.150 nan 0.000 0.404 27 T N -1.167 113.241 114.554 -0.243 0.000 2.896 27 T HA 0.859 5.207 4.350 -0.003 0.000 0.297 27 T C -0.136 174.566 174.700 0.002 0.000 1.108 27 T CA -0.055 61.992 62.100 -0.088 0.000 1.004 27 T CB 1.524 70.363 68.868 -0.047 0.000 1.159 27 T HN 1.545 nan 8.240 nan 0.000 0.499 28 T N -1.561 113.034 114.554 0.068 0.000 2.926 28 T HA 0.909 5.257 4.350 -0.003 0.000 0.289 28 T C 0.476 175.233 174.700 0.096 0.000 1.054 28 T CA -0.202 61.980 62.100 0.136 0.000 1.015 28 T CB 1.684 70.673 68.868 0.202 0.000 1.167 28 T HN 1.129 nan 8.240 nan 0.000 0.526 29 G N -0.418 108.449 108.800 0.112 0.000 3.420 29 G HA2 0.556 4.514 3.960 -0.003 0.000 0.183 29 G HA3 0.556 4.514 3.960 -0.003 0.000 0.183 29 G C 1.210 176.175 174.900 0.108 0.000 1.315 29 G CA 0.137 45.285 45.100 0.079 0.000 0.958 29 G HN 0.984 nan 8.290 nan 0.000 0.745 30 A N -0.280 122.589 122.820 0.082 0.000 1.902 30 A HA 0.236 4.554 4.320 -0.003 0.000 0.217 30 A C 1.111 178.770 177.584 0.126 0.000 1.181 30 A CA 1.395 53.485 52.037 0.088 0.000 0.623 30 A CB -0.377 18.650 19.000 0.045 0.000 0.818 30 A HN 0.485 nan 8.150 nan 0.000 0.443 31 E N -1.747 118.497 120.200 0.072 0.000 2.232 31 E HA 0.592 4.941 4.350 -0.003 0.000 0.264 31 E C -1.099 175.558 176.600 0.094 0.000 0.973 31 E CA -0.697 55.683 56.400 -0.033 0.000 0.849 31 E CB 1.474 31.096 29.700 -0.131 0.000 1.198 31 E HN 0.444 nan 8.360 nan 0.000 0.407 32 F N -1.261 118.695 119.950 0.010 0.000 2.662 32 F HA 0.871 5.397 4.527 -0.003 0.000 0.312 32 F C -1.274 174.514 175.800 -0.019 0.000 1.113 32 F CA -1.108 56.903 58.000 0.018 0.000 0.951 32 F CB 1.258 40.267 39.000 0.015 0.000 1.344 32 F HN 0.492 nan 8.300 nan 0.000 0.462 33 A N 0.837 123.791 122.820 0.223 0.000 2.605 33 A HA 0.846 5.164 4.320 -0.003 0.000 0.294 33 A C -1.445 176.081 177.584 -0.097 0.000 1.062 33 A CA -0.507 51.511 52.037 -0.031 0.000 0.682 33 A CB 0.854 19.689 19.000 -0.275 0.000 1.278 33 A HN 1.892 nan 8.150 nan 0.000 0.410 34 A N 1.428 124.182 122.820 -0.109 0.000 2.340 34 A HA 0.679 4.997 4.320 -0.003 0.000 0.268 34 A C -0.355 177.112 177.584 -0.195 0.000 1.100 34 A CA -0.160 51.839 52.037 -0.063 0.000 0.803 34 A CB 0.164 19.149 19.000 -0.025 0.000 1.043 34 A HN 0.790 nan 8.150 nan 0.000 0.488 35 H N 1.597 120.656 119.070 -0.018 0.000 2.823 35 H HA 0.395 4.949 4.556 -0.003 0.000 0.332 35 H C -1.012 174.271 175.328 -0.075 0.000 0.980 35 H CA -0.283 55.736 56.048 -0.048 0.000 1.286 35 H CB 1.420 31.154 29.762 -0.047 0.000 1.541 35 H HN 0.822 nan 8.280 nan 0.000 0.521 36 E N 1.921 122.120 120.200 -0.003 0.000 2.367 36 E HA 0.495 4.843 4.350 -0.003 0.000 0.273 36 E C -0.916 175.606 176.600 -0.130 0.000 0.903 36 E CA -1.037 55.329 56.400 -0.056 0.000 0.764 36 E CB 3.458 33.136 29.700 -0.037 0.000 1.252 36 E HN 0.117 nan 8.360 nan 0.000 0.446 37 V N 2.542 122.346 119.914 -0.183 0.000 2.604 37 V HA 0.191 4.309 4.120 -0.003 0.000 0.305 37 V C -0.111 175.920 176.094 -0.105 0.000 1.043 37 V CA -0.475 61.671 62.300 -0.257 0.000 0.888 37 V CB 1.607 33.105 31.823 -0.542 0.000 0.995 37 V HN 0.605 nan 8.190 nan 0.000 0.429 38 L N 2.808 124.000 121.223 -0.052 0.000 2.575 38 L HA 0.364 4.703 4.340 -0.003 0.000 0.228 38 L C 0.781 177.691 176.870 0.067 0.000 1.075 38 L CA 0.701 55.547 54.840 0.011 0.000 0.867 38 L CB 0.416 42.481 42.059 0.010 0.000 1.097 38 L HN 0.853 nan 8.230 nan 0.000 0.485 39 S N -2.752 113.011 115.700 0.105 0.000 2.565 39 S HA 0.603 5.071 4.470 -0.003 0.000 0.269 39 S C -2.015 172.794 174.600 0.348 0.000 1.153 39 S CA -0.721 57.598 58.200 0.200 0.000 0.835 39 S CB 2.046 65.344 63.200 0.163 0.000 1.122 39 S HN 0.063 nan 8.310 nan 0.000 0.462 40 W N 1.956 123.367 121.300 0.185 0.000 3.439 40 W HA 0.680 5.339 4.660 -0.002 0.000 0.323 40 W C -2.574 174.118 176.519 0.288 0.000 1.174 40 W CA -1.370 56.131 57.345 0.259 0.000 1.224 40 W CB 1.356 31.000 29.460 0.306 0.000 1.348 40 W HN 0.886 nan 8.180 nan 0.000 0.498 41 Y N 7.042 127.527 120.300 0.307 0.000 2.477 41 Y HA 0.758 5.306 4.550 -0.004 0.000 0.347 41 Y C -2.182 173.783 175.900 0.108 0.000 0.981 41 Y CA -1.963 56.196 58.100 0.099 0.000 1.033 41 Y CB 1.675 40.209 38.460 0.123 0.000 1.245 41 Y HN 0.292 nan 8.280 nan 0.000 0.455 42 F N 5.986 125.266 119.950 -1.117 0.000 2.608 42 F HA 0.514 5.039 4.527 -0.003 0.000 0.309 42 F C -1.960 173.410 175.800 -0.716 0.000 1.103 42 F CA -0.422 57.090 58.000 -0.813 0.000 0.954 42 F CB 1.556 40.222 39.000 -0.557 0.000 1.267 42 F HN 0.739 nan 8.300 nan 0.000 0.444 43 H N 3.561 121.794 119.070 -1.394 0.000 3.017 43 H HA 0.526 5.079 4.556 -0.005 0.000 0.340 43 H C -1.819 172.961 175.328 -0.914 0.000 1.014 43 H CA -0.329 55.233 56.048 -0.811 0.000 1.341 43 H CB 1.954 31.499 29.762 -0.362 0.000 1.739 43 H HN 0.774 nan 8.280 nan 0.000 0.506 44 S N 3.453 118.478 115.700 -1.125 0.000 2.600 44 S HA 0.516 4.984 4.470 -0.003 0.000 0.300 44 S C -0.517 173.723 174.600 -0.600 0.000 1.087 44 S CA -0.976 56.813 58.200 -0.683 0.000 0.965 44 S CB 3.006 66.073 63.200 -0.223 0.000 1.089 44 S HN 0.759 nan 8.310 nan 0.000 0.496 45 E N 0.691 120.698 120.200 -0.322 0.000 2.294 45 E HA 0.494 4.843 4.350 -0.003 0.000 0.272 45 E C -2.130 174.402 176.600 -0.113 0.000 0.896 45 E CA -0.729 55.563 56.400 -0.180 0.000 0.802 45 E CB 1.356 31.008 29.700 -0.081 0.000 1.267 45 E HN 0.597 nan 8.360 nan 0.000 0.406 46 L N 4.483 125.646 121.223 -0.099 0.000 2.294 46 L HA 0.740 5.079 4.340 -0.003 0.000 0.283 46 L C -0.027 176.808 176.870 -0.060 0.000 1.015 46 L CA -0.196 54.590 54.840 -0.089 0.000 0.831 46 L CB 0.888 42.871 42.059 -0.127 0.000 1.217 46 L HN 0.749 nan 8.230 nan 0.000 0.420 47 A N 0.000 122.793 122.820 -0.045 0.000 0.000 47 A HA 0.000 4.318 4.320 -0.003 0.000 0.000 47 A CA 0.000 52.020 52.037 -0.029 0.000 0.000 47 A CB 0.000 18.985 19.000 -0.025 0.000 0.000 47 A HN 0.000 nan 8.150 nan 0.000 0.000