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 1loe_1_D 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 0.000 176.573 176.600 -0.045 0.000 1.382 1 E CA 0.000 56.384 56.400 -0.027 0.000 0.976 1 E CB 0.000 29.677 29.700 -0.039 0.000 0.812 2 T N 1.578 116.101 114.554 -0.051 0.000 2.867 2 T HA 0.352 4.702 4.350 -0.000 0.000 0.297 2 T C -0.365 174.247 174.700 -0.146 0.000 0.989 2 T CA 0.679 62.700 62.100 -0.131 0.000 1.159 2 T CB 0.276 69.084 68.868 -0.100 0.000 0.928 2 T HN 0.185 nan 8.240 nan 0.000 0.538 3 S N 3.991 119.516 115.700 -0.292 0.000 2.532 3 S HA 0.599 5.069 4.470 -0.000 0.000 0.299 3 S C -1.605 172.790 174.600 -0.341 0.000 1.105 3 S CA -0.554 57.536 58.200 -0.184 0.000 1.018 3 S CB 0.855 64.005 63.200 -0.084 0.000 1.021 3 S HN 0.686 nan 8.310 nan 0.000 0.483 4 Y N 0.717 121.026 120.300 0.015 0.000 2.409 4 Y HA 0.653 5.203 4.550 -0.000 0.000 0.343 4 Y C 0.597 176.508 175.900 0.018 0.000 0.973 4 Y CA -0.720 57.389 58.100 0.015 0.000 1.064 4 Y CB 2.066 40.534 38.460 0.014 0.000 1.207 4 Y HN 0.437 nan 8.280 nan 0.000 0.452 5 T N 3.944 118.591 114.554 0.155 0.000 2.900 5 T HA 0.676 5.026 4.350 -0.000 0.000 0.295 5 T C -1.874 172.875 174.700 0.082 0.000 1.044 5 T CA -0.607 61.550 62.100 0.096 0.000 0.995 5 T CB 1.721 70.623 68.868 0.058 0.000 1.072 5 T HN 0.435 nan 8.240 nan 0.000 0.473 6 L N 3.166 124.428 121.223 0.065 0.000 2.493 6 L HA 0.664 5.004 4.340 -0.000 0.000 0.265 6 L C -1.761 175.133 176.870 0.041 0.000 0.954 6 L CA -0.442 54.428 54.840 0.049 0.000 0.844 6 L CB 2.024 44.111 42.059 0.046 0.000 1.302 6 L HN 0.523 nan 8.230 nan 0.000 0.405 7 N N 3.099 121.819 118.700 0.033 0.000 2.238 7 N HA 0.695 5.435 4.740 -0.000 0.000 0.302 7 N C -1.437 174.088 175.510 0.026 0.000 1.072 7 N CA -0.584 52.485 53.050 0.031 0.000 0.792 7 N CB 2.371 40.875 38.487 0.028 0.000 1.425 7 N HN 0.547 nan 8.380 nan 0.000 0.478 8 E N 0.149 120.365 120.200 0.026 0.000 2.392 8 E HA 0.389 4.739 4.350 -0.000 0.000 0.279 8 E C -1.695 174.924 176.600 0.031 0.000 0.964 8 E CA -0.616 55.798 56.400 0.023 0.000 0.777 8 E CB 1.813 31.521 29.700 0.013 0.000 1.249 8 E HN 0.174 nan 8.360 nan 0.000 0.449 9 V N 3.097 123.032 119.914 0.036 0.000 2.408 9 V HA 0.465 4.585 4.120 -0.000 0.000 0.267 9 V C -0.336 175.801 176.094 0.072 0.000 1.047 9 V CA -0.540 61.790 62.300 0.050 0.000 0.937 9 V CB 1.107 32.959 31.823 0.047 0.000 0.999 9 V HN 0.462 nan 8.190 nan 0.000 0.472 10 V N 8.361 128.331 119.914 0.094 0.000 2.447 10 V HA 0.557 4.677 4.120 -0.000 0.000 0.292 10 V C -2.395 173.831 176.094 0.221 0.000 1.021 10 V CA -1.902 60.496 62.300 0.163 0.000 0.850 10 V CB 2.277 34.148 31.823 0.079 0.000 1.005 10 V HN 0.849 nan 8.190 nan 0.000 0.426 11 P HA 0.294 nan 4.420 nan 0.000 0.252 11 P C 1.169 178.534 177.300 0.108 0.000 1.727 11 P CA -0.077 63.093 63.100 0.118 0.000 1.134 11 P CB 0.462 32.162 31.700 0.001 0.000 1.876 12 L N 1.814 123.137 121.223 0.167 0.000 2.089 12 L HA -0.268 4.072 4.340 -0.000 0.000 0.213 12 L C 2.254 179.155 176.870 0.051 0.000 1.079 12 L CA 1.911 56.870 54.840 0.198 0.000 0.758 12 L CB -0.499 41.629 42.059 0.115 0.000 0.891 12 L HN 0.348 nan 8.230 nan 0.000 0.433 13 K N -0.667 119.702 120.400 -0.052 0.000 2.442 13 K HA -0.143 4.177 4.320 -0.000 0.000 0.198 13 K C 1.472 177.953 176.600 -0.199 0.000 1.042 13 K CA 1.011 57.240 56.287 -0.096 0.000 0.958 13 K CB -0.041 32.408 32.500 -0.085 0.000 0.766 13 K HN 0.242 nan 8.250 nan 0.000 0.474 14 E N 0.072 120.012 120.200 -0.435 0.000 2.358 14 E HA -0.050 4.300 4.350 -0.000 0.000 0.195 14 E C 0.991 177.195 176.600 -0.661 0.000 1.010 14 E CA 0.797 56.796 56.400 -0.669 0.000 0.856 14 E CB 0.003 29.053 29.700 -1.082 0.000 0.795 14 E HN 0.483 nan 8.360 nan 0.000 0.504 15 F N -0.223 119.727 119.950 0.000 0.000 2.619 15 F HA 0.076 4.603 4.527 -0.000 0.000 0.281 15 F C 1.144 176.947 175.800 0.004 0.000 1.065 15 F CA -0.370 57.631 58.000 0.002 0.000 1.304 15 F CB -0.011 38.991 39.000 0.003 0.000 1.059 15 F HN -0.255 nan 8.300 nan 0.000 0.648 16 V N -1.503 118.507 119.914 0.159 0.000 2.850 16 V HA 0.684 4.803 4.120 -0.000 0.000 0.315 16 V C -2.415 173.712 176.094 0.055 0.000 1.064 16 V CA -2.507 59.854 62.300 0.102 0.000 0.979 16 V CB 0.850 32.728 31.823 0.091 0.000 1.039 16 V HN -0.178 nan 8.190 nan 0.000 0.452 17 P HA 0.245 nan 4.420 nan 0.000 0.271 17 P C 0.619 177.944 177.300 0.042 0.000 1.244 17 P CA -0.158 62.979 63.100 0.061 0.000 0.793 17 P CB 0.509 32.264 31.700 0.090 0.000 0.984 18 E N -0.758 119.469 120.200 0.044 0.000 2.077 18 E HA -0.136 4.213 4.350 -0.000 0.000 0.193 18 E C -0.161 176.347 176.600 -0.154 0.000 0.989 18 E CA 1.209 57.575 56.400 -0.057 0.000 0.800 18 E CB -0.069 29.618 29.700 -0.021 0.000 0.746 18 E HN 0.442 nan 8.360 nan 0.000 0.452 19 W N 0.537 121.834 121.300 -0.004 0.000 2.520 19 W HA 0.388 5.048 4.660 0.000 0.000 0.323 19 W C -0.496 176.017 176.519 -0.010 0.000 1.062 19 W CA -0.809 56.531 57.345 -0.008 0.000 1.215 19 W CB 1.388 30.841 29.460 -0.011 0.000 1.340 19 W HN -0.245 nan 8.180 nan 0.000 0.516 20 V N 0.536 120.586 119.914 0.227 0.000 3.078 20 V HA 0.674 4.794 4.120 -0.000 0.000 0.311 20 V C -0.695 175.444 176.094 0.074 0.000 1.138 20 V CA -1.746 60.620 62.300 0.109 0.000 1.007 20 V CB 2.118 33.968 31.823 0.046 0.000 1.045 20 V HN 0.559 nan 8.190 nan 0.000 0.432 21 R N 1.850 122.365 120.500 0.024 0.000 2.589 21 R HA 0.751 5.091 4.340 -0.000 0.000 0.293 21 R C -0.762 175.501 176.300 -0.061 0.000 0.963 21 R CA -0.626 55.462 56.100 -0.020 0.000 0.905 21 R CB 2.224 32.518 30.300 -0.008 0.000 1.144 21 R HN 0.975 nan 8.270 nan 0.000 0.459 22 I N -1.612 118.884 120.570 -0.124 0.000 2.607 22 I HA 0.898 5.067 4.170 -0.000 0.000 0.305 22 I C 0.134 176.198 176.117 -0.088 0.000 0.995 22 I CA -0.520 60.691 61.300 -0.148 0.000 1.148 22 I CB 2.256 40.069 38.000 -0.312 0.000 1.323 22 I HN 0.667 nan 8.210 nan 0.000 0.461 23 G N 3.278 111.962 108.800 -0.195 0.000 2.494 23 G HA2 0.555 4.515 3.960 -0.000 0.000 0.308 23 G HA3 0.555 4.515 3.960 -0.000 0.000 0.308 23 G C -1.926 172.562 174.900 -0.686 0.000 1.263 23 G CA -0.767 44.126 45.100 -0.345 0.000 0.840 23 G HN 0.539 nan 8.290 nan 0.000 0.479 24 F N -0.029 119.801 119.950 -0.201 0.000 2.561 24 F HA 0.840 5.367 4.527 -0.000 0.000 0.321 24 F C 0.491 176.208 175.800 -0.137 0.000 1.065 24 F CA -0.849 57.023 58.000 -0.214 0.000 0.934 24 F CB 2.679 41.504 39.000 -0.292 0.000 1.215 24 F HN 0.463 nan 8.300 nan 0.000 0.471 25 S N 0.920 116.668 115.700 0.079 0.000 2.541 25 S HA 0.917 5.387 4.470 -0.000 0.000 0.280 25 S C -1.412 173.146 174.600 -0.070 0.000 1.112 25 S CA -0.388 57.810 58.200 -0.003 0.000 0.925 25 S CB 1.424 64.608 63.200 -0.027 0.000 1.067 25 S HN 0.970 nan 8.310 nan 0.000 0.479 26 A N 2.202 124.948 122.820 -0.123 0.000 2.549 26 A HA 0.895 5.215 4.320 -0.000 0.000 0.297 26 A C -0.415 177.044 177.584 -0.208 0.000 1.061 26 A CA -0.603 51.255 52.037 -0.298 0.000 0.690 26 A CB 1.591 20.314 19.000 -0.460 0.000 1.287 26 A HN 1.030 nan 8.150 nan 0.000 0.402 27 T N -1.328 113.094 114.554 -0.220 0.000 2.883 27 T HA 0.887 5.237 4.350 -0.000 0.000 0.296 27 T C -0.152 174.560 174.700 0.020 0.000 1.117 27 T CA -0.031 62.028 62.100 -0.067 0.000 1.006 27 T CB 1.577 70.419 68.868 -0.042 0.000 1.191 27 T HN 1.664 nan 8.240 nan 0.000 0.508 28 T N -1.916 112.682 114.554 0.074 0.000 2.907 28 T HA 0.888 5.238 4.350 -0.000 0.000 0.290 28 T C 0.374 175.131 174.700 0.095 0.000 1.066 28 T CA -0.260 61.921 62.100 0.136 0.000 1.012 28 T CB 1.643 70.628 68.868 0.196 0.000 1.184 28 T HN 1.151 nan 8.240 nan 0.000 0.522 29 G N -0.366 108.505 108.800 0.118 0.000 3.310 29 G HA2 0.597 4.557 3.960 -0.000 0.000 0.174 29 G HA3 0.597 4.557 3.960 -0.000 0.000 0.174 29 G C 1.126 176.100 174.900 0.123 0.000 1.097 29 G CA -0.024 45.127 45.100 0.085 0.000 0.795 29 G HN 1.003 nan 8.290 nan 0.000 0.670 30 A N -0.478 122.407 122.820 0.107 0.000 1.930 30 A HA 0.213 4.533 4.320 -0.000 0.000 0.217 30 A C 1.074 178.791 177.584 0.222 0.000 1.175 30 A CA 1.177 53.294 52.037 0.132 0.000 0.627 30 A CB -0.431 18.616 19.000 0.078 0.000 0.815 30 A HN 0.512 nan 8.150 nan 0.000 0.443 31 E N -1.060 119.226 120.200 0.143 0.000 2.248 31 E HA 0.549 4.899 4.350 -0.000 0.000 0.272 31 E C -0.961 175.710 176.600 0.120 0.000 1.008 31 E CA -0.526 55.893 56.400 0.032 0.000 0.856 31 E CB 1.151 30.812 29.700 -0.064 0.000 1.120 31 E HN 0.488 nan 8.360 nan 0.000 0.397 32 F N -0.942 119.011 119.950 0.006 0.000 2.715 32 F HA 0.874 5.401 4.527 0.000 0.000 0.318 32 F C -1.219 174.569 175.800 -0.020 0.000 1.141 32 F CA -1.142 56.866 58.000 0.014 0.000 0.950 32 F CB 1.238 40.245 39.000 0.011 0.000 1.374 32 F HN 0.514 nan 8.300 nan 0.000 0.477 33 A N 0.548 123.462 122.820 0.156 0.000 2.597 33 A HA 0.820 5.140 4.320 -0.000 0.000 0.292 33 A C -1.579 175.947 177.584 -0.096 0.000 1.057 33 A CA -0.541 51.465 52.037 -0.053 0.000 0.674 33 A CB 0.698 19.550 19.000 -0.246 0.000 1.278 33 A HN 1.919 nan 8.150 nan 0.000 0.416 34 A N 0.538 123.282 122.820 -0.127 0.000 2.354 34 A HA 0.648 4.968 4.320 -0.000 0.000 0.269 34 A C -0.499 176.912 177.584 -0.288 0.000 1.109 34 A CA -0.009 51.963 52.037 -0.107 0.000 0.800 34 A CB -0.169 18.802 19.000 -0.049 0.000 1.045 34 A HN 0.897 nan 8.150 nan 0.000 0.489 35 H N 0.994 120.049 119.070 -0.024 0.000 2.800 35 H HA 0.466 5.022 4.556 -0.000 0.000 0.322 35 H C -0.759 174.515 175.328 -0.090 0.000 0.979 35 H CA -0.201 55.813 56.048 -0.057 0.000 1.277 35 H CB 1.106 30.837 29.762 -0.053 0.000 1.484 35 H HN 0.771 nan 8.280 nan 0.000 0.512 36 E N 1.984 122.163 120.200 -0.034 0.000 2.343 36 E HA 0.535 4.885 4.350 -0.000 0.000 0.270 36 E C -0.954 175.551 176.600 -0.158 0.000 0.895 36 E CA -1.119 55.230 56.400 -0.085 0.000 0.767 36 E CB 3.274 32.937 29.700 -0.062 0.000 1.248 36 E HN 0.149 nan 8.360 nan 0.000 0.440 37 V N 3.034 122.814 119.914 -0.223 0.000 2.448 37 V HA 0.130 4.250 4.120 -0.000 0.000 0.295 37 V C 0.128 176.135 176.094 -0.145 0.000 1.025 37 V CA -0.393 61.731 62.300 -0.293 0.000 0.859 37 V CB 1.476 32.908 31.823 -0.651 0.000 0.988 37 V HN 0.621 nan 8.190 nan 0.000 0.431 38 L N 3.414 124.590 121.223 -0.079 0.000 2.354 38 L HA 0.266 4.606 4.340 -0.000 0.000 0.212 38 L C 0.941 177.836 176.870 0.041 0.000 1.091 38 L CA 0.917 55.749 54.840 -0.013 0.000 0.828 38 L CB 0.054 42.112 42.059 -0.002 0.000 0.973 38 L HN 0.851 nan 8.230 nan 0.000 0.461 39 S N -3.057 112.689 115.700 0.076 0.000 2.565 39 S HA 0.574 5.044 4.470 -0.000 0.000 0.269 39 S C -1.949 172.836 174.600 0.308 0.000 1.153 39 S CA -0.770 57.533 58.200 0.173 0.000 0.835 39 S CB 1.927 65.214 63.200 0.146 0.000 1.122 39 S HN 0.071 nan 8.310 nan 0.000 0.462 40 W N 2.036 123.440 121.300 0.174 0.000 3.259 40 W HA 0.668 5.328 4.660 -0.000 0.000 0.331 40 W C -2.531 174.162 176.519 0.290 0.000 1.144 40 W CA -1.426 56.074 57.345 0.257 0.000 1.227 40 W CB 1.337 30.977 29.460 0.301 0.000 1.371 40 W HN 0.876 nan 8.180 nan 0.000 0.491 41 Y N 7.084 127.592 120.300 0.347 0.000 2.462 41 Y HA 0.757 5.307 4.550 -0.000 0.000 0.346 41 Y C -2.105 173.862 175.900 0.112 0.000 0.976 41 Y CA -1.840 56.333 58.100 0.122 0.000 1.044 41 Y CB 1.648 40.189 38.460 0.135 0.000 1.230 41 Y HN 0.272 nan 8.280 nan 0.000 0.455 42 F N 5.507 124.864 119.950 -0.989 0.000 2.608 42 F HA 0.528 5.055 4.527 -0.000 0.000 0.309 42 F C -2.042 173.317 175.800 -0.734 0.000 1.103 42 F CA -0.457 57.092 58.000 -0.753 0.000 0.954 42 F CB 1.414 40.080 39.000 -0.558 0.000 1.267 42 F HN 0.750 nan 8.300 nan 0.000 0.444 43 H N 2.609 120.867 119.070 -1.353 0.000 2.759 43 H HA 0.701 5.257 4.556 -0.000 0.000 0.354 43 H C -1.540 173.218 175.328 -0.950 0.000 1.074 43 H CA -0.224 55.302 56.048 -0.870 0.000 1.226 43 H CB 1.908 31.403 29.762 -0.445 0.000 1.648 43 H HN 0.687 nan 8.280 nan 0.000 0.529 44 S N 3.190 118.222 115.700 -1.114 0.000 2.599 44 S HA 0.625 5.095 4.470 -0.000 0.000 0.287 44 S C -0.978 173.242 174.600 -0.633 0.000 1.105 44 S CA -1.022 56.756 58.200 -0.704 0.000 0.899 44 S CB 2.597 65.604 63.200 -0.321 0.000 1.100 44 S HN 0.678 nan 8.310 nan 0.000 0.482 45 E N 0.779 120.764 120.200 -0.359 0.000 2.281 45 E HA 0.555 4.905 4.350 -0.000 0.000 0.266 45 E C -2.071 174.442 176.600 -0.144 0.000 0.893 45 E CA -0.662 55.604 56.400 -0.224 0.000 0.798 45 E CB 1.399 31.012 29.700 -0.144 0.000 1.245 45 E HN 0.646 nan 8.360 nan 0.000 0.410 46 L N 4.332 125.477 121.223 -0.129 0.000 2.294 46 L HA 0.850 5.190 4.340 -0.000 0.000 0.283 46 L C -0.111 176.710 176.870 -0.081 0.000 1.015 46 L CA -0.268 54.504 54.840 -0.114 0.000 0.831 46 L CB 0.882 42.849 42.059 -0.154 0.000 1.217 46 L HN 0.770 nan 8.230 nan 0.000 0.420 47 A N 0.000 122.783 122.820 -0.062 0.000 0.000 47 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 47 A CA 0.000 52.011 52.037 -0.042 0.000 0.000 47 A CB 0.000 18.980 19.000 -0.033 0.000 0.000 47 A HN 0.000 nan 8.150 nan 0.000 0.000