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_D DATA FIRST_RESID 2 DATA SEQUENCE TSYTLNEVVP LKEFVPEWVR IGFSATTGAE FAAHEVLSWY FHSELAG 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.576 174.700 -0.206 0.000 1.109 2 T CA 0.000 62.000 62.100 -0.167 0.000 1.349 2 T CB 0.000 68.792 68.868 -0.127 0.000 0.612 3 S N 1.322 116.831 115.700 -0.319 0.000 2.599 3 S HA 0.886 5.357 4.470 0.002 0.000 0.294 3 S C -1.651 172.702 174.600 -0.412 0.000 1.094 3 S CA -0.892 57.188 58.200 -0.200 0.000 0.931 3 S CB 1.261 64.408 63.200 -0.089 0.000 1.093 3 S HN 0.636 nan 8.310 nan 0.000 0.488 4 Y N 0.214 120.524 120.300 0.016 0.000 2.396 4 Y HA 0.498 5.049 4.550 0.002 0.000 0.332 4 Y C -0.008 175.904 175.900 0.019 0.000 1.034 4 Y CA -0.623 57.487 58.100 0.015 0.000 1.057 4 Y CB 2.238 40.706 38.460 0.015 0.000 1.220 4 Y HN 0.512 nan 8.280 nan 0.000 0.440 5 T N 4.482 119.131 114.554 0.159 0.000 2.893 5 T HA 0.689 5.040 4.350 0.002 0.000 0.293 5 T C -1.731 173.023 174.700 0.090 0.000 1.027 5 T CA -0.603 61.557 62.100 0.101 0.000 0.988 5 T CB 1.770 70.676 68.868 0.062 0.000 1.043 5 T HN 0.409 nan 8.240 nan 0.000 0.461 6 L N 2.739 124.005 121.223 0.071 0.000 2.409 6 L HA 0.715 5.056 4.340 0.002 0.000 0.262 6 L C -1.473 175.425 176.870 0.046 0.000 0.992 6 L CA -0.415 54.458 54.840 0.054 0.000 0.817 6 L CB 2.097 44.184 42.059 0.047 0.000 1.350 6 L HN 0.647 nan 8.230 nan 0.000 0.411 7 N N 2.897 121.620 118.700 0.038 0.000 2.331 7 N HA 0.560 5.302 4.740 0.002 0.000 0.280 7 N C -1.617 173.912 175.510 0.031 0.000 1.155 7 N CA -0.666 52.406 53.050 0.036 0.000 0.822 7 N CB 2.747 41.254 38.487 0.033 0.000 1.619 7 N HN 0.558 nan 8.380 nan 0.000 0.476 8 E N 0.579 120.799 120.200 0.033 0.000 2.437 8 E HA 0.307 4.659 4.350 0.002 0.000 0.280 8 E C -1.418 175.206 176.600 0.040 0.000 1.044 8 E CA -0.586 55.834 56.400 0.033 0.000 0.826 8 E CB 2.881 32.598 29.700 0.028 0.000 1.358 8 E HN 0.165 nan 8.360 nan 0.000 0.459 9 V N 1.553 121.495 119.914 0.046 0.000 2.370 9 V HA 0.381 4.503 4.120 0.002 0.000 0.279 9 V C -0.415 175.732 176.094 0.087 0.000 1.029 9 V CA -0.514 61.821 62.300 0.057 0.000 0.870 9 V CB 1.468 33.321 31.823 0.049 0.000 0.984 9 V HN 0.358 nan 8.190 nan 0.000 0.451 10 V N 7.614 127.593 119.914 0.108 0.000 2.439 10 V HA 0.311 4.432 4.120 0.002 0.000 0.277 10 V C -2.150 174.061 176.094 0.194 0.000 1.008 10 V CA -1.178 61.235 62.300 0.188 0.000 0.846 10 V CB 2.050 33.955 31.823 0.136 0.000 1.031 10 V HN 0.806 nan 8.190 nan 0.000 0.441 11 P HA 0.175 nan 4.420 nan 0.000 0.264 11 P C 1.186 178.470 177.300 -0.027 0.000 1.537 11 P CA 0.005 63.114 63.100 0.016 0.000 1.189 11 P CB 0.796 32.455 31.700 -0.070 0.000 1.687 12 L N 1.892 123.155 121.223 0.067 0.000 2.089 12 L HA -0.224 4.118 4.340 0.002 0.000 0.213 12 L C 2.512 179.374 176.870 -0.013 0.000 1.079 12 L CA 1.767 56.665 54.840 0.097 0.000 0.758 12 L CB -0.543 41.560 42.059 0.073 0.000 0.891 12 L HN 0.334 nan 8.230 nan 0.000 0.433 13 K N -0.008 120.345 120.400 -0.078 0.000 2.362 13 K HA -0.205 4.117 4.320 0.002 0.000 0.202 13 K C 1.591 178.080 176.600 -0.185 0.000 1.045 13 K CA 1.232 57.454 56.287 -0.108 0.000 0.936 13 K CB 0.165 32.606 32.500 -0.099 0.000 0.747 13 K HN 0.333 nan 8.250 nan 0.000 0.467 14 E N -0.620 119.346 120.200 -0.390 0.000 2.318 14 E HA -0.061 4.291 4.350 0.002 0.000 0.193 14 E C 1.262 177.544 176.600 -0.531 0.000 0.998 14 E CA 0.713 56.755 56.400 -0.598 0.000 0.859 14 E CB 0.080 29.142 29.700 -1.063 0.000 0.812 14 E HN 0.352 nan 8.360 nan 0.000 0.492 15 F N -0.034 119.914 119.950 -0.002 0.000 2.680 15 F HA 0.089 4.616 4.527 0.001 0.000 0.290 15 F C 1.111 176.912 175.800 0.001 0.000 1.114 15 F CA -0.395 57.605 58.000 0.000 0.000 1.333 15 F CB 0.200 39.200 39.000 0.001 0.000 1.091 15 F HN -0.254 nan 8.300 nan 0.000 0.606 16 V N -2.033 117.968 119.914 0.146 0.000 2.919 16 V HA 0.722 4.844 4.120 0.002 0.000 0.316 16 V C -2.529 173.595 176.094 0.050 0.000 1.077 16 V CA -2.525 59.832 62.300 0.095 0.000 0.977 16 V CB 1.175 33.048 31.823 0.084 0.000 1.039 16 V HN -0.203 nan 8.190 nan 0.000 0.441 17 P HA 0.286 nan 4.420 nan 0.000 0.272 17 P C 0.617 177.930 177.300 0.021 0.000 1.254 17 P CA -0.188 62.941 63.100 0.049 0.000 0.795 17 P CB 0.534 32.282 31.700 0.081 0.000 1.022 18 E N -0.864 119.344 120.200 0.014 0.000 2.077 18 E HA -0.130 4.222 4.350 0.002 0.000 0.193 18 E C -0.178 176.295 176.600 -0.213 0.000 0.989 18 E CA 1.187 57.528 56.400 -0.099 0.000 0.800 18 E CB -0.080 29.583 29.700 -0.062 0.000 0.746 18 E HN 0.436 nan 8.360 nan 0.000 0.452 19 W N 0.754 122.052 121.300 -0.004 0.000 2.478 19 W HA 0.377 5.039 4.660 0.003 0.000 0.318 19 W C -0.395 176.117 176.519 -0.011 0.000 1.062 19 W CA -0.791 56.548 57.345 -0.009 0.000 1.210 19 W CB 1.313 30.766 29.460 -0.012 0.000 1.325 19 W HN -0.232 nan 8.180 nan 0.000 0.496 20 V N 0.458 120.494 119.914 0.203 0.000 3.160 20 V HA 0.684 4.805 4.120 0.002 0.000 0.310 20 V C -0.573 175.565 176.094 0.073 0.000 1.181 20 V CA -1.752 60.609 62.300 0.103 0.000 1.047 20 V CB 2.104 33.955 31.823 0.047 0.000 1.068 20 V HN 0.548 nan 8.190 nan 0.000 0.441 21 R N 0.798 121.312 120.500 0.022 0.000 2.778 21 R HA 0.807 5.149 4.340 0.002 0.000 0.277 21 R C -1.061 175.204 176.300 -0.059 0.000 0.977 21 R CA -0.706 55.382 56.100 -0.021 0.000 0.950 21 R CB 2.217 32.511 30.300 -0.010 0.000 1.165 21 R HN 0.943 nan 8.270 nan 0.000 0.474 22 I N -2.026 118.478 120.570 -0.111 0.000 2.740 22 I HA 0.914 5.085 4.170 0.002 0.000 0.303 22 I C 0.099 176.158 176.117 -0.096 0.000 1.044 22 I CA -0.698 60.520 61.300 -0.136 0.000 1.064 22 I CB 2.444 40.286 38.000 -0.263 0.000 1.249 22 I HN 0.710 nan 8.210 nan 0.000 0.433 23 G N 2.654 111.316 108.800 -0.231 0.000 2.364 23 G HA2 0.520 4.481 3.960 0.002 0.000 0.286 23 G HA3 0.520 4.481 3.960 0.002 0.000 0.286 23 G C -2.024 172.446 174.900 -0.716 0.000 1.241 23 G CA -0.682 44.173 45.100 -0.409 0.000 0.887 23 G HN 0.509 nan 8.290 nan 0.000 0.484 24 F N -0.054 119.764 119.950 -0.220 0.000 2.593 24 F HA 0.868 5.396 4.527 0.002 0.000 0.320 24 F C 0.482 176.198 175.800 -0.141 0.000 1.060 24 F CA -0.786 57.080 58.000 -0.225 0.000 0.940 24 F CB 2.593 41.410 39.000 -0.305 0.000 1.268 24 F HN 0.533 nan 8.300 nan 0.000 0.475 25 S N 0.770 116.521 115.700 0.085 0.000 2.546 25 S HA 0.929 5.400 4.470 0.002 0.000 0.274 25 S C -1.568 172.998 174.600 -0.056 0.000 1.121 25 S CA -0.294 57.908 58.200 0.004 0.000 0.887 25 S CB 1.484 64.673 63.200 -0.019 0.000 1.094 25 S HN 1.106 nan 8.310 nan 0.000 0.474 26 A N 2.059 124.818 122.820 -0.102 0.000 2.589 26 A HA 0.872 5.194 4.320 0.002 0.000 0.296 26 A C -0.472 177.007 177.584 -0.175 0.000 1.062 26 A CA -0.433 51.454 52.037 -0.251 0.000 0.686 26 A CB 1.424 20.195 19.000 -0.380 0.000 1.282 26 A HN 1.270 nan 8.150 nan 0.000 0.404 27 T N -1.370 113.062 114.554 -0.203 0.000 2.864 27 T HA 0.900 5.251 4.350 0.002 0.000 0.299 27 T C -0.179 174.534 174.700 0.022 0.000 1.166 27 T CA -0.015 62.050 62.100 -0.058 0.000 1.007 27 T CB 1.565 70.410 68.868 -0.038 0.000 1.219 27 T HN 1.833 nan 8.240 nan 0.000 0.506 28 T N -2.096 112.506 114.554 0.080 0.000 2.887 28 T HA 0.893 5.245 4.350 0.002 0.000 0.292 28 T C 0.402 175.162 174.700 0.099 0.000 1.087 28 T CA -0.194 61.991 62.100 0.141 0.000 1.009 28 T CB 1.639 70.630 68.868 0.206 0.000 1.203 28 T HN 1.178 nan 8.240 nan 0.000 0.518 29 G N -0.315 108.555 108.800 0.117 0.000 3.324 29 G HA2 0.579 4.540 3.960 0.002 0.000 0.188 29 G HA3 0.579 4.540 3.960 0.002 0.000 0.188 29 G C 1.068 176.037 174.900 0.115 0.000 1.384 29 G CA 0.071 45.221 45.100 0.083 0.000 0.841 29 G HN 1.023 nan 8.290 nan 0.000 0.758 30 A N -0.481 122.397 122.820 0.098 0.000 1.970 30 A HA 0.345 4.667 4.320 0.002 0.000 0.216 30 A C 1.060 178.759 177.584 0.192 0.000 1.170 30 A CA 0.971 53.081 52.037 0.120 0.000 0.645 30 A CB -0.244 18.797 19.000 0.069 0.000 0.816 30 A HN 0.460 nan 8.150 nan 0.000 0.447 31 E N -1.357 118.911 120.200 0.113 0.000 2.232 31 E HA 0.593 4.944 4.350 0.002 0.000 0.265 31 E C -1.039 175.600 176.600 0.065 0.000 1.001 31 E CA -0.617 55.762 56.400 -0.035 0.000 0.870 31 E CB 1.273 30.895 29.700 -0.130 0.000 1.175 31 E HN 0.436 nan 8.360 nan 0.000 0.407 32 F N -1.653 118.303 119.950 0.010 0.000 2.779 32 F HA 0.843 5.372 4.527 0.003 0.000 0.316 32 F C -1.339 174.448 175.800 -0.022 0.000 1.164 32 F CA -1.121 56.889 58.000 0.016 0.000 0.924 32 F CB 1.157 40.163 39.000 0.010 0.000 1.348 32 F HN 0.524 nan 8.300 nan 0.000 0.467 33 A N 0.546 123.455 122.820 0.149 0.000 2.599 33 A HA 0.819 5.140 4.320 0.002 0.000 0.294 33 A C -1.634 175.824 177.584 -0.211 0.000 1.055 33 A CA -0.497 51.483 52.037 -0.096 0.000 0.683 33 A CB 0.710 19.534 19.000 -0.293 0.000 1.278 33 A HN 1.985 nan 8.150 nan 0.000 0.412 34 A N 0.791 123.490 122.820 -0.201 0.000 2.363 34 A HA 0.666 4.988 4.320 0.002 0.000 0.270 34 A C -0.474 176.918 177.584 -0.320 0.000 1.121 34 A CA -0.039 51.907 52.037 -0.152 0.000 0.800 34 A CB -0.153 18.806 19.000 -0.069 0.000 1.052 34 A HN 0.901 nan 8.150 nan 0.000 0.493 35 H N 0.950 120.010 119.070 -0.017 0.000 2.646 35 H HA 0.519 5.077 4.556 0.002 0.000 0.328 35 H C -0.796 174.487 175.328 -0.075 0.000 0.998 35 H CA -0.266 55.753 56.048 -0.048 0.000 1.225 35 H CB 1.277 31.012 29.762 -0.045 0.000 1.457 35 H HN 0.763 nan 8.280 nan 0.000 0.505 36 E N 2.080 122.271 120.200 -0.014 0.000 2.340 36 E HA 0.479 4.830 4.350 0.002 0.000 0.273 36 E C -1.075 175.442 176.600 -0.138 0.000 0.891 36 E CA -1.033 55.327 56.400 -0.067 0.000 0.757 36 E CB 3.247 32.919 29.700 -0.047 0.000 1.231 36 E HN 0.160 nan 8.360 nan 0.000 0.439 37 V N 2.996 122.795 119.914 -0.193 0.000 2.495 37 V HA 0.169 4.290 4.120 0.002 0.000 0.298 37 V C 0.068 176.095 176.094 -0.112 0.000 1.031 37 V CA -0.440 61.703 62.300 -0.262 0.000 0.871 37 V CB 1.491 32.981 31.823 -0.554 0.000 0.988 37 V HN 0.634 nan 8.190 nan 0.000 0.432 38 L N 3.173 124.361 121.223 -0.059 0.000 2.470 38 L HA 0.319 4.660 4.340 0.002 0.000 0.219 38 L C 0.877 177.781 176.870 0.057 0.000 1.071 38 L CA 0.874 55.716 54.840 0.003 0.000 0.850 38 L CB 0.282 42.344 42.059 0.005 0.000 1.040 38 L HN 0.880 nan 8.230 nan 0.000 0.475 39 S N -3.008 112.748 115.700 0.095 0.000 2.588 39 S HA 0.588 5.059 4.470 0.002 0.000 0.269 39 S C -1.981 172.822 174.600 0.339 0.000 1.157 39 S CA -0.758 57.557 58.200 0.191 0.000 0.824 39 S CB 2.007 65.302 63.200 0.158 0.000 1.126 39 S HN 0.061 nan 8.310 nan 0.000 0.464 40 W N 1.548 122.953 121.300 0.175 0.000 3.624 40 W HA 0.642 5.303 4.660 0.002 0.000 0.312 40 W C -2.742 173.943 176.519 0.276 0.000 1.203 40 W CA -1.286 56.210 57.345 0.252 0.000 1.225 40 W CB 1.162 30.803 29.460 0.302 0.000 1.321 40 W HN 0.874 nan 8.180 nan 0.000 0.506 41 Y N 7.424 127.896 120.300 0.287 0.000 2.425 41 Y HA 0.736 5.287 4.550 0.002 0.000 0.344 41 Y C -2.067 173.891 175.900 0.098 0.000 0.969 41 Y CA -1.854 56.304 58.100 0.096 0.000 1.052 41 Y CB 1.459 39.991 38.460 0.120 0.000 1.215 41 Y HN 0.279 nan 8.280 nan 0.000 0.451 42 F N 5.819 125.159 119.950 -1.017 0.000 2.601 42 F HA 0.560 5.088 4.527 0.002 0.000 0.309 42 F C -1.970 173.343 175.800 -0.811 0.000 1.089 42 F CA -0.507 57.042 58.000 -0.752 0.000 0.940 42 F CB 1.506 40.159 39.000 -0.578 0.000 1.273 42 F HN 0.728 nan 8.300 nan 0.000 0.450 43 H N 2.485 120.720 119.070 -1.392 0.000 2.877 43 H HA 0.640 5.197 4.556 0.002 0.000 0.347 43 H C -1.653 173.106 175.328 -0.947 0.000 1.042 43 H CA -0.231 55.307 56.048 -0.850 0.000 1.276 43 H CB 1.809 31.324 29.762 -0.412 0.000 1.681 43 H HN 0.686 nan 8.280 nan 0.000 0.521 44 S N 3.738 118.782 115.700 -1.093 0.000 2.568 44 S HA 0.678 5.149 4.470 0.002 0.000 0.293 44 S C -1.113 173.122 174.600 -0.608 0.000 1.089 44 S CA -0.984 56.813 58.200 -0.672 0.000 0.945 44 S CB 2.328 65.387 63.200 -0.234 0.000 1.077 44 S HN 0.771 nan 8.310 nan 0.000 0.485 45 E N 0.885 120.892 120.200 -0.321 0.000 2.308 45 E HA 0.668 5.019 4.350 0.002 0.000 0.275 45 E C -1.845 174.688 176.600 -0.111 0.000 0.890 45 E CA -1.080 55.212 56.400 -0.180 0.000 0.754 45 E CB 1.767 31.431 29.700 -0.060 0.000 1.207 45 E HN 0.481 nan 8.360 nan 0.000 0.426 46 L N 1.808 122.974 121.223 -0.095 0.000 2.406 46 L HA 0.708 5.050 4.340 0.002 0.000 0.272 46 L C -1.102 175.729 176.870 -0.064 0.000 0.980 46 L CA -0.381 54.405 54.840 -0.091 0.000 0.831 46 L CB 1.683 43.663 42.059 -0.131 0.000 1.253 46 L HN 0.830 nan 8.230 nan 0.000 0.406 47 A N 3.127 125.918 122.820 -0.049 0.000 2.371 47 A HA 0.876 5.197 4.320 0.002 0.000 0.257 47 A C 0.331 177.894 177.584 -0.035 0.000 1.089 47 A CA 0.500 52.517 52.037 -0.033 0.000 0.794 47 A CB 0.387 19.373 19.000 -0.024 0.000 1.029 47 A HN 1.175 nan 8.150 nan 0.000 0.488 48 G N 0.000 108.786 108.800 -0.024 0.000 0.000 48 G HA2 0.000 3.961 3.960 0.002 0.000 0.000 48 G HA3 0.000 3.961 3.960 0.002 0.000 0.000 48 G CA 0.000 45.088 45.100 -0.020 0.000 0.000 48 G HN 0.000 nan 8.290 nan 0.000 0.000