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 1fxd_1_A DATA FIRST_RESID 1 DATA SEQUENCE PIEVNDDCMA XEACVEIcPD VFEMNEEGDK AVVINPDSDL DcVEEAIDSC DATA SEQUENCE PAEAIVRS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.309 177.300 0.015 0.000 1.155 1 P CA 0.000 63.102 63.100 0.002 0.000 0.800 1 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 2 I N 0.688 121.266 120.570 0.012 0.000 2.474 2 I HA 0.306 4.458 4.170 -0.030 0.000 0.287 2 I C 0.713 176.863 176.117 0.055 0.000 1.048 2 I CA 0.059 61.387 61.300 0.047 0.000 1.383 2 I CB 0.481 38.507 38.000 0.043 0.000 1.412 2 I HN 0.122 nan 8.210 nan 0.000 0.531 3 E N 4.648 124.897 120.200 0.082 0.000 2.343 3 E HA 0.581 4.913 4.350 -0.030 0.000 0.270 3 E C -1.453 175.211 176.600 0.106 0.000 0.895 3 E CA -0.909 55.539 56.400 0.080 0.000 0.767 3 E CB 3.163 32.892 29.700 0.049 0.000 1.248 3 E HN 0.234 nan 8.360 nan 0.000 0.440 4 V N 2.994 122.965 119.914 0.096 0.000 2.384 4 V HA 0.179 4.282 4.120 -0.030 0.000 0.287 4 V C 0.015 176.134 176.094 0.042 0.000 1.020 4 V CA -0.875 61.470 62.300 0.075 0.000 0.850 4 V CB 1.139 33.013 31.823 0.086 0.000 0.987 4 V HN 0.670 nan 8.190 nan 0.000 0.436 5 N N 2.737 121.452 118.700 0.025 0.000 2.448 5 N HA 0.202 4.924 4.740 -0.030 0.000 0.274 5 N C 0.403 175.920 175.510 0.011 0.000 1.239 5 N CA -0.665 52.395 53.050 0.017 0.000 0.982 5 N CB 0.523 39.017 38.487 0.013 0.000 1.199 5 N HN 0.406 nan 8.380 nan 0.000 0.576 6 D N -1.180 119.225 120.400 0.008 0.000 2.378 6 D HA -0.042 4.580 4.640 -0.030 0.000 0.227 6 D C 0.035 176.335 176.300 0.001 0.000 1.012 6 D CA 0.585 54.588 54.000 0.005 0.000 0.905 6 D CB -0.147 40.656 40.800 0.005 0.000 0.895 6 D HN 0.492 nan 8.370 nan 0.000 0.532 7 D N -0.073 120.325 120.400 -0.002 0.000 2.363 7 D HA -0.069 4.553 4.640 -0.030 0.000 0.220 7 D C 0.633 176.926 176.300 -0.011 0.000 0.994 7 D CA 0.051 54.047 54.000 -0.006 0.000 0.890 7 D CB -0.266 40.530 40.800 -0.007 0.000 0.906 7 D HN 0.134 nan 8.370 nan 0.000 0.530 8 C N 1.196 120.490 119.300 -0.011 0.000 2.523 8 C HA -0.037 4.405 4.460 -0.030 0.000 0.406 8 C C 1.662 176.642 174.990 -0.016 0.000 1.449 8 C CA 0.069 59.076 59.018 -0.018 0.000 1.588 8 C CB -0.825 26.907 27.740 -0.013 0.000 2.514 8 C HN 0.265 nan 8.230 nan 0.000 0.606 9 M N 5.390 124.977 119.600 -0.021 0.000 2.383 9 M HA 0.235 4.697 4.480 -0.030 0.000 0.247 9 M C 1.087 177.376 176.300 -0.018 0.000 1.117 9 M CA 0.684 55.974 55.300 -0.018 0.000 0.995 9 M CB -0.543 32.045 32.600 -0.019 0.000 1.480 9 M HN 1.044 nan 8.290 nan 0.000 0.485 13 A N 1.288 124.065 122.820 -0.071 0.000 1.902 13 A HA -0.216 4.086 4.320 -0.030 0.000 0.217 13 A C 2.455 179.982 177.584 -0.096 0.000 1.181 13 A CA 1.794 53.789 52.037 -0.069 0.000 0.623 13 A CB -1.001 17.955 19.000 -0.073 0.000 0.818 13 A HN 0.611 nan 8.150 nan 0.000 0.443 14 C N -1.641 117.547 119.300 -0.187 0.000 2.413 14 C HA -0.045 4.397 4.460 -0.030 0.000 0.277 14 C C 2.334 177.284 174.990 -0.067 0.000 1.265 14 C CA 0.874 59.703 59.018 -0.316 0.000 1.752 14 C CB -1.741 25.495 27.740 -0.841 0.000 1.998 14 C HN 0.301 nan 8.230 nan 0.000 0.489 15 V N 1.574 121.483 119.914 -0.008 0.000 2.427 15 V HA -0.175 3.927 4.120 -0.030 0.000 0.248 15 V C 2.801 178.932 176.094 0.062 0.000 1.051 15 V CA 2.356 64.704 62.300 0.080 0.000 1.048 15 V CB -0.763 31.094 31.823 0.056 0.000 0.666 15 V HN 0.620 nan 8.190 nan 0.000 0.456 16 E N -0.179 120.037 120.200 0.027 0.000 2.072 16 E HA -0.118 4.214 4.350 -0.030 0.000 0.190 16 E C 2.176 178.793 176.600 0.029 0.000 0.982 16 E CA 1.243 57.656 56.400 0.021 0.000 0.803 16 E CB -0.079 29.624 29.700 0.004 0.000 0.755 16 E HN 0.537 nan 8.360 nan 0.000 0.453 17 I N -0.383 120.205 120.570 0.029 0.000 2.406 17 I HA -0.116 4.036 4.170 -0.030 0.000 0.249 17 I C 1.140 177.302 176.117 0.075 0.000 1.122 17 I CA 0.396 61.718 61.300 0.038 0.000 1.431 17 I CB 0.555 38.564 38.000 0.014 0.000 1.087 17 I HN 0.087 nan 8.210 nan 0.000 0.424 18 c N 2.487 121.167 118.600 0.133 0.000 3.498 18 c HA 0.317 4.869 4.570 -0.030 0.000 0.218 18 c C -1.310 172.890 174.090 0.183 0.000 1.284 18 c CA -1.163 55.272 56.329 0.176 0.000 1.343 18 c CB 0.002 42.694 42.510 0.303 0.000 1.825 18 c HN 0.182 nan 8.230 nan 0.000 0.518 19 P HA -0.082 nan 4.420 nan 0.000 0.225 19 P C 0.831 178.154 177.300 0.038 0.000 1.148 19 P CA 1.402 64.549 63.100 0.079 0.000 0.779 19 P CB 0.294 32.024 31.700 0.050 0.000 0.780 20 D N -0.594 119.815 120.400 0.014 0.000 2.317 20 D HA -0.007 4.615 4.640 -0.030 0.000 0.211 20 D C 1.689 177.936 176.300 -0.090 0.000 0.966 20 D CA 0.754 54.738 54.000 -0.027 0.000 0.876 20 D CB 0.535 41.322 40.800 -0.022 0.000 0.927 20 D HN 0.139 nan 8.370 nan 0.000 0.519 21 V N -0.504 119.323 119.914 -0.146 0.000 3.484 21 V HA 0.141 4.243 4.120 -0.030 0.000 0.252 21 V C -0.056 175.660 176.094 -0.631 0.000 1.282 21 V CA 0.311 62.357 62.300 -0.423 0.000 1.104 21 V CB 0.524 32.010 31.823 -0.561 0.000 0.868 21 V HN -0.100 nan 8.190 nan 0.000 0.457 22 F N 1.092 121.042 119.950 -0.000 0.000 2.540 22 F HA 0.672 5.199 4.527 -0.000 0.000 0.317 22 F C 0.029 175.829 175.800 -0.000 0.000 1.104 22 F CA -0.904 57.096 58.000 -0.000 0.000 0.913 22 F CB 1.661 40.661 39.000 -0.000 0.000 1.170 22 F HN 0.094 nan 8.300 nan 0.000 0.450 23 E N 2.246 122.554 120.200 0.179 0.000 2.393 23 E HA 0.617 4.949 4.350 -0.030 0.000 0.273 23 E C -1.442 175.215 176.600 0.095 0.000 0.918 23 E CA -1.198 55.264 56.400 0.103 0.000 0.773 23 E CB 1.965 31.697 29.700 0.054 0.000 1.275 23 E HN 0.305 nan 8.360 nan 0.000 0.451 24 M N 2.996 122.633 119.600 0.062 0.000 2.274 24 M HA 0.214 4.676 4.480 -0.030 0.000 0.344 24 M C 0.055 176.377 176.300 0.036 0.000 1.161 24 M CA -0.803 54.524 55.300 0.046 0.000 1.126 24 M CB 0.466 33.084 32.600 0.030 0.000 1.522 24 M HN 0.705 nan 8.290 nan 0.000 0.461 25 N N 1.279 119.998 118.700 0.032 0.000 2.317 25 N HA -0.010 4.712 4.740 -0.030 0.000 0.245 25 N C 0.507 176.028 175.510 0.018 0.000 1.294 25 N CA -0.134 52.930 53.050 0.024 0.000 0.924 25 N CB 0.378 38.878 38.487 0.022 0.000 1.186 25 N HN 0.678 nan 8.380 nan 0.000 0.495 26 E N -0.684 119.524 120.200 0.014 0.000 2.077 26 E HA -0.224 4.108 4.350 -0.030 0.000 0.193 26 E C 0.920 177.526 176.600 0.009 0.000 0.989 26 E CA 0.921 57.327 56.400 0.011 0.000 0.800 26 E CB 0.098 29.803 29.700 0.009 0.000 0.746 26 E HN 0.547 nan 8.360 nan 0.000 0.452 27 E N -0.349 119.857 120.200 0.009 0.000 2.110 27 E HA -0.137 4.196 4.350 -0.030 0.000 0.193 27 E C 1.136 177.741 176.600 0.008 0.000 0.988 27 E CA 1.153 57.557 56.400 0.008 0.000 0.804 27 E CB -0.123 29.581 29.700 0.007 0.000 0.745 27 E HN 0.492 nan 8.360 nan 0.000 0.458 28 G N 2.191 110.997 108.800 0.010 0.000 2.171 28 G HA2 -0.226 3.716 3.960 -0.030 0.000 0.238 28 G HA3 -0.226 3.716 3.960 -0.030 0.000 0.238 28 G C 0.094 174.998 174.900 0.007 0.000 1.039 28 G CA 0.670 45.776 45.100 0.010 0.000 0.759 28 G HN 0.393 nan 8.290 nan 0.000 0.501 29 D N -1.035 119.370 120.400 0.008 0.000 2.527 29 D HA 0.281 4.903 4.640 -0.030 0.000 0.224 29 D C 0.503 176.806 176.300 0.005 0.000 1.217 29 D CA 0.104 54.106 54.000 0.004 0.000 0.819 29 D CB 0.541 41.343 40.800 0.004 0.000 1.061 29 D HN 0.476 nan 8.370 nan 0.000 0.515 30 K N 0.131 120.538 120.400 0.011 0.000 2.542 30 K HA 0.652 4.954 4.320 -0.030 0.000 0.259 30 K C -1.483 175.135 176.600 0.029 0.000 0.932 30 K CA -0.717 55.579 56.287 0.016 0.000 0.820 30 K CB 2.613 35.123 32.500 0.018 0.000 1.345 30 K HN 0.005 nan 8.250 nan 0.000 0.432 31 A N 2.118 124.959 122.820 0.035 0.000 2.322 31 A HA 0.574 4.876 4.320 -0.030 0.000 0.269 31 A C -0.692 176.959 177.584 0.110 0.000 1.094 31 A CA -0.425 51.658 52.037 0.076 0.000 0.807 31 A CB 0.829 19.872 19.000 0.072 0.000 1.047 31 A HN 0.343 nan 8.150 nan 0.000 0.487 32 V N 1.656 121.651 119.914 0.135 0.000 2.680 32 V HA 0.362 4.464 4.120 -0.030 0.000 0.309 32 V C -0.303 175.862 176.094 0.119 0.000 1.052 32 V CA -0.584 61.778 62.300 0.105 0.000 0.908 32 V CB 1.880 33.737 31.823 0.057 0.000 1.001 32 V HN 0.619 nan 8.190 nan 0.000 0.431 33 V N 5.766 125.712 119.914 0.053 0.000 2.368 33 V HA 0.280 4.382 4.120 -0.030 0.000 0.266 33 V C 1.064 177.090 176.094 -0.113 0.000 1.045 33 V CA 0.054 62.299 62.300 -0.091 0.000 0.899 33 V CB 0.828 32.609 31.823 -0.069 0.000 1.006 33 V HN 0.770 nan 8.190 nan 0.000 0.470 34 I N 2.950 123.427 120.570 -0.154 0.000 2.546 34 I HA -0.011 4.141 4.170 -0.030 0.000 0.255 34 I C 0.959 177.007 176.117 -0.114 0.000 1.163 34 I CA 1.080 62.316 61.300 -0.106 0.000 1.457 34 I CB 0.086 38.027 38.000 -0.099 0.000 1.092 34 I HN 0.645 nan 8.210 nan 0.000 0.434 35 N N 0.334 118.936 118.700 -0.163 0.000 2.607 35 N HA 0.192 4.914 4.740 -0.030 0.000 0.271 35 N C -2.220 173.206 175.510 -0.141 0.000 1.142 35 N CA -1.779 51.196 53.050 -0.126 0.000 0.810 35 N CB 1.343 39.764 38.487 -0.110 0.000 1.306 35 N HN -0.223 nan 8.380 nan 0.000 0.536 36 P HA 0.122 nan 4.420 nan 0.000 0.233 36 P C -0.194 177.073 177.300 -0.056 0.000 1.167 36 P CA 0.788 63.842 63.100 -0.077 0.000 0.770 36 P CB 0.516 32.189 31.700 -0.045 0.000 0.837 37 D N -0.983 119.385 120.400 -0.053 0.000 2.388 37 D HA 0.055 4.677 4.640 -0.030 0.000 0.221 37 D C 0.317 176.592 176.300 -0.040 0.000 1.133 37 D CA 0.130 54.108 54.000 -0.037 0.000 0.831 37 D CB 0.174 40.957 40.800 -0.028 0.000 0.962 37 D HN 0.037 nan 8.370 nan 0.000 0.502 38 S N 0.668 116.331 115.700 -0.061 0.000 2.558 38 S HA -0.044 4.409 4.470 -0.030 0.000 0.288 38 S C 0.748 175.330 174.600 -0.031 0.000 1.318 38 S CA 0.042 58.208 58.200 -0.057 0.000 1.056 38 S CB 0.806 63.949 63.200 -0.094 0.000 0.853 38 S HN -0.009 nan 8.310 nan 0.000 0.505 39 D N 2.695 123.082 120.400 -0.021 0.000 2.398 39 D HA 0.230 4.852 4.640 -0.030 0.000 0.210 39 D C 0.183 176.483 176.300 -0.001 0.000 1.094 39 D CA 0.024 54.020 54.000 -0.007 0.000 0.839 39 D CB 0.027 40.824 40.800 -0.006 0.000 0.963 39 D HN 0.459 nan 8.370 nan 0.000 0.506 40 L N 1.359 122.579 121.223 -0.004 0.000 2.514 40 L HA -0.029 4.293 4.340 -0.030 0.000 0.280 40 L C 1.426 178.309 176.870 0.021 0.000 1.223 40 L CA 0.000 54.844 54.840 0.006 0.000 0.864 40 L CB 0.706 42.766 42.059 0.002 0.000 1.118 40 L HN -0.162 nan 8.230 nan 0.000 0.494 41 D N 0.954 121.367 120.400 0.022 0.000 2.264 41 D HA -0.119 4.503 4.640 -0.030 0.000 0.208 41 D C 1.933 178.258 176.300 0.041 0.000 0.966 41 D CA 1.206 55.222 54.000 0.027 0.000 0.864 41 D CB -0.059 40.753 40.800 0.020 0.000 0.933 41 D HN 0.829 nan 8.370 nan 0.000 0.499 42 c N -0.527 118.102 118.600 0.049 0.000 2.437 42 c HA 0.049 4.601 4.570 -0.030 0.000 0.283 42 c C 2.653 176.813 174.090 0.118 0.000 1.424 42 c CA -0.369 56.003 56.329 0.072 0.000 1.782 42 c CB -1.283 41.273 42.510 0.077 0.000 1.833 42 c HN 0.036 nan 8.230 nan 0.000 0.532 43 V N 1.289 121.276 119.914 0.121 0.000 2.295 43 V HA -0.228 3.874 4.120 -0.030 0.000 0.246 43 V C 2.899 179.074 176.094 0.135 0.000 1.049 43 V CA 2.483 64.897 62.300 0.189 0.000 1.024 43 V CB -0.784 31.113 31.823 0.124 0.000 0.648 43 V HN 0.587 nan 8.190 nan 0.000 0.447 44 E N -0.516 119.732 120.200 0.079 0.000 2.110 44 E HA -0.247 4.085 4.350 -0.030 0.000 0.193 44 E C 2.344 178.965 176.600 0.036 0.000 0.988 44 E CA 1.191 57.621 56.400 0.050 0.000 0.804 44 E CB -0.049 29.672 29.700 0.035 0.000 0.745 44 E HN 0.616 nan 8.360 nan 0.000 0.458 45 E N -0.075 120.148 120.200 0.038 0.000 2.077 45 E HA -0.196 4.136 4.350 -0.030 0.000 0.193 45 E C 1.988 178.588 176.600 -0.000 0.000 0.989 45 E CA 0.836 57.248 56.400 0.019 0.000 0.800 45 E CB -0.021 29.695 29.700 0.026 0.000 0.746 45 E HN 0.222 nan 8.360 nan 0.000 0.452 46 A N 1.135 123.960 122.820 0.008 0.000 1.902 46 A HA -0.175 4.127 4.320 -0.030 0.000 0.217 46 A C 2.130 179.643 177.584 -0.118 0.000 1.181 46 A CA 1.111 53.096 52.037 -0.087 0.000 0.623 46 A CB -0.580 18.362 19.000 -0.097 0.000 0.818 46 A HN 0.249 nan 8.150 nan 0.000 0.443 47 I N -0.049 120.494 120.570 -0.045 0.000 2.179 47 I HA -0.243 3.909 4.170 -0.030 0.000 0.242 47 I C 1.697 177.791 176.117 -0.038 0.000 1.088 47 I CA 1.592 62.869 61.300 -0.037 0.000 1.357 47 I CB -0.481 37.529 38.000 0.016 0.000 1.051 47 I HN 0.266 nan 8.210 nan 0.000 0.409 48 D N 0.317 120.704 120.400 -0.023 0.000 2.219 48 D HA -0.096 4.527 4.640 -0.030 0.000 0.205 48 D C 2.151 178.433 176.300 -0.030 0.000 0.970 48 D CA 1.085 55.073 54.000 -0.019 0.000 0.851 48 D CB -0.043 40.752 40.800 -0.008 0.000 0.943 48 D HN 0.196 nan 8.370 nan 0.000 0.488 49 S N -0.343 115.331 115.700 -0.043 0.000 2.548 49 S HA 0.015 4.467 4.470 -0.030 0.000 0.215 49 S C 0.898 175.459 174.600 -0.065 0.000 0.976 49 S CA -0.352 57.819 58.200 -0.049 0.000 0.908 49 S CB 0.211 63.380 63.200 -0.051 0.000 0.781 49 S HN 0.315 nan 8.310 nan 0.000 0.519 50 C N 4.305 123.556 119.300 -0.081 0.000 2.482 50 C HA 0.371 4.813 4.460 -0.030 0.000 0.378 50 C C -1.308 173.648 174.990 -0.057 0.000 1.284 50 C CA -1.950 57.015 59.018 -0.088 0.000 1.826 50 C CB 0.248 27.918 27.740 -0.116 0.000 2.473 50 C HN 0.291 nan 8.230 nan 0.000 0.562 51 P HA 0.016 nan 4.420 nan 0.000 0.221 51 P C 1.109 178.391 177.300 -0.030 0.000 1.150 51 P CA 1.365 64.445 63.100 -0.035 0.000 0.800 51 P CB 0.097 31.779 31.700 -0.031 0.000 0.787 52 A N -0.181 122.617 122.820 -0.036 0.000 2.178 52 A HA -0.011 4.291 4.320 -0.030 0.000 0.211 52 A C 0.758 178.326 177.584 -0.026 0.000 1.157 52 A CA 0.208 52.228 52.037 -0.029 0.000 0.780 52 A CB -0.813 18.169 19.000 -0.030 0.000 0.828 52 A HN 0.179 nan 8.150 nan 0.000 0.476 53 E N -1.920 118.261 120.200 -0.033 0.000 2.360 53 E HA -0.281 4.051 4.350 -0.030 0.000 0.238 53 E C 0.847 177.434 176.600 -0.023 0.000 1.186 53 E CA 0.215 56.598 56.400 -0.027 0.000 0.719 53 E CB -1.889 27.801 29.700 -0.017 0.000 1.236 53 E HN 0.749 nan 8.360 nan 0.000 0.386 54 A N -0.003 122.797 122.820 -0.033 0.000 2.123 54 A HA 0.129 4.431 4.320 -0.030 0.000 0.214 54 A C 1.030 178.606 177.584 -0.014 0.000 1.152 54 A CA 0.271 52.294 52.037 -0.023 0.000 0.728 54 A CB 0.205 19.187 19.000 -0.029 0.000 0.814 54 A HN 0.309 nan 8.150 nan 0.000 0.464 55 I N 1.517 122.071 120.570 -0.028 0.000 2.325 55 I HA 0.398 4.550 4.170 -0.030 0.000 0.291 55 I C -0.129 176.008 176.117 0.034 0.000 1.019 55 I CA -0.621 60.685 61.300 0.009 0.000 1.302 55 I CB 1.410 39.382 38.000 -0.048 0.000 1.401 55 I HN 0.127 nan 8.210 nan 0.000 0.485 56 V N 3.210 123.157 119.914 0.056 0.000 3.167 56 V HA 0.635 4.737 4.120 -0.030 0.000 0.310 56 V C -0.604 175.522 176.094 0.053 0.000 1.207 56 V CA -1.121 61.205 62.300 0.043 0.000 1.059 56 V CB 2.228 34.068 31.823 0.029 0.000 1.079 56 V HN 0.685 nan 8.190 nan 0.000 0.446 57 R N 1.214 121.736 120.500 0.038 0.000 2.320 57 R HA 0.702 5.024 4.340 -0.030 0.000 0.319 57 R C -0.416 175.898 176.300 0.023 0.000 0.969 57 R CA -0.170 55.950 56.100 0.033 0.000 0.857 57 R CB 1.756 32.073 30.300 0.028 0.000 1.160 57 R HN 0.995 nan 8.270 nan 0.000 0.491 58 S N 0.000 115.712 115.700 0.021 0.000 2.498 58 S HA 0.000 4.452 4.470 -0.030 0.000 0.327 58 S CA 0.000 58.209 58.200 0.015 0.000 1.107 58 S CB 0.000 63.209 63.200 0.015 0.000 0.593 58 S HN 0.000 nan 8.310 nan 0.000 0.517