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 1ijd_1_D DATA FIRST_RESID 1 DATA SEQUENCE AEVLTSEQAE ELHKHVIDGT RVFLVIAAIA HFLAFTLTPW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.581 177.584 -0.004 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 E N -0.480 119.717 120.200 -0.005 0.000 2.410 2 E HA 0.562 4.912 4.350 0.001 0.000 0.269 2 E C -0.220 176.377 176.600 -0.005 0.000 0.937 2 E CA -0.678 55.719 56.400 -0.005 0.000 0.793 2 E CB 1.965 31.662 29.700 -0.005 0.000 1.314 2 E HN 0.790 nan 8.360 nan 0.000 0.447 3 V N -0.539 119.372 119.914 -0.006 0.000 3.843 3 V HA 0.191 4.312 4.120 0.001 0.000 0.289 3 V C 0.555 176.645 176.094 -0.007 0.000 1.065 3 V CA -0.227 62.069 62.300 -0.007 0.000 1.079 3 V CB -0.241 31.577 31.823 -0.008 0.000 1.192 3 V HN 0.437 nan 8.190 nan 0.000 0.464 4 L N 0.222 121.440 121.223 -0.008 0.000 2.323 4 L HA 0.501 4.842 4.340 0.001 0.000 0.265 4 L C 0.559 177.424 176.870 -0.008 0.000 1.012 4 L CA -0.589 54.246 54.840 -0.008 0.000 0.820 4 L CB 2.190 44.245 42.059 -0.006 0.000 1.334 4 L HN 1.006 nan 8.230 nan 0.000 0.427 5 T N -1.768 112.781 114.554 -0.007 0.000 2.908 5 T HA -0.024 4.326 4.350 0.001 0.000 0.325 5 T C 1.156 175.851 174.700 -0.007 0.000 1.092 5 T CA -0.090 62.006 62.100 -0.007 0.000 1.125 5 T CB 0.727 69.592 68.868 -0.005 0.000 1.016 5 T HN 0.660 nan 8.240 nan 0.000 0.550 6 S N 1.150 116.845 115.700 -0.008 0.000 2.420 6 S HA -0.141 4.330 4.470 0.001 0.000 0.237 6 S C 1.755 176.353 174.600 -0.005 0.000 1.023 6 S CA 1.351 59.545 58.200 -0.010 0.000 0.991 6 S CB -0.443 62.751 63.200 -0.011 0.000 0.792 6 S HN 0.906 nan 8.310 nan 0.000 0.488 7 E N 1.323 121.523 120.200 -0.001 0.000 2.051 7 E HA -0.165 4.186 4.350 0.001 0.000 0.189 7 E C 2.099 178.703 176.600 0.007 0.000 0.979 7 E CA 0.824 57.226 56.400 0.004 0.000 0.803 7 E CB -0.061 29.641 29.700 0.003 0.000 0.761 7 E HN 0.740 nan 8.360 nan 0.000 0.451 8 Q N 0.316 120.118 119.800 0.003 0.000 2.187 8 Q HA 0.064 4.404 4.340 0.001 0.000 0.199 8 Q C 2.158 178.163 176.000 0.007 0.000 0.957 8 Q CA 0.847 56.651 55.803 0.001 0.000 0.857 8 Q CB -0.200 28.534 28.738 -0.007 0.000 0.929 8 Q HN 0.200 nan 8.270 nan 0.000 0.453 9 A N 2.537 125.361 122.820 0.006 0.000 1.863 9 A HA -0.287 4.034 4.320 0.001 0.000 0.218 9 A C 2.090 179.698 177.584 0.038 0.000 1.233 9 A CA 1.860 53.904 52.037 0.012 0.000 0.655 9 A CB -0.749 18.244 19.000 -0.011 0.000 0.839 9 A HN 0.279 nan 8.150 nan 0.000 0.454 10 E N -0.726 119.491 120.200 0.028 0.000 2.333 10 E HA -0.199 4.152 4.350 0.001 0.000 0.200 10 E C 1.819 178.474 176.600 0.092 0.000 1.010 10 E CA 1.344 57.776 56.400 0.053 0.000 0.841 10 E CB -0.127 29.591 29.700 0.030 0.000 0.757 10 E HN 0.857 nan 8.360 nan 0.000 0.508 11 E N -0.360 119.884 120.200 0.073 0.000 2.201 11 E HA -0.068 4.283 4.350 0.001 0.000 0.193 11 E C 2.028 178.683 176.600 0.091 0.000 0.957 11 E CA -0.149 56.298 56.400 0.078 0.000 0.858 11 E CB 0.110 29.833 29.700 0.039 0.000 0.816 11 E HN 0.035 nan 8.360 nan 0.000 0.475 12 L N 1.929 123.181 121.223 0.048 0.000 1.978 12 L HA -0.270 4.071 4.340 0.001 0.000 0.218 12 L C 2.251 179.207 176.870 0.143 0.000 1.075 12 L CA 2.141 57.008 54.840 0.045 0.000 0.767 12 L CB -1.007 41.076 42.059 0.041 0.000 0.890 12 L HN 0.334 nan 8.230 nan 0.000 0.434 13 H N -0.235 118.865 119.070 0.050 0.000 2.422 13 H HA -0.170 4.386 4.556 0.001 0.000 0.298 13 H C 2.077 177.446 175.328 0.069 0.000 1.098 13 H CA 1.670 57.747 56.048 0.048 0.000 1.315 13 H CB 0.306 30.083 29.762 0.026 0.000 1.382 13 H HN 0.427 nan 8.280 nan 0.000 0.523 14 K N -0.585 119.901 120.400 0.144 0.000 2.173 14 K HA -0.227 4.094 4.320 0.001 0.000 0.207 14 K C 1.819 178.432 176.600 0.022 0.000 1.046 14 K CA 1.826 58.164 56.287 0.086 0.000 0.929 14 K CB -0.066 32.515 32.500 0.135 0.000 0.720 14 K HN 0.438 nan 8.250 nan 0.000 0.453 15 H N -0.739 118.305 119.070 -0.043 0.000 2.388 15 H HA 0.048 4.604 4.556 0.000 0.000 0.304 15 H C 1.989 177.271 175.328 -0.077 0.000 1.049 15 H CA 0.753 56.775 56.048 -0.043 0.000 1.371 15 H CB -0.051 29.699 29.762 -0.020 0.000 1.436 15 H HN -0.147 nan 8.280 nan 0.000 0.544 16 V N 1.232 121.152 119.914 0.010 0.000 2.313 16 V HA -0.284 3.836 4.120 0.001 0.000 0.253 16 V C 2.109 178.092 176.094 -0.184 0.000 1.070 16 V CA 1.774 63.999 62.300 -0.125 0.000 1.057 16 V CB -0.461 31.210 31.823 -0.254 0.000 0.653 16 V HN 0.451 nan 8.190 nan 0.000 0.450 17 I N -0.047 120.388 120.570 -0.225 0.000 3.059 17 I HA -0.078 4.092 4.170 0.001 0.000 0.270 17 I C 1.861 177.919 176.117 -0.098 0.000 1.238 17 I CA 1.037 62.234 61.300 -0.173 0.000 1.478 17 I CB -0.689 37.213 38.000 -0.164 0.000 1.097 17 I HN 0.440 nan 8.210 nan 0.000 0.455 18 D N 1.039 121.381 120.400 -0.097 0.000 2.201 18 D HA -0.014 4.626 4.640 0.001 0.000 0.209 18 D C 2.176 178.453 176.300 -0.039 0.000 0.961 18 D CA 1.089 55.043 54.000 -0.077 0.000 0.861 18 D CB -0.427 40.300 40.800 -0.121 0.000 0.997 18 D HN 0.248 nan 8.370 nan 0.000 0.486 19 G N 1.484 110.264 108.800 -0.033 0.000 2.808 19 G HA2 -0.414 3.546 3.960 0.001 0.000 0.225 19 G HA3 -0.414 3.546 3.960 0.001 0.000 0.225 19 G C 1.677 176.599 174.900 0.037 0.000 1.210 19 G CA 2.559 47.664 45.100 0.008 0.000 0.777 19 G HN 0.232 nan 8.290 nan 0.000 0.640 20 T N 0.864 115.413 114.554 -0.008 0.000 2.624 20 T HA -0.183 4.168 4.350 0.001 0.000 0.268 20 T C 2.471 177.220 174.700 0.082 0.000 1.041 20 T CA 1.774 63.877 62.100 0.004 0.000 1.159 20 T CB -0.231 68.604 68.868 -0.054 0.000 0.863 20 T HN 0.398 nan 8.240 nan 0.000 0.434 21 R N 0.546 121.067 120.500 0.036 0.000 2.073 21 R HA -0.033 4.308 4.340 0.001 0.000 0.234 21 R C 2.554 178.885 176.300 0.051 0.000 1.134 21 R CA 1.211 57.333 56.100 0.036 0.000 0.952 21 R CB -1.211 29.090 30.300 0.001 0.000 0.850 21 R HN 0.292 nan 8.270 nan 0.000 0.433 22 V N 1.677 121.617 119.914 0.044 0.000 2.252 22 V HA -0.340 3.781 4.120 0.001 0.000 0.255 22 V C 2.114 178.250 176.094 0.070 0.000 1.071 22 V CA 2.299 64.624 62.300 0.043 0.000 1.050 22 V CB -0.788 31.060 31.823 0.043 0.000 0.654 22 V HN 0.169 nan 8.190 nan 0.000 0.448 23 F N 0.444 120.383 119.950 -0.020 0.000 2.011 23 F HA -0.278 4.249 4.527 -0.000 0.000 0.296 23 F C 2.291 178.081 175.800 -0.017 0.000 1.144 23 F CA 2.376 60.368 58.000 -0.013 0.000 1.185 23 F CB -0.630 38.361 39.000 -0.015 0.000 0.961 23 F HN 0.146 nan 8.300 nan 0.000 0.485 24 L N 0.314 121.688 121.223 0.251 0.000 1.991 24 L HA -0.255 4.085 4.340 0.001 0.000 0.221 24 L C 2.176 179.045 176.870 -0.003 0.000 1.079 24 L CA 2.235 57.147 54.840 0.119 0.000 0.778 24 L CB -1.476 40.631 42.059 0.080 0.000 0.893 24 L HN 0.146 nan 8.230 nan 0.000 0.437 25 V N 0.180 120.091 119.914 -0.005 0.000 2.252 25 V HA -0.361 3.759 4.120 0.001 0.000 0.249 25 V C 2.609 178.670 176.094 -0.055 0.000 1.056 25 V CA 2.506 64.788 62.300 -0.030 0.000 1.022 25 V CB -0.485 31.323 31.823 -0.025 0.000 0.641 25 V HN 0.557 nan 8.190 nan 0.000 0.445 26 I N -0.058 120.459 120.570 -0.088 0.000 2.208 26 I HA -0.281 3.889 4.170 0.001 0.000 0.245 26 I C 2.682 178.727 176.117 -0.119 0.000 1.097 26 I CA 1.457 62.686 61.300 -0.118 0.000 1.363 26 I CB -0.851 37.037 38.000 -0.185 0.000 1.051 26 I HN 0.352 nan 8.210 nan 0.000 0.413 27 A N 1.356 124.063 122.820 -0.188 0.000 1.859 27 A HA -0.312 4.009 4.320 0.001 0.000 0.218 27 A C 2.636 180.237 177.584 0.027 0.000 1.209 27 A CA 2.661 54.636 52.037 -0.104 0.000 0.639 27 A CB -1.204 17.702 19.000 -0.157 0.000 0.835 27 A HN 0.453 nan 8.150 nan 0.000 0.450 28 A N -0.455 122.342 122.820 -0.039 0.000 1.915 28 A HA -0.250 4.070 4.320 0.001 0.000 0.220 28 A C 2.172 179.841 177.584 0.142 0.000 1.198 28 A CA 2.099 54.156 52.037 0.034 0.000 0.647 28 A CB -0.808 18.189 19.000 -0.004 0.000 0.825 28 A HN 0.565 nan 8.150 nan 0.000 0.456 29 I N -0.685 119.929 120.570 0.074 0.000 2.113 29 I HA -0.281 3.889 4.170 0.001 0.000 0.238 29 I C 2.987 179.242 176.117 0.230 0.000 1.070 29 I CA 1.107 62.458 61.300 0.086 0.000 1.332 29 I CB -0.524 37.482 38.000 0.011 0.000 1.044 29 I HN 0.408 nan 8.210 nan 0.000 0.402 30 A N 0.511 123.436 122.820 0.174 0.000 1.873 30 A HA -0.382 3.939 4.320 0.001 0.000 0.219 30 A C 2.126 179.868 177.584 0.264 0.000 1.269 30 A CA 2.683 54.829 52.037 0.182 0.000 0.671 30 A CB -1.517 17.561 19.000 0.130 0.000 0.842 30 A HN 0.518 nan 8.150 nan 0.000 0.460 31 H N -1.824 117.343 119.070 0.162 0.000 2.460 31 H HA -0.109 4.447 4.556 0.001 0.000 0.297 31 H C 1.646 177.251 175.328 0.462 0.000 1.103 31 H CA 1.736 57.929 56.048 0.242 0.000 1.292 31 H CB -0.386 29.508 29.762 0.220 0.000 1.376 31 H HN 0.692 nan 8.280 nan 0.000 0.531 32 F N 0.083 120.249 119.950 0.359 0.000 2.123 32 F HA -0.040 4.488 4.527 0.001 0.000 0.289 32 F C 1.916 177.908 175.800 0.320 0.000 1.099 32 F CA 0.592 58.825 58.000 0.388 0.000 1.234 32 F CB -0.412 38.748 39.000 0.267 0.000 1.034 32 F HN -0.014 nan 8.300 nan 0.000 0.479 33 L N 0.924 122.528 121.223 0.636 0.000 2.123 33 L HA -0.349 3.991 4.340 0.001 0.000 0.217 33 L C 2.711 179.622 176.870 0.069 0.000 1.081 33 L CA 1.478 56.470 54.840 0.254 0.000 0.772 33 L CB -1.491 40.723 42.059 0.259 0.000 0.890 33 L HN 0.484 nan 8.230 nan 0.000 0.437 34 A N 0.206 123.121 122.820 0.159 0.000 1.822 34 A HA -0.261 4.059 4.320 0.001 0.000 0.214 34 A C 1.995 179.728 177.584 0.248 0.000 1.245 34 A CA 1.261 53.386 52.037 0.146 0.000 0.608 34 A CB -1.192 17.848 19.000 0.068 0.000 0.896 34 A HN 0.366 nan 8.150 nan 0.000 0.457 35 F N 1.467 121.682 119.950 0.441 0.000 2.056 35 F HA -0.367 4.160 4.527 0.000 0.000 0.282 35 F C 2.121 177.865 175.800 -0.093 0.000 1.056 35 F CA 2.799 60.924 58.000 0.208 0.000 1.318 35 F CB -1.255 37.767 39.000 0.038 0.000 0.973 35 F HN 0.272 nan 8.300 nan 0.000 0.490 36 T N 1.734 115.923 114.554 -0.608 0.000 2.639 36 T HA -0.040 4.310 4.350 0.001 0.000 0.261 36 T C 1.574 176.018 174.700 -0.428 0.000 1.053 36 T CA 1.624 63.258 62.100 -0.777 0.000 1.158 36 T CB -0.506 67.927 68.868 -0.724 0.000 0.863 36 T HN 0.303 nan 8.240 nan 0.000 0.413 37 L N 1.602 122.690 121.223 -0.226 0.000 2.862 37 L HA 0.364 4.705 4.340 0.001 0.000 0.240 37 L C 0.091 176.912 176.870 -0.082 0.000 1.283 37 L CA -0.012 54.749 54.840 -0.131 0.000 1.117 37 L CB -0.869 41.147 42.059 -0.072 0.000 1.444 37 L HN 0.117 nan 8.230 nan 0.000 0.456 38 T N -0.820 113.679 114.554 -0.092 0.000 3.047 38 T HA 0.273 4.623 4.350 0.001 0.000 0.340 38 T C -2.004 172.708 174.700 0.021 0.000 1.421 38 T CA -0.478 61.625 62.100 0.005 0.000 1.090 38 T CB 2.380 71.306 68.868 0.096 0.000 1.292 38 T HN -0.138 nan 8.240 nan 0.000 0.480 39 P HA -0.005 nan 4.420 nan 0.000 0.221 39 P C 0.454 177.831 177.300 0.129 0.000 1.145 39 P CA 0.447 63.581 63.100 0.058 0.000 0.795 39 P CB 0.061 31.795 31.700 0.056 0.000 0.775 40 W N 0.000 121.300 121.300 -0.001 0.000 2.388 40 W HA 0.000 4.660 4.660 0.001 0.000 0.303 40 W CA 0.000 57.368 57.345 0.038 0.000 1.226 40 W CB 0.000 29.485 29.460 0.041 0.000 1.126 40 W HN 0.000 nan 8.180 nan 0.000 0.535