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 1sju_1_A DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLcGSD LVEALYLVcG ERGFFYTDKG IVEQccTSIc SLYQLENYcN 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 F HA 0.000 4.517 4.527 -0.017 0.000 0.279 1 F C 0.000 175.791 175.800 -0.015 0.000 0.967 1 F CA 0.000 57.988 58.000 -0.019 0.000 1.383 1 F CB 0.000 38.981 39.000 -0.032 0.000 1.145 2 V N 2.594 122.182 119.914 -0.543 0.000 3.114 2 V HA 0.203 4.265 4.120 -0.096 0.000 0.308 2 V C -2.270 173.611 176.094 -0.356 0.000 1.168 2 V CA -1.194 60.980 62.300 -0.211 0.000 1.015 2 V CB 2.626 34.508 31.823 0.099 0.000 1.050 2 V HN -0.494 6.571 8.190 -1.876 0.000 0.433 3 N N 3.636 122.217 118.700 -0.198 0.000 2.401 3 N HA 0.212 4.811 4.740 -0.235 0.000 0.264 3 N C -1.191 174.214 175.510 -0.175 0.000 1.238 3 N CA -0.237 52.699 53.050 -0.191 0.000 0.889 3 N CB 0.583 38.984 38.487 -0.143 0.000 1.196 3 N HN -0.082 8.220 8.380 -0.129 0.000 0.511 4 Q N -1.886 117.812 119.800 -0.170 0.000 3.274 4 Q HA 0.099 4.203 4.340 -0.395 0.000 0.303 4 Q C -1.656 174.201 176.000 -0.239 0.000 1.005 4 Q CA -1.288 54.337 55.803 -0.297 0.000 0.831 4 Q CB 3.537 32.140 28.738 -0.225 0.000 1.538 4 Q HN -0.477 7.645 8.270 -0.130 0.070 0.481 5 H N -1.974 117.111 119.070 0.024 0.000 2.505 5 H HA 0.046 4.702 4.556 0.037 -0.078 0.355 5 H C -0.101 175.259 175.328 0.053 0.000 1.179 5 H CA -0.795 55.274 56.048 0.036 0.000 1.343 5 H CB 0.650 30.428 29.762 0.027 0.000 1.501 5 H HN -0.053 7.505 8.280 -1.203 0.000 0.569 6 L N -3.496 117.850 121.223 0.205 0.000 2.966 6 L HA 0.362 4.787 4.340 0.141 0.000 0.262 6 L C -0.195 176.721 176.870 0.077 0.000 1.068 6 L CA -0.209 54.713 54.840 0.136 0.000 1.004 6 L CB 1.078 43.219 42.059 0.137 0.000 1.629 6 L HN 0.410 8.753 8.230 0.188 0.000 0.542 7 c N -0.944 117.703 118.600 0.077 0.000 0.168 7 c HA -0.397 4.212 4.570 0.063 0.000 0.017 7 c C 2.232 176.343 174.090 0.034 0.000 0.171 7 c CA 1.115 57.476 56.329 0.053 0.000 0.499 7 c CB 0.539 43.067 42.510 0.030 0.000 3.212 7 c HN -0.402 7.890 8.230 0.102 0.000 1.118 8 G N 2.243 111.079 108.800 0.061 0.000 3.026 8 G HA2 -0.567 3.453 3.960 0.100 0.000 0.247 8 G HA3 -0.567 3.445 3.960 0.088 0.000 0.247 8 G C 0.576 175.451 174.900 -0.042 0.000 1.106 8 G CA 2.951 48.084 45.100 0.054 0.000 0.754 8 G HN 0.652 8.991 8.290 0.082 0.000 0.899 9 S N 2.299 117.984 115.700 -0.026 0.000 2.451 9 S HA -0.466 3.971 4.470 -0.054 0.000 0.272 9 S C 2.476 177.032 174.600 -0.073 0.000 1.136 9 S CA 3.366 61.538 58.200 -0.046 0.000 1.209 9 S CB -0.392 62.794 63.200 -0.024 0.000 1.130 9 S HN 0.176 8.486 8.310 0.000 0.000 0.440 10 D N 2.475 122.842 120.400 -0.054 0.000 2.162 10 D HA 0.041 4.776 4.640 -0.088 -0.148 0.205 10 D C 2.374 178.590 176.300 -0.140 0.000 0.964 10 D CA 2.048 56.004 54.000 -0.072 0.000 0.847 10 D CB 0.187 40.985 40.800 -0.003 0.000 0.988 10 D HN -0.284 8.075 8.370 -0.026 -0.005 0.480 11 L N 1.203 122.364 121.223 -0.103 0.000 1.997 11 L HA -0.328 3.941 4.340 -0.118 0.000 0.216 11 L C 2.198 178.827 176.870 -0.402 0.000 1.074 11 L CA 3.563 58.308 54.840 -0.159 0.000 0.763 11 L CB -0.881 41.157 42.059 -0.035 0.000 0.890 11 L HN 0.855 8.868 8.230 -0.046 0.189 0.434 12 V N -1.266 118.376 119.914 -0.453 0.000 2.307 12 V HA -0.468 3.013 4.120 -1.066 0.000 0.245 12 V C 2.149 178.006 176.094 -0.395 0.000 1.045 12 V CA 3.976 65.895 62.300 -0.636 0.000 1.024 12 V CB -0.551 30.994 31.823 -0.464 0.000 0.651 12 V HN 0.884 8.737 8.190 -0.299 0.158 0.449 13 E N -0.404 119.660 120.200 -0.226 0.000 2.118 13 E HA -0.394 3.953 4.350 -0.004 0.000 0.195 13 E C 2.261 178.784 176.600 -0.130 0.000 0.992 13 E CA 3.440 59.787 56.400 -0.087 0.000 0.804 13 E CB -0.134 29.517 29.700 -0.081 0.000 0.741 13 E HN -0.375 7.698 8.360 -0.209 0.162 0.458 14 A N -0.019 122.569 122.820 -0.387 0.000 1.840 14 A HA -0.155 3.738 4.320 -0.711 0.000 0.214 14 A C 1.885 179.087 177.584 -0.637 0.000 1.198 14 A CA 3.106 54.726 52.037 -0.696 0.000 0.608 14 A CB -0.570 17.795 19.000 -1.057 0.000 0.839 14 A HN 0.789 8.583 8.150 -0.366 0.136 0.443 15 L N -1.586 119.195 121.223 -0.737 0.000 2.171 15 L HA -0.453 3.539 4.340 -0.581 0.000 0.216 15 L C 2.430 178.784 176.870 -0.860 0.000 1.084 15 L CA 3.460 57.696 54.840 -1.007 0.000 0.771 15 L CB -0.419 40.511 42.059 -1.881 0.000 0.890 15 L HN 0.229 7.941 8.230 -0.692 0.104 0.437 16 Y N -0.115 119.783 120.300 -0.670 0.000 2.130 16 Y HA -0.391 4.472 4.550 0.522 0.000 0.287 16 Y C 1.120 176.992 175.900 -0.046 0.000 1.124 16 Y CA 3.135 61.260 58.100 0.043 0.000 1.118 16 Y CB -0.118 38.399 38.460 0.096 0.000 0.994 16 Y HN -0.382 7.447 8.280 -0.523 0.137 0.497 17 L N -3.314 117.429 121.223 -0.800 0.000 2.291 17 L HA -0.228 3.457 4.340 -1.091 0.000 0.214 17 L C 1.709 178.324 176.870 -0.426 0.000 1.120 17 L CA 2.361 56.728 54.840 -0.790 0.000 0.799 17 L CB 0.091 41.836 42.059 -0.522 0.000 0.925 17 L HN -0.436 7.479 8.230 -0.416 0.065 0.446 18 V N -1.268 118.432 119.914 -0.356 0.000 2.358 18 V HA -0.388 3.683 4.120 -0.082 0.000 0.246 18 V C 0.767 176.816 176.094 -0.076 0.000 1.047 18 V CA 3.381 65.587 62.300 -0.157 0.000 1.035 18 V CB -0.104 31.640 31.823 -0.132 0.000 0.658 18 V HN 0.481 8.149 8.190 -0.432 0.263 0.452 19 c N -0.904 117.662 118.600 -0.057 0.000 2.617 19 c HA 0.103 4.685 4.570 0.020 0.000 0.297 19 c C -0.127 173.956 174.090 -0.011 0.000 1.689 19 c CA 0.117 56.464 56.329 0.031 0.000 2.073 19 c CB 1.346 43.956 42.510 0.166 0.000 1.751 19 c HN -0.270 7.905 8.230 -0.092 0.000 0.731 20 G N 1.539 110.349 108.800 0.016 0.000 2.473 20 G HA2 -0.265 3.751 3.960 0.086 0.000 0.289 20 G HA3 -0.265 3.616 3.960 -0.132 0.000 0.289 20 G C -1.424 173.517 174.900 0.067 0.000 1.084 20 G CA 0.639 45.735 45.100 -0.007 0.000 1.215 20 G HN 0.078 8.448 8.290 0.133 0.000 0.527 21 E N -0.458 119.808 120.200 0.109 0.000 3.258 21 E HA 0.012 4.398 4.350 0.061 0.000 0.283 21 E C 0.155 176.789 176.600 0.057 0.000 1.171 21 E CA -0.146 56.297 56.400 0.072 0.000 1.987 21 E CB 1.352 31.088 29.700 0.061 0.000 2.022 21 E HN -0.056 8.398 8.360 0.157 0.000 0.978 22 R N 0.730 121.261 120.500 0.051 0.000 2.609 22 R HA 0.193 4.532 4.340 -0.001 0.000 0.326 22 R C -0.670 175.579 176.300 -0.084 0.000 1.090 22 R CA -0.452 55.652 56.100 0.006 0.000 1.072 22 R CB 0.398 30.716 30.300 0.031 0.000 1.330 22 R HN 0.248 8.564 8.270 0.077 0.000 0.572 23 G N -2.136 106.591 108.800 -0.122 0.000 2.198 23 G HA2 -0.272 3.440 3.960 -0.412 0.000 0.260 23 G HA3 -0.272 3.334 3.960 -0.590 0.000 0.260 23 G C -0.011 174.138 174.900 -1.252 0.000 1.025 23 G CA -0.173 44.576 45.100 -0.584 0.000 0.769 23 G HN 0.144 8.359 8.290 0.013 0.083 0.507 24 F N -7.297 112.736 119.950 0.140 0.000 1.374 24 F HA -0.474 4.175 4.527 0.203 0.000 0.067 24 F C -1.826 174.167 175.800 0.320 0.000 0.131 24 F CA -0.055 58.070 58.000 0.208 0.000 0.284 24 F CB -1.201 37.907 39.000 0.180 0.000 0.725 24 F HN -0.925 7.421 8.300 0.118 0.025 0.665 25 F N 0.947 121.214 119.950 0.528 0.000 2.415 25 F HA 0.043 4.690 4.527 0.201 0.000 0.348 25 F C -1.530 174.646 175.800 0.627 0.000 1.119 25 F CA -0.295 57.941 58.000 0.394 0.000 1.069 25 F CB 1.646 40.844 39.000 0.330 0.000 1.124 25 F HN -0.030 8.755 8.300 0.948 0.083 0.472 26 Y N 6.956 127.067 120.300 -0.314 0.000 2.532 26 Y HA 0.173 4.718 4.550 -0.008 0.000 0.318 26 Y C -1.908 173.801 175.900 -0.318 0.000 1.138 26 Y CA 0.529 58.555 58.100 -0.123 0.000 1.306 26 Y CB 0.755 39.327 38.460 0.187 0.000 1.106 26 Y HN 0.209 8.177 8.280 -0.521 0.000 0.588 27 T N -0.554 113.669 114.554 -0.553 0.000 3.507 27 T HA 0.022 4.228 4.350 -0.240 0.000 0.280 27 T C 0.248 174.794 174.700 -0.257 0.000 0.976 27 T CA 0.698 62.575 62.100 -0.372 0.000 1.096 27 T CB 0.653 69.270 68.868 -0.418 0.000 1.168 27 T HN -0.101 7.734 8.240 -0.675 0.000 0.463 28 D N 2.356 122.631 120.400 -0.209 0.000 2.123 28 D HA -0.142 4.473 4.640 -0.041 0.000 0.200 28 D C -0.383 175.864 176.300 -0.088 0.000 0.976 28 D CA 0.747 54.716 54.000 -0.052 0.000 0.831 28 D CB -0.317 40.542 40.800 0.098 0.000 0.974 28 D HN -0.371 7.813 8.370 -0.311 0.000 0.469 29 K N -2.560 117.746 120.400 -0.156 0.000 3.851 29 K HA -0.268 3.862 4.320 -0.317 0.000 0.284 29 K C -0.275 176.304 176.600 -0.036 0.000 1.048 29 K CA 0.309 56.478 56.287 -0.196 0.000 0.862 29 K CB -2.407 29.958 32.500 -0.226 0.000 1.439 29 K HN 0.004 8.150 8.250 -0.174 0.000 0.446 30 G N -1.853 106.985 108.800 0.063 0.000 3.440 30 G HA2 -0.049 3.944 3.960 0.055 0.000 0.263 30 G HA3 -0.049 3.979 3.960 0.114 0.000 0.263 30 G C -1.667 173.304 174.900 0.117 0.000 1.236 30 G CA 0.095 45.249 45.100 0.091 0.000 0.927 30 G HN 0.411 8.775 8.290 0.124 0.000 0.530 31 I N -3.941 116.679 120.570 0.084 0.000 3.399 31 I HA 0.036 4.263 4.170 0.095 0.000 0.322 31 I C -1.908 174.232 176.117 0.039 0.000 1.299 31 I CA -0.673 60.683 61.300 0.092 0.000 0.970 31 I CB 1.979 40.080 38.000 0.168 0.000 1.267 31 I HN -0.946 7.153 8.210 0.026 0.127 0.450 32 V N -4.752 115.191 119.914 0.049 0.000 1.333 32 V HA -0.233 3.930 4.120 0.072 0.000 0.084 32 V C -0.226 175.899 176.094 0.052 0.000 2.194 32 V CA 1.710 64.044 62.300 0.056 0.000 3.006 32 V CB -0.995 30.857 31.823 0.047 0.000 1.399 32 V HN 0.188 8.414 8.190 0.060 0.000 1.053 33 E N -2.521 117.708 120.200 0.048 0.000 2.340 33 E HA -0.030 4.343 4.350 0.039 0.000 0.194 33 E C 0.769 177.400 176.600 0.052 0.000 0.996 33 E CA 1.721 58.147 56.400 0.043 0.000 0.869 33 E CB 0.293 30.014 29.700 0.036 0.000 0.835 33 E HN 0.370 8.651 8.360 0.050 0.109 0.493 34 Q N -3.356 116.481 119.800 0.061 0.000 2.280 34 Q HA 0.208 4.586 4.340 0.063 0.000 0.228 34 Q C 0.276 176.322 176.000 0.077 0.000 0.857 34 Q CA 0.894 56.736 55.803 0.065 0.000 0.939 34 Q CB -0.040 28.735 28.738 0.062 0.000 1.114 34 Q HN -0.060 8.249 8.270 0.064 0.000 0.514 35 c N 0.296 118.944 118.600 0.079 0.000 2.791 35 c HA 0.296 5.008 4.570 0.083 -0.092 0.270 35 c C 0.531 174.689 174.090 0.114 0.000 1.257 35 c CA -0.424 55.958 56.329 0.087 0.000 1.699 35 c CB -0.977 41.576 42.510 0.071 0.000 1.904 35 c HN -0.185 8.089 8.230 0.073 0.000 0.603 36 c N -1.635 117.029 118.600 0.107 0.000 2.378 36 c HA 0.016 4.745 4.570 0.116 -0.090 0.389 36 c C 0.724 174.873 174.090 0.099 0.000 1.394 36 c CA 1.747 58.135 56.329 0.099 0.000 2.275 36 c CB -0.731 41.813 42.510 0.056 0.000 2.567 36 c HN 0.009 8.223 8.230 0.090 0.070 0.556 37 T N -0.837 113.769 114.554 0.087 0.000 3.037 37 T HA 0.091 4.440 4.350 -0.002 0.000 0.251 37 T C -0.501 174.311 174.700 0.187 0.000 1.079 37 T CA 1.119 63.265 62.100 0.076 0.000 1.067 37 T CB 0.483 69.374 68.868 0.038 0.000 0.948 37 T HN -0.034 8.254 8.240 0.079 0.000 0.496 38 S N -2.137 113.662 115.700 0.165 0.000 2.715 38 S HA 0.130 4.686 4.470 0.142 0.000 0.307 38 S C -1.491 173.158 174.600 0.081 0.000 1.119 38 S CA -1.783 56.492 58.200 0.126 0.000 0.937 38 S CB 2.061 65.305 63.200 0.072 0.000 1.150 38 S HN -0.718 7.672 8.310 0.133 0.000 0.521 39 I N -0.616 119.955 120.570 0.003 0.000 2.823 39 I HA -0.110 4.001 4.170 -0.097 0.000 0.290 39 I C -0.121 175.993 176.117 -0.006 0.000 1.091 39 I CA -0.671 60.597 61.300 -0.054 0.000 1.365 39 I CB -0.208 37.739 38.000 -0.090 0.000 1.427 39 I HN 0.057 8.270 8.210 0.004 0.000 0.583 40 c N 4.317 122.910 118.600 -0.012 0.000 3.002 40 c HA 0.277 4.875 4.570 0.045 0.000 0.298 40 c C -0.442 173.654 174.090 0.010 0.000 3.043 40 c CA -2.379 53.965 56.329 0.024 0.000 1.888 40 c CB 1.625 44.164 42.510 0.049 0.000 3.007 40 c HN 0.304 8.506 8.230 -0.046 0.000 0.425 41 S N 1.784 117.507 115.700 0.039 0.000 2.387 41 S HA 0.225 4.693 4.470 -0.003 0.000 0.211 41 S C 0.258 174.907 174.600 0.082 0.000 1.055 41 S CA -0.478 57.749 58.200 0.046 0.000 1.133 41 S CB 0.935 64.188 63.200 0.088 0.000 1.235 41 S HN 0.145 8.497 8.310 0.070 0.000 0.425 42 L N 6.011 127.227 121.223 -0.010 0.000 2.151 42 L HA -0.435 3.934 4.340 0.048 0.000 0.219 42 L C 0.944 177.900 176.870 0.143 0.000 1.083 42 L CA 3.427 58.276 54.840 0.016 0.000 0.782 42 L CB -0.059 41.930 42.059 -0.116 0.000 0.891 42 L HN 0.503 8.669 8.230 -0.106 0.000 0.439 43 Y N -1.015 119.299 120.300 0.023 0.000 2.097 43 Y HA -0.458 4.118 4.550 0.043 0.000 0.282 43 Y C 1.845 177.797 175.900 0.086 0.000 1.152 43 Y CA 3.211 61.337 58.100 0.044 0.000 1.136 43 Y CB -0.372 38.100 38.460 0.020 0.000 0.975 43 Y HN -0.029 8.371 8.280 0.248 0.029 0.498 44 Q N -1.261 118.673 119.800 0.224 0.000 2.046 44 Q HA -0.267 4.139 4.340 0.110 0.000 0.200 44 Q C 2.355 178.557 176.000 0.336 0.000 0.975 44 Q CA 3.018 58.942 55.803 0.201 0.000 0.836 44 Q CB -0.090 28.790 28.738 0.236 0.000 0.896 44 Q HN 0.068 8.420 8.270 0.264 0.076 0.428 45 L N -0.439 120.994 121.223 0.349 0.000 2.131 45 L HA -0.317 4.317 4.340 0.489 0.000 0.210 45 L C 2.204 179.275 176.870 0.335 0.000 1.092 45 L CA 2.600 57.661 54.840 0.367 0.000 0.759 45 L CB -0.013 42.160 42.059 0.190 0.000 0.903 45 L HN -0.401 7.983 8.230 0.256 0.000 0.435 46 E N -4.492 115.816 120.200 0.180 0.000 2.512 46 E HA -0.151 4.262 4.350 0.105 0.000 0.195 46 E C -0.033 176.591 176.600 0.039 0.000 1.083 46 E CA 1.338 57.785 56.400 0.079 0.000 0.873 46 E CB 0.105 29.791 29.700 -0.024 0.000 0.897 46 E HN 0.025 8.257 8.360 0.144 0.214 0.514 47 N N -2.500 116.250 118.700 0.084 0.000 2.187 47 N HA 0.016 4.727 4.740 -0.050 0.000 0.212 47 N C 0.234 175.731 175.510 -0.021 0.000 1.152 47 N CA 0.085 53.115 53.050 -0.034 0.000 0.872 47 N CB 0.657 39.063 38.487 -0.135 0.000 1.025 47 N HN -0.273 8.014 8.380 0.209 0.219 0.514 48 Y N -1.788 118.570 120.300 0.096 0.000 2.314 48 Y HA -0.119 4.539 4.550 0.181 0.000 0.294 48 Y C 0.153 176.205 175.900 0.253 0.000 1.119 48 Y CA 2.467 60.690 58.100 0.205 0.000 1.179 48 Y CB 0.602 39.231 38.460 0.283 0.000 1.025 48 Y HN -0.784 7.721 8.280 0.472 0.058 0.541 49 c N -0.550 118.277 118.600 0.378 0.000 2.500 49 c HA -0.025 4.778 4.570 0.388 0.000 0.367 49 c C -0.789 173.389 174.090 0.146 0.000 1.283 49 c CA -0.694 55.821 56.329 0.309 0.000 2.456 49 c CB 1.260 43.945 42.510 0.292 0.000 2.457 49 c HN 0.099 8.538 8.230 0.348 0.000 0.632 50 N N 0.000 118.766 118.700 0.111 0.000 0.000 50 N HA 0.000 4.743 4.740 0.006 0.000 0.000 50 N CA 0.000 53.073 53.050 0.039 0.000 0.000 50 N CB 0.000 38.504 38.487 0.028 0.000 0.000 50 N HN 0.000 8.465 8.380 0.142 0.000 0.000