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 1e8q_1_A DATA FIRST_RESID 1 DATA SEQUENCE AScWAQSQGY NccNNPSSTK VEYTDASGQW GVQNGQWcGI DYSYGQ 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 4.360 4.320 0.067 0.000 0.244 1 A C 0.000 177.634 177.584 0.083 0.000 1.274 1 A CA 0.000 52.081 52.037 0.074 0.000 0.836 1 A CB 0.000 19.055 19.000 0.092 0.000 0.831 2 S N -2.249 113.508 115.700 0.094 0.000 3.047 2 S HA 0.073 4.627 4.470 0.108 -0.020 0.308 2 S C -1.026 173.580 174.600 0.009 0.000 1.245 2 S CA -0.830 57.419 58.200 0.080 0.000 1.109 2 S CB 1.107 64.344 63.200 0.062 0.000 1.417 2 S HN -0.068 8.306 8.310 0.107 0.000 0.555 3 c N 4.819 123.374 118.600 -0.075 0.000 2.262 3 c HA 0.067 4.241 4.570 -0.659 0.000 0.410 3 c C 2.056 175.945 174.090 -0.335 0.000 1.495 3 c CA 0.732 56.834 56.329 -0.378 0.000 1.410 3 c CB -1.450 40.875 42.510 -0.308 0.000 2.542 3 c HN 0.434 8.678 8.230 0.024 0.000 0.624 4 W N 4.867 126.088 121.300 -0.133 0.000 2.476 4 W HA -0.298 4.317 4.660 -0.075 0.000 0.281 4 W C -0.134 176.282 176.519 -0.171 0.000 1.230 4 W CA 1.189 58.455 57.345 -0.131 0.000 1.287 4 W CB -1.287 28.085 29.460 -0.147 0.000 1.108 4 W HN 0.376 7.718 8.180 -1.397 0.000 0.567 5 A N 0.056 122.630 122.820 -0.411 0.000 2.076 5 A HA -0.380 4.010 4.320 0.117 0.000 0.220 5 A C 1.549 179.127 177.584 -0.011 0.000 1.160 5 A CA 2.724 54.595 52.037 -0.276 0.000 0.653 5 A CB -1.237 17.177 19.000 -0.976 0.000 0.801 5 A HN 0.239 7.468 8.150 -1.536 0.000 0.455 6 Q N -0.780 118.970 119.800 -0.083 0.000 2.077 6 Q HA -0.410 3.940 4.340 0.017 0.000 0.206 6 Q C 2.007 178.056 176.000 0.082 0.000 0.989 6 Q CA 2.593 58.399 55.803 0.005 0.000 0.853 6 Q CB -0.922 27.798 28.738 -0.031 0.000 0.907 6 Q HN -0.472 7.525 8.270 -0.212 0.146 0.418 7 S N -0.814 114.946 115.700 0.099 0.000 2.400 7 S HA -0.302 4.220 4.470 0.086 0.000 0.234 7 S C 1.856 176.543 174.600 0.145 0.000 1.049 7 S CA 2.545 60.813 58.200 0.113 0.000 1.039 7 S CB -0.185 63.089 63.200 0.123 0.000 0.856 7 S HN -0.502 7.863 8.310 0.092 0.000 0.465 8 Q N -1.851 118.081 119.800 0.220 0.000 2.204 8 Q HA 0.000 4.472 4.340 0.220 0.000 0.198 8 Q C 0.968 177.124 176.000 0.260 0.000 0.946 8 Q CA 0.315 56.294 55.803 0.294 0.000 0.859 8 Q CB 1.432 30.454 28.738 0.473 0.000 0.946 8 Q HN -0.450 7.835 8.270 0.237 0.127 0.474 9 G N -3.695 105.252 108.800 0.246 0.000 2.148 9 G HA2 -0.250 3.717 3.960 0.012 0.000 0.120 9 G HA3 -0.250 3.741 3.960 0.052 0.000 0.120 9 G C -1.027 173.872 174.900 -0.002 0.000 1.034 9 G CA -0.367 44.778 45.100 0.075 0.000 0.710 9 G HN -0.258 8.116 8.290 0.281 0.084 0.495 10 Y N -0.743 119.602 120.300 0.074 0.000 2.392 10 Y HA -0.006 4.623 4.550 0.133 0.000 0.323 10 Y C -0.128 175.759 175.900 -0.022 0.000 1.291 10 Y CA -0.127 58.035 58.100 0.103 0.000 1.345 10 Y CB 1.758 40.389 38.460 0.286 0.000 1.320 10 Y HN -0.790 7.774 8.280 0.474 0.000 0.518 11 N N -0.294 118.491 118.700 0.141 0.000 2.383 11 N HA 0.033 4.750 4.740 -0.039 0.000 0.288 11 N C -0.905 174.501 175.510 -0.175 0.000 1.320 11 N CA -0.186 52.855 53.050 -0.014 0.000 0.941 11 N CB 1.049 39.544 38.487 0.014 0.000 1.078 11 N HN -0.127 8.411 8.380 0.262 0.000 0.509 12 c N -1.647 116.799 118.600 -0.257 0.000 2.701 12 c HA 0.291 4.724 4.570 -0.623 -0.237 0.336 12 c C 0.082 173.865 174.090 -0.510 0.000 1.123 12 c CA -1.017 54.974 56.329 -0.564 0.000 1.326 12 c CB 2.188 44.206 42.510 -0.820 0.000 1.833 12 c HN 0.081 8.209 8.230 -0.170 0.000 0.473 13 c N 5.754 124.070 118.600 -0.473 0.000 2.585 13 c HA -0.026 4.491 4.570 -0.088 0.000 0.406 13 c C -0.662 173.336 174.090 -0.152 0.000 1.312 13 c CA -0.181 56.029 56.329 -0.199 0.000 1.924 13 c CB -0.700 41.781 42.510 -0.048 0.000 2.578 13 c HN 0.333 8.131 8.230 -0.522 0.119 0.580 14 N N 3.664 122.399 118.700 0.058 0.000 2.497 14 N HA -0.226 4.858 4.740 0.573 0.000 0.268 14 N C -1.210 174.449 175.510 0.248 0.000 1.171 14 N CA 0.562 53.775 53.050 0.272 0.000 0.948 14 N CB 0.693 39.273 38.487 0.156 0.000 1.069 14 N HN 0.235 8.635 8.380 0.034 0.000 0.460 15 N N -1.998 116.887 118.700 0.307 0.000 2.556 15 N HA -0.241 4.562 4.740 0.105 0.000 0.288 15 N C -1.538 174.068 175.510 0.160 0.000 1.226 15 N CA 0.427 53.569 53.050 0.153 0.000 0.719 15 N CB -1.391 37.142 38.487 0.077 0.000 0.923 15 N HN 0.517 9.155 8.380 0.429 0.000 0.544 16 P HA -0.042 4.483 4.420 0.175 0.000 0.231 16 P C 0.893 178.304 177.300 0.185 0.000 1.168 16 P CA 1.254 64.475 63.100 0.203 0.000 0.779 16 P CB 0.350 32.217 31.700 0.278 0.000 0.844 17 S N -1.827 113.924 115.700 0.085 0.000 2.603 17 S HA -0.061 4.472 4.470 0.106 0.000 0.229 17 S C -0.085 174.558 174.600 0.072 0.000 0.972 17 S CA 1.551 59.773 58.200 0.037 0.000 0.935 17 S CB -0.869 62.269 63.200 -0.104 0.000 0.769 17 S HN 0.295 8.587 8.310 0.047 0.046 0.536 18 S N -0.082 115.669 115.700 0.086 0.000 3.073 18 S HA 0.248 4.764 4.470 0.077 0.000 0.252 18 S C -1.615 173.039 174.600 0.092 0.000 0.953 18 S CA 0.198 58.444 58.200 0.077 0.000 1.105 18 S CB 1.466 64.697 63.200 0.052 0.000 1.070 18 S HN -0.635 7.645 8.310 0.098 0.089 0.574 19 T N 4.451 119.076 114.554 0.119 0.000 2.963 19 T HA 0.125 4.539 4.350 0.106 0.000 0.343 19 T C -1.002 173.786 174.700 0.147 0.000 1.146 19 T CA -0.142 62.034 62.100 0.127 0.000 1.016 19 T CB 0.450 69.401 68.868 0.139 0.000 1.046 19 T HN -0.609 7.714 8.240 0.138 0.000 0.496 20 K N 6.311 126.787 120.400 0.126 0.000 2.477 20 K HA -0.247 4.149 4.320 0.126 0.000 0.275 20 K C -0.339 176.369 176.600 0.179 0.000 1.054 20 K CA 0.627 56.994 56.287 0.133 0.000 1.135 20 K CB 0.365 32.928 32.500 0.106 0.000 0.854 20 K HN 0.264 8.577 8.250 0.106 0.000 0.484 21 V N 5.237 125.268 119.914 0.194 0.000 2.521 21 V HA -0.091 4.450 4.120 0.323 -0.227 0.286 21 V C 0.320 176.577 176.094 0.272 0.000 1.034 21 V CA 0.780 63.236 62.300 0.261 0.000 1.045 21 V CB 0.142 32.102 31.823 0.228 0.000 0.974 21 V HN 0.261 8.550 8.190 0.166 0.000 0.480 22 E N 6.027 126.466 120.200 0.399 0.000 2.413 22 E HA 0.119 4.634 4.350 0.274 0.000 0.203 22 E C -0.921 175.990 176.600 0.518 0.000 0.957 22 E CA -0.100 56.549 56.400 0.415 0.000 0.950 22 E CB 1.046 30.998 29.700 0.421 0.000 0.957 22 E HN -0.058 8.613 8.360 0.518 0.000 0.497 23 Y N 1.397 121.848 120.300 0.252 0.000 2.519 23 Y HA 0.048 4.463 4.550 -0.226 0.000 0.324 23 Y C -1.382 174.462 175.900 -0.095 0.000 1.214 23 Y CA 0.064 58.010 58.100 -0.256 0.000 1.260 23 Y CB 2.868 40.563 38.460 -1.275 0.000 1.311 23 Y HN -0.724 7.914 8.280 0.598 0.000 0.505 24 T N 3.430 117.590 114.554 -0.657 0.000 4.328 24 T HA 0.252 4.741 4.350 -0.038 -0.162 0.356 24 T C -1.726 172.671 174.700 -0.505 0.000 0.889 24 T CA -0.403 61.507 62.100 -0.316 0.000 0.998 24 T CB 1.395 70.153 68.868 -0.183 0.000 1.122 24 T HN 0.169 7.431 8.240 -1.630 0.000 0.467 25 D N 5.193 125.414 120.400 -0.298 0.000 2.895 25 D HA 0.214 4.665 4.640 -0.315 0.000 0.320 25 D C -0.311 175.892 176.300 -0.162 0.000 1.249 25 D CA -0.426 53.405 54.000 -0.281 0.000 0.997 25 D CB 2.663 43.257 40.800 -0.344 0.000 1.430 25 D HN -0.101 8.238 8.370 -0.052 0.000 0.558 26 A N -0.257 122.481 122.820 -0.136 0.000 2.216 26 A HA -0.061 4.155 4.320 -0.172 0.000 0.214 26 A C -0.007 177.438 177.584 -0.233 0.000 1.160 26 A CA 2.348 54.294 52.037 -0.153 0.000 0.725 26 A CB -0.482 18.459 19.000 -0.098 0.000 0.784 26 A HN 0.185 8.261 8.150 -0.123 0.000 0.472 27 S N -3.219 112.356 115.700 -0.208 0.000 2.631 27 S HA 0.039 4.188 4.470 -0.536 0.000 0.217 27 S C 0.298 173.847 174.600 -1.750 0.000 0.958 27 S CA -0.014 57.819 58.200 -0.613 0.000 0.920 27 S CB 0.120 63.392 63.200 0.121 0.000 0.776 27 S HN -0.243 7.963 8.310 -0.023 0.089 0.517 28 G N 1.392 109.648 108.800 -0.906 0.000 2.709 28 G HA2 -0.356 2.865 3.960 -1.231 0.000 0.228 28 G HA3 -0.356 3.288 3.960 -0.526 0.000 0.228 28 G C -2.445 172.297 174.900 -0.263 0.000 1.215 28 G CA -0.232 44.395 45.100 -0.787 0.000 1.003 28 G HN -0.207 7.594 8.290 -0.500 0.188 0.584 29 Q N 0.957 120.740 119.800 -0.029 0.000 2.413 29 Q HA 0.347 4.926 4.340 0.398 0.000 0.276 29 Q C -1.343 175.014 176.000 0.595 0.000 1.099 29 Q CA -1.276 54.727 55.803 0.334 0.000 0.814 29 Q CB 4.739 33.588 28.738 0.186 0.000 1.379 29 Q HN 0.092 8.333 8.270 -0.048 0.000 0.436 30 W N -1.075 120.383 121.300 0.263 0.000 3.021 30 W HA 0.261 5.182 4.660 0.289 -0.087 0.337 30 W C -1.133 175.588 176.519 0.335 0.000 1.171 30 W CA -2.016 55.496 57.345 0.279 0.000 1.060 30 W CB 2.632 32.140 29.460 0.081 0.000 1.472 30 W HN -0.095 8.440 8.180 0.769 0.106 0.594 31 G N -3.691 105.509 108.800 0.667 0.000 2.612 31 G HA2 0.508 4.672 3.960 0.341 0.000 0.298 31 G HA3 0.508 4.773 3.960 0.510 0.000 0.298 31 G C -3.035 172.183 174.900 0.531 0.000 1.336 31 G CA -1.397 44.016 45.100 0.521 0.000 0.953 31 G HN -0.175 8.513 8.290 0.665 0.000 0.482 32 V N 1.739 121.800 119.914 0.245 0.000 2.435 32 V HA 0.316 4.305 4.120 -0.217 0.000 0.290 32 V C -0.822 175.238 176.094 -0.057 0.000 1.030 32 V CA -1.626 60.596 62.300 -0.129 0.000 0.881 32 V CB 1.606 33.181 31.823 -0.413 0.000 0.983 32 V HN 0.279 8.609 8.190 0.234 0.000 0.445 33 Q N 3.959 123.712 119.800 -0.078 0.000 2.320 33 Q HA 0.191 4.507 4.340 -0.039 0.000 0.272 33 Q C -1.035 174.929 176.000 -0.060 0.000 1.023 33 Q CA -0.808 54.971 55.803 -0.040 0.000 0.855 33 Q CB 3.771 32.515 28.738 0.010 0.000 1.367 33 Q HN -0.144 8.053 8.270 -0.121 0.000 0.406 34 N N 1.711 120.378 118.700 -0.055 0.000 2.778 34 N HA -0.304 4.408 4.740 -0.045 0.000 0.249 34 N C -1.058 174.401 175.510 -0.085 0.000 1.069 34 N CA 0.824 53.841 53.050 -0.054 0.000 0.831 34 N CB -0.192 38.273 38.487 -0.035 0.000 1.142 34 N HN 0.679 9.031 8.380 -0.046 0.000 0.573 35 G N -5.356 103.365 108.800 -0.132 0.000 2.160 35 G HA2 -0.352 3.525 3.960 -0.139 0.000 0.244 35 G HA3 -0.352 3.466 3.960 -0.237 0.000 0.244 35 G C -1.743 173.030 174.900 -0.213 0.000 1.022 35 G CA 0.129 45.119 45.100 -0.183 0.000 0.741 35 G HN 0.086 8.224 8.290 -0.136 0.070 0.508 36 Q N -3.487 116.190 119.800 -0.204 0.000 2.359 36 Q HA 0.309 4.556 4.340 -0.155 0.000 0.274 36 Q C -0.884 175.067 176.000 -0.082 0.000 1.074 36 Q CA -2.130 53.593 55.803 -0.134 0.000 0.810 36 Q CB 2.715 31.433 28.738 -0.034 0.000 1.342 36 Q HN -0.528 7.501 8.270 -0.183 0.132 0.427 37 W N 2.702 124.041 121.300 0.065 0.000 2.266 37 W HA 0.082 4.790 4.660 0.079 0.000 0.317 37 W C -0.132 176.531 176.519 0.241 0.000 1.310 37 W CA -0.442 56.989 57.345 0.144 0.000 1.207 37 W CB 1.217 30.781 29.460 0.173 0.000 1.199 37 W HN 0.223 8.506 8.180 0.172 0.000 0.544 38 c N -0.350 118.648 118.600 0.664 0.000 2.634 38 c HA 0.475 5.162 4.570 0.194 0.000 0.313 38 c C -0.886 173.255 174.090 0.085 0.000 1.198 38 c CA -2.813 53.675 56.329 0.265 0.000 1.605 38 c CB 3.538 46.109 42.510 0.102 0.000 2.196 38 c HN 0.133 8.916 8.230 0.920 0.000 0.486 39 G N 0.804 109.347 108.800 -0.429 0.000 2.333 39 G HA2 0.425 3.348 3.960 -1.728 0.000 0.290 39 G HA3 0.425 3.499 3.960 -1.477 0.000 0.290 39 G C -1.162 173.198 174.900 -0.900 0.000 1.150 39 G CA -1.017 43.348 45.100 -1.225 0.000 0.895 39 G HN 0.158 8.150 8.290 -0.391 0.063 0.444 40 I N 6.620 126.896 120.570 -0.491 0.000 2.352 40 I HA -0.092 3.992 4.170 -0.143 0.000 0.290 40 I C -1.574 174.590 176.117 0.078 0.000 1.036 40 I CA 0.444 61.698 61.300 -0.077 0.000 1.336 40 I CB 0.475 38.589 38.000 0.189 0.000 1.407 40 I HN -0.310 7.682 8.210 -0.363 0.000 0.497 41 D N 5.958 126.399 120.400 0.069 0.000 2.756 41 D HA 0.121 5.056 4.640 0.491 0.000 0.226 41 D C -0.795 175.773 176.300 0.446 0.000 1.186 41 D CA -1.255 52.917 54.000 0.287 0.000 0.845 41 D CB 3.326 44.130 40.800 0.007 0.000 1.610 41 D HN -0.075 8.306 8.370 0.018 0.000 0.465 42 Y N 3.482 123.885 120.300 0.172 0.000 2.286 42 Y HA -0.071 4.550 4.550 0.118 0.000 0.293 42 Y C 0.716 176.673 175.900 0.094 0.000 1.124 42 Y CA 1.535 59.708 58.100 0.120 0.000 1.178 42 Y CB 0.043 38.558 38.460 0.092 0.000 1.010 42 Y HN 0.344 8.897 8.280 0.454 0.000 0.536 43 S N -1.109 114.753 115.700 0.271 0.000 2.603 43 S HA -0.172 4.360 4.470 0.104 0.000 0.229 43 S C -1.241 173.428 174.600 0.115 0.000 0.972 43 S CA 0.991 59.280 58.200 0.147 0.000 0.935 43 S CB -0.030 63.251 63.200 0.134 0.000 0.769 43 S HN -0.220 8.417 8.310 0.306 -0.143 0.536 44 Y N 3.250 123.566 120.300 0.026 0.000 2.680 44 Y HA -0.231 4.290 4.550 -0.048 0.000 0.356 44 Y C -1.123 174.762 175.900 -0.025 0.000 1.122 44 Y CA 0.568 58.649 58.100 -0.031 0.000 1.509 44 Y CB -1.208 37.209 38.460 -0.072 0.000 1.245 44 Y HN -0.985 7.264 8.280 0.293 0.207 0.513 45 G N 6.439 114.971 108.800 -0.448 0.000 2.659 45 G HA2 0.160 3.956 3.960 -0.273 0.000 0.197 45 G HA3 0.160 3.739 3.960 -0.636 0.000 0.197 45 G C -0.786 173.868 174.900 -0.409 0.000 1.099 45 G CA 0.128 44.940 45.100 -0.480 0.000 0.759 45 G HN -0.048 8.120 8.290 -0.203 0.000 0.715 46 Q N 0.000 119.659 119.800 -0.234 0.000 2.315 46 Q HA 0.000 4.269 4.340 -0.118 0.000 0.214 46 Q CA 0.000 55.734 55.803 -0.114 0.000 1.022 46 Q CB 0.000 28.713 28.738 -0.042 0.000 1.108 46 Q HN 0.000 8.170 8.270 -0.167 0.000 0.481