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 3egf_1_A DATA FIRST_RESID 1 DATA SEQUENCE NSYPGcPSSY DGYcLNGGVc MHIESLDSYT cNcVIGYSGD RcQTRDLRWW DATA SEQUENCE ELR 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 N HA 0.000 4.719 4.740 -0.034 0.000 0.220 1 N C 0.000 175.472 175.510 -0.063 0.000 1.280 1 N CA 0.000 53.023 53.050 -0.045 0.000 0.885 1 N CB 0.000 38.467 38.487 -0.033 0.000 1.341 2 S N -0.019 115.662 115.700 -0.033 0.000 2.526 2 S HA 0.259 4.673 4.470 -0.094 0.000 0.293 2 S C -1.866 172.771 174.600 0.061 0.000 1.092 2 S CA -0.207 57.970 58.200 -0.038 0.000 0.980 2 S CB 2.006 65.172 63.200 -0.057 0.000 1.048 2 S HN 0.241 8.544 8.310 -0.011 0.000 0.483 3 Y N 3.684 123.924 120.300 -0.099 0.000 2.470 3 Y HA 0.340 4.874 4.550 -0.027 0.000 0.341 3 Y C -2.874 173.031 175.900 0.009 0.000 1.021 3 Y CA -2.035 56.046 58.100 -0.032 0.000 1.025 3 Y CB 3.469 41.927 38.460 -0.003 0.000 1.266 3 Y HN 0.389 8.576 8.280 0.028 0.110 0.448 4 P HA 0.038 4.332 4.420 -0.211 0.000 0.271 4 P C -1.352 175.672 177.300 -0.461 0.000 1.233 4 P CA -0.019 62.803 63.100 -0.463 0.000 0.764 4 P CB 0.591 32.041 31.700 -0.416 0.000 0.825 5 G N 0.769 109.542 108.800 -0.045 0.000 2.596 5 G HA2 -0.098 3.906 3.960 0.074 0.000 0.296 5 G HA3 -0.098 4.024 3.960 0.270 0.000 0.296 5 G C -2.866 172.196 174.900 0.271 0.000 1.513 5 G CA 0.480 45.668 45.100 0.147 0.000 0.851 5 G HN -0.357 7.987 8.290 0.012 -0.047 0.548 6 c N 2.531 121.247 118.600 0.193 0.000 3.127 6 c HA 0.263 4.829 4.570 -0.006 0.000 0.378 6 c C -2.383 171.696 174.090 -0.019 0.000 0.961 6 c CA -1.941 54.426 56.329 0.063 0.000 1.266 6 c CB -0.515 42.016 42.510 0.035 0.000 1.594 6 c HN 0.201 8.514 8.230 0.138 0.000 0.571 7 P HA 0.184 4.568 4.420 -0.060 0.000 0.282 7 P C -0.362 176.866 177.300 -0.119 0.000 1.286 7 P CA -0.433 62.593 63.100 -0.123 0.000 0.777 7 P CB 0.783 32.365 31.700 -0.198 0.000 1.184 8 S N -1.797 113.826 115.700 -0.127 0.000 2.631 8 S HA 0.014 4.450 4.470 -0.056 0.000 0.217 8 S C 0.319 174.808 174.600 -0.184 0.000 0.958 8 S CA 0.493 58.631 58.200 -0.104 0.000 0.920 8 S CB -0.239 62.917 63.200 -0.072 0.000 0.776 8 S HN 0.059 8.296 8.310 -0.121 0.000 0.517 9 S N 0.807 116.286 115.700 -0.368 0.000 2.383 9 S HA -0.211 4.042 4.470 -0.362 0.000 0.229 9 S C -0.262 174.009 174.600 -0.549 0.000 1.030 9 S CA 2.171 60.026 58.200 -0.576 0.000 1.002 9 S CB 0.217 62.838 63.200 -0.965 0.000 0.829 9 S HN 0.117 8.114 8.310 -0.392 0.077 0.467 10 Y N -1.184 119.071 120.300 -0.074 0.000 2.956 10 Y HA 0.077 4.622 4.550 -0.009 0.000 0.381 10 Y C -1.079 174.813 175.900 -0.012 0.000 1.244 10 Y CA -1.089 57.004 58.100 -0.013 0.000 1.291 10 Y CB 1.546 40.051 38.460 0.075 0.000 1.454 10 Y HN -0.868 7.197 8.280 -0.356 0.002 0.797 11 D N -1.730 118.804 120.400 0.224 0.000 2.729 11 D HA 0.020 4.717 4.640 0.095 0.000 0.140 11 D C -0.151 176.197 176.300 0.080 0.000 1.073 11 D CA 0.879 54.942 54.000 0.106 0.000 1.511 11 D CB 0.135 40.967 40.800 0.053 0.000 1.590 11 D HN 0.027 8.578 8.370 0.303 0.000 0.741 12 G N 1.342 110.192 108.800 0.083 0.000 2.325 12 G HA2 -0.420 3.566 3.960 0.042 0.000 0.248 12 G HA3 -0.420 3.552 3.960 0.019 0.000 0.248 12 G C -0.576 174.350 174.900 0.043 0.000 1.108 12 G CA 0.073 45.201 45.100 0.047 0.000 0.881 12 G HN 0.429 8.779 8.290 0.100 0.000 0.494 13 Y N -2.675 117.595 120.300 -0.051 0.000 2.403 13 Y HA -0.351 4.138 4.550 -0.101 0.000 0.291 13 Y C -0.832 175.020 175.900 -0.080 0.000 1.143 13 Y CA 1.521 59.562 58.100 -0.099 0.000 1.257 13 Y CB 0.653 39.009 38.460 -0.173 0.000 0.984 13 Y HN 0.183 8.597 8.280 0.223 0.000 0.550 14 c N -1.777 116.892 118.600 0.115 0.000 2.329 14 c HA 0.177 4.774 4.570 0.047 0.000 0.329 14 c C -1.516 172.563 174.090 -0.019 0.000 1.275 14 c CA -1.055 55.298 56.329 0.040 0.000 1.726 14 c CB 0.721 43.246 42.510 0.026 0.000 2.291 14 c HN -0.440 7.831 8.230 0.108 0.023 0.514 15 L N 0.426 121.618 121.223 -0.052 0.000 2.279 15 L HA 0.221 4.521 4.340 -0.066 0.000 0.262 15 L C -0.248 176.537 176.870 -0.142 0.000 1.019 15 L CA -0.738 54.055 54.840 -0.078 0.000 0.823 15 L CB 1.897 43.915 42.059 -0.067 0.000 1.358 15 L HN -0.232 7.968 8.230 -0.051 0.000 0.432 16 N N -1.891 116.708 118.700 -0.167 0.000 1.823 16 N HA -0.286 4.312 4.740 -0.237 0.000 0.214 16 N C -0.588 174.765 175.510 -0.262 0.000 0.706 16 N CA 2.048 54.920 53.050 -0.296 0.000 4.239 16 N CB -0.680 37.446 38.487 -0.603 0.000 0.705 16 N HN 0.714 9.023 8.380 -0.119 0.000 0.239 17 G N 0.535 109.201 108.800 -0.225 0.000 3.112 17 G HA2 0.017 3.916 3.960 -0.102 0.000 0.234 17 G HA3 0.017 3.887 3.960 -0.150 0.000 0.234 17 G C -2.142 172.690 174.900 -0.112 0.000 3.847 17 G CA 0.109 45.121 45.100 -0.147 0.000 0.449 17 G HN 0.129 8.211 8.290 -0.215 0.079 0.332 18 G N -0.155 108.597 108.800 -0.080 0.000 2.949 18 G HA2 0.778 4.690 3.960 -0.056 0.000 0.285 18 G HA3 0.778 4.816 3.960 -0.060 -0.114 0.285 18 G C -1.853 173.024 174.900 -0.038 0.000 1.395 18 G CA -0.816 44.249 45.100 -0.058 0.000 0.901 18 G HN -0.491 7.756 8.290 -0.071 0.000 0.519 19 V N -2.034 117.858 119.914 -0.036 0.000 2.914 19 V HA 0.358 4.465 4.120 -0.022 0.000 0.314 19 V C -1.949 174.129 176.094 -0.027 0.000 1.084 19 V CA -1.178 61.104 62.300 -0.030 0.000 0.963 19 V CB 4.243 36.044 31.823 -0.036 0.000 1.025 19 V HN -0.041 8.352 8.190 -0.044 -0.230 0.432 20 c N 4.992 123.579 118.600 -0.021 0.000 2.388 20 c HA 0.368 5.029 4.570 -0.036 -0.113 0.362 20 c C -0.705 173.367 174.090 -0.031 0.000 1.266 20 c CA -1.275 55.037 56.329 -0.028 0.000 2.028 20 c CB -0.543 41.956 42.510 -0.019 0.000 2.440 20 c HN 0.181 8.400 8.230 -0.018 0.000 0.547 21 M N 6.617 126.196 119.600 -0.036 0.000 2.413 21 M HA 0.370 4.844 4.480 -0.010 0.000 0.287 21 M C -2.540 173.767 176.300 0.011 0.000 1.186 21 M CA -0.833 54.453 55.300 -0.022 0.000 0.927 21 M CB 3.058 35.620 32.600 -0.063 0.000 1.715 21 M HN 0.438 8.691 8.290 -0.063 0.000 0.478 22 H N 1.551 120.565 119.070 -0.093 0.000 2.505 22 H HA 0.289 4.649 4.556 -0.326 0.000 0.355 22 H C -1.090 174.130 175.328 -0.181 0.000 1.179 22 H CA -0.610 55.302 56.048 -0.227 0.000 1.343 22 H CB 2.778 32.387 29.762 -0.254 0.000 1.501 22 H HN 0.481 8.810 8.280 0.088 0.004 0.569 23 I N -0.227 119.827 120.570 -0.861 0.000 2.740 23 I HA 0.201 4.154 4.170 -0.361 0.000 0.303 23 I C -1.423 174.210 176.117 -0.806 0.000 1.044 23 I CA -0.915 60.024 61.300 -0.601 0.000 1.064 23 I CB 2.527 40.320 38.000 -0.345 0.000 1.249 23 I HN 0.804 8.133 8.210 -1.306 0.097 0.433 24 E N 0.695 120.658 120.200 -0.396 0.000 2.583 24 E HA 0.182 4.323 4.350 -0.348 0.000 0.213 24 E C 0.141 176.639 176.600 -0.170 0.000 0.989 24 E CA 0.432 56.666 56.400 -0.277 0.000 0.991 24 E CB 1.141 30.738 29.700 -0.171 0.000 1.040 24 E HN 0.392 8.594 8.360 -0.263 0.000 0.481 25 S N -0.278 115.323 115.700 -0.165 0.000 2.395 25 S HA -0.149 4.271 4.470 -0.083 0.000 0.225 25 S C -0.016 174.535 174.600 -0.082 0.000 1.027 25 S CA 2.771 60.910 58.200 -0.102 0.000 0.965 25 S CB 0.115 63.263 63.200 -0.087 0.000 0.812 25 S HN 0.073 8.207 8.310 -0.205 0.053 0.482 26 L N -0.797 120.366 121.223 -0.099 0.000 3.333 26 L HA 0.113 4.432 4.340 -0.035 0.000 0.299 26 L C -1.614 175.229 176.870 -0.044 0.000 1.256 26 L CA -0.182 54.626 54.840 -0.053 0.000 1.037 26 L CB 0.733 42.775 42.059 -0.028 0.000 1.423 26 L HN -0.654 7.487 8.230 -0.150 0.000 0.605 27 D N -2.297 118.038 120.400 -0.109 0.000 2.911 27 D HA -0.379 4.268 4.640 -0.165 -0.106 0.227 27 D C -1.413 174.899 176.300 0.019 0.000 1.164 27 D CA 1.111 55.077 54.000 -0.058 0.000 0.782 27 D CB -0.559 40.278 40.800 0.061 0.000 1.094 27 D HN 0.021 8.181 8.370 -0.164 0.112 0.425 28 S N -3.155 112.467 115.700 -0.131 0.000 2.693 28 S HA 0.006 4.586 4.470 0.182 0.000 0.276 28 S C -1.483 173.021 174.600 -0.161 0.000 1.192 28 S CA 0.492 58.687 58.200 -0.009 0.000 0.994 28 S CB 1.412 64.612 63.200 0.001 0.000 1.012 28 S HN -0.409 7.751 8.310 -0.213 0.022 0.550 29 Y N -0.005 120.290 120.300 -0.007 0.000 2.429 29 Y HA 0.161 4.715 4.550 0.005 0.000 0.342 29 Y C -0.502 175.104 175.900 -0.489 0.000 1.004 29 Y CA -0.258 57.711 58.100 -0.219 0.000 1.075 29 Y CB 3.317 41.474 38.460 -0.505 0.000 1.214 29 Y HN 0.398 8.834 8.280 0.260 0.000 0.455 30 T N 1.507 115.908 114.554 -0.256 0.000 2.742 30 T HA 0.504 4.963 4.350 -0.024 -0.124 0.282 30 T C -2.150 172.476 174.700 -0.123 0.000 1.025 30 T CA -2.163 59.852 62.100 -0.142 0.000 1.020 30 T CB 2.347 71.173 68.868 -0.070 0.000 1.317 30 T HN 0.799 8.939 8.240 -0.166 0.000 0.538 31 c N -0.129 118.464 118.600 -0.013 0.000 2.811 31 c HA 0.544 5.234 4.570 -0.033 -0.140 0.352 31 c C -1.094 172.967 174.090 -0.049 0.000 1.098 31 c CA -0.531 55.797 56.329 -0.003 0.000 1.295 31 c CB 3.640 46.210 42.510 0.100 0.000 1.758 31 c HN 0.009 8.241 8.230 0.003 0.000 0.488 32 N N 2.980 121.637 118.700 -0.072 0.000 2.477 32 N HA 0.240 4.888 4.740 -0.153 0.000 0.284 32 N C -1.978 173.470 175.510 -0.104 0.000 1.182 32 N CA -1.480 51.501 53.050 -0.115 0.000 0.949 32 N CB 1.789 40.210 38.487 -0.111 0.000 1.204 32 N HN 0.297 8.641 8.380 -0.061 0.000 0.526 33 c N -2.141 116.375 118.600 -0.140 0.000 3.418 33 c HA 0.251 4.785 4.570 -0.060 0.000 0.354 33 c C -2.154 171.913 174.090 -0.038 0.000 3.807 33 c CA -0.991 55.290 56.329 -0.080 0.000 1.406 33 c CB 2.955 45.434 42.510 -0.050 0.000 4.287 33 c HN 0.274 8.378 8.230 -0.210 0.000 0.497 34 V N -3.726 116.242 119.914 0.091 0.000 3.158 34 V HA 0.444 4.643 4.120 0.132 0.000 0.311 34 V C -1.928 174.399 176.094 0.389 0.000 1.181 34 V CA -3.168 59.245 62.300 0.187 0.000 1.054 34 V CB 3.107 35.026 31.823 0.159 0.000 1.085 34 V HN 0.169 8.461 8.190 0.170 0.000 0.446 35 I N 0.567 121.371 120.570 0.390 0.000 2.821 35 I HA -0.480 4.076 4.170 0.643 0.000 0.294 35 I C 0.858 177.150 176.117 0.292 0.000 1.210 35 I CA 1.617 63.156 61.300 0.398 0.000 1.430 35 I CB -1.058 37.074 38.000 0.219 0.000 1.356 35 I HN 0.372 8.752 8.210 0.284 0.000 0.563 36 G N 4.324 113.260 108.800 0.226 0.000 2.176 36 G HA2 -0.265 3.567 3.960 -0.184 0.000 0.232 36 G HA3 -0.265 3.542 3.960 -0.256 0.000 0.232 36 G C -1.678 172.886 174.900 -0.560 0.000 0.986 36 G CA 0.089 45.088 45.100 -0.168 0.000 0.643 36 G HN 0.139 8.621 8.290 0.320 0.000 0.522 37 Y N -1.756 118.788 120.300 0.407 0.000 2.409 37 Y HA 0.322 5.096 4.550 0.177 -0.118 0.321 37 Y C -2.191 173.615 175.900 -0.156 0.000 1.209 37 Y CA -0.676 57.524 58.100 0.167 0.000 1.086 37 Y CB 3.387 41.887 38.460 0.066 0.000 1.320 37 Y HN -0.096 8.533 8.280 0.662 0.049 0.440 38 S N -0.037 115.511 115.700 -0.252 0.000 2.715 38 S HA 0.133 4.338 4.470 -0.443 0.000 0.284 38 S C -1.515 172.883 174.600 -0.336 0.000 1.216 38 S CA -0.538 57.275 58.200 -0.645 0.000 0.970 38 S CB 2.198 64.302 63.200 -1.827 0.000 1.273 38 S HN 0.350 8.539 8.310 -0.035 0.101 0.509 39 G N 0.670 109.265 108.800 -0.342 0.000 2.408 39 G HA2 -0.274 3.614 3.960 -0.121 0.000 0.204 39 G HA3 -0.274 3.634 3.960 -0.086 0.000 0.204 39 G C -0.577 174.264 174.900 -0.097 0.000 1.186 39 G CA 0.164 45.175 45.100 -0.147 0.000 1.139 39 G HN 0.059 8.068 8.290 -0.469 0.000 0.563 40 D N 3.239 123.619 120.400 -0.033 0.000 2.312 40 D HA -0.043 4.604 4.640 0.012 0.000 0.211 40 D C 0.293 176.627 176.300 0.056 0.000 0.964 40 D CA 1.391 55.404 54.000 0.022 0.000 0.877 40 D CB 0.477 41.309 40.800 0.053 0.000 0.924 40 D HN 0.217 8.573 8.370 -0.023 0.000 0.515 41 R N -5.263 115.238 120.500 0.002 0.000 5.526 41 R HA 0.227 4.633 4.340 0.032 -0.047 0.096 41 R C -1.395 174.883 176.300 -0.037 0.000 1.019 41 R CA 0.945 57.051 56.100 0.010 0.000 0.836 41 R CB 0.825 31.136 30.300 0.020 0.000 1.241 41 R HN -0.503 7.717 8.270 -0.028 0.033 0.385 42 c N -1.378 117.213 118.600 -0.015 0.000 3.797 42 c HA 0.282 4.875 4.570 0.037 0.000 0.321 42 c C -0.154 174.012 174.090 0.126 0.000 2.729 42 c CA -0.338 56.011 56.329 0.035 0.000 1.592 42 c CB -1.289 41.189 42.510 -0.053 0.000 3.301 42 c HN 0.223 8.447 8.230 -0.010 0.000 0.365 43 Q N 1.272 121.111 119.800 0.066 0.000 2.096 43 Q HA -0.137 4.256 4.340 0.088 0.000 0.197 43 Q C 0.582 176.651 176.000 0.115 0.000 0.964 43 Q CA 2.398 58.248 55.803 0.077 0.000 0.838 43 Q CB 0.726 29.480 28.738 0.028 0.000 0.906 43 Q HN -0.098 8.183 8.270 0.019 0.000 0.444 44 T N 3.952 118.565 114.554 0.099 0.000 3.462 44 T HA -0.087 4.335 4.350 0.121 0.000 0.257 44 T C -0.961 173.851 174.700 0.187 0.000 1.015 44 T CA 0.845 63.029 62.100 0.141 0.000 1.135 44 T CB -1.611 67.347 68.868 0.151 0.000 1.061 44 T HN -0.350 7.920 8.240 0.050 0.000 0.772 45 R N 4.374 124.935 120.500 0.102 0.000 4.154 45 R HA 0.029 4.282 4.340 -0.341 -0.117 0.186 45 R C -0.943 175.270 176.300 -0.145 0.000 1.750 45 R CA -0.217 55.790 56.100 -0.154 0.000 1.431 45 R CB -1.092 29.138 30.300 -0.116 0.000 1.383 45 R HN 0.021 8.333 8.270 0.105 0.021 0.788 46 D N 0.907 121.326 120.400 0.032 0.000 2.566 46 D HA 0.107 4.696 4.640 -0.086 0.000 0.254 46 D C -0.861 175.371 176.300 -0.113 0.000 1.090 46 D CA -1.827 52.165 54.000 -0.014 0.000 1.034 46 D CB 3.725 44.549 40.800 0.040 0.000 1.434 46 D HN 0.073 8.563 8.370 0.264 0.039 0.509 47 L N -0.681 120.384 121.223 -0.264 0.000 1.913 47 L HA -0.081 4.114 4.340 -0.242 0.000 0.215 47 L C 1.066 177.370 176.870 -0.944 0.000 1.117 47 L CA 2.040 56.657 54.840 -0.372 0.000 0.798 47 L CB -0.236 41.688 42.059 -0.224 0.000 0.893 47 L HN 0.308 8.414 8.230 -0.207 0.000 0.440 48 R N -5.432 114.622 120.500 -0.744 0.000 2.362 48 R HA -0.336 3.743 4.340 -0.436 0.000 0.325 48 R C -0.811 174.842 176.300 -1.078 0.000 1.082 48 R CA 0.259 55.826 56.100 -0.888 0.000 0.940 48 R CB -1.570 28.043 30.300 -1.145 0.000 2.664 48 R HN -0.004 8.009 8.270 -0.428 0.000 0.501 49 W N 3.987 124.937 121.300 -0.583 0.000 2.812 49 W HA -0.217 4.226 4.660 -0.362 0.000 0.366 49 W C -0.443 175.980 176.519 -0.160 0.000 1.373 49 W CA 0.899 58.038 57.345 -0.344 0.000 1.374 49 W CB -0.353 29.010 29.460 -0.161 0.000 1.500 49 W HN 0.202 8.339 8.180 -0.071 0.000 0.568 50 W N 4.800 125.969 121.300 -0.218 0.000 2.300 50 W HA 0.249 4.823 4.660 -0.143 0.000 0.366 50 W C -1.683 174.620 176.519 -0.360 0.000 0.913 50 W CA -2.024 55.197 57.345 -0.206 0.000 2.200 50 W CB -0.768 28.638 29.460 -0.090 0.000 1.182 50 W HN -0.164 7.845 8.180 -0.285 0.000 0.586 51 E N -0.685 119.243 120.200 -0.452 0.000 2.407 51 E HA 0.512 4.673 4.350 -0.314 0.000 0.279 51 E C -2.358 173.638 176.600 -1.007 0.000 1.012 51 E CA -1.572 54.533 56.400 -0.493 0.000 0.800 51 E CB 3.658 33.232 29.700 -0.209 0.000 1.276 51 E HN -0.172 7.536 8.360 -0.988 0.059 0.452 52 L N -4.578 116.335 121.223 -0.517 0.000 2.415 52 L HA 0.707 4.822 4.340 -0.374 0.000 0.256 52 L C -1.088 175.743 176.870 -0.064 0.000 1.010 52 L CA -0.997 53.652 54.840 -0.317 0.000 0.826 52 L CB 3.435 45.398 42.059 -0.160 0.000 1.405 52 L HN 0.388 8.439 8.230 -0.299 0.000 0.410 53 R N 0.000 120.541 120.500 0.069 0.000 0.000 53 R HA 0.000 4.398 4.340 0.096 0.000 0.000 53 R CA 0.000 56.138 56.100 0.064 0.000 0.000 53 R CB 0.000 30.321 30.300 0.035 0.000 0.000 53 R HN 0.000 8.375 8.270 0.176 0.000 0.000