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 2roo_1_A DATA FIRST_RESID 1 DATA SEQUENCE cGSKRAWcKE KKDcccGYNc VYAWYNQQSS cERKWKYLFT GEc 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 c HA 0.000 4.581 4.570 0.019 0.000 0.325 1 c C 0.000 174.099 174.090 0.015 0.000 1.270 1 c CA 0.000 56.347 56.329 0.030 0.000 1.963 1 c CB 0.000 42.529 42.510 0.033 0.000 2.134 2 G N 0.361 109.149 108.800 -0.020 0.000 2.364 2 G HA2 0.156 4.122 3.960 0.011 0.000 0.267 2 G HA3 0.156 4.201 3.960 -0.053 -0.117 0.267 2 G C -0.947 173.887 174.900 -0.110 0.000 1.233 2 G CA -0.136 44.944 45.100 -0.034 0.000 0.885 2 G HN 0.035 8.290 8.290 -0.059 0.000 0.490 3 S N 4.290 119.871 115.700 -0.198 0.000 2.690 3 S HA 0.164 4.176 4.470 -0.763 0.000 0.285 3 S C -0.528 173.749 174.600 -0.538 0.000 1.135 3 S CA -1.389 56.481 58.200 -0.549 0.000 1.020 3 S CB 2.674 65.596 63.200 -0.463 0.000 1.159 3 S HN 0.054 8.288 8.310 -0.126 0.000 0.534 4 K N 0.500 120.418 120.400 -0.804 0.000 2.504 4 K HA -0.376 4.019 4.320 -0.072 -0.118 0.278 4 K C 0.525 177.054 176.600 -0.119 0.000 1.025 4 K CA 1.292 57.434 56.287 -0.241 0.000 1.093 4 K CB -0.151 32.317 32.500 -0.054 0.000 0.873 4 K HN 0.196 7.601 8.250 -1.409 0.000 0.483 5 R N 4.438 124.915 120.500 -0.039 0.000 2.855 5 R HA -0.377 3.970 4.340 0.012 0.000 0.288 5 R C -2.228 174.066 176.300 -0.010 0.000 0.942 5 R CA 1.020 57.113 56.100 -0.011 0.000 0.705 5 R CB -1.647 28.647 30.300 -0.010 0.000 1.791 5 R HN 0.356 8.622 8.270 -0.007 0.000 0.478 6 A N 0.046 122.875 122.820 0.015 0.000 2.562 6 A HA 0.161 4.535 4.320 0.090 0.000 0.305 6 A C -2.246 175.401 177.584 0.105 0.000 1.059 6 A CA -0.550 51.522 52.037 0.058 0.000 0.835 6 A CB 2.142 21.147 19.000 0.007 0.000 1.299 6 A HN -0.418 7.743 8.150 0.018 0.000 0.392 7 W N 4.884 126.182 121.300 -0.003 0.000 2.314 7 W HA 0.497 5.468 4.660 0.020 -0.300 0.339 7 W C -0.201 176.330 176.519 0.020 0.000 1.293 7 W CA 0.644 57.996 57.345 0.012 0.000 1.288 7 W CB 0.518 29.983 29.460 0.010 0.000 1.186 7 W HN 0.077 8.455 8.180 0.330 0.000 0.566 8 c N 5.260 123.158 118.600 -1.169 0.000 2.719 8 c HA 0.411 4.497 4.570 -0.947 -0.084 0.327 8 c C -0.764 172.219 174.090 -1.845 0.000 1.238 8 c CA -3.075 52.543 56.329 -1.186 0.000 1.727 8 c CB 3.411 45.617 42.510 -0.506 0.000 2.256 8 c HN 0.018 7.600 8.230 -1.080 0.000 0.489 9 K N 1.460 121.155 120.400 -1.176 0.000 2.099 9 K HA -0.172 3.853 4.320 -0.492 0.000 0.203 9 K C -0.786 175.651 176.600 -0.271 0.000 1.047 9 K CA 2.110 58.050 56.287 -0.577 0.000 0.963 9 K CB 0.825 33.232 32.500 -0.155 0.000 0.759 9 K HN 0.809 9.020 8.250 -0.791 -0.436 0.451 10 E N -5.751 114.310 120.200 -0.231 0.000 2.391 10 E HA 0.133 4.413 4.350 -0.116 0.000 0.256 10 E C -0.129 176.404 176.600 -0.110 0.000 0.975 10 E CA -0.708 55.615 56.400 -0.128 0.000 0.881 10 E CB 2.191 31.848 29.700 -0.071 0.000 1.728 10 E HN -0.609 7.592 8.360 -0.264 0.000 0.446 11 K N 1.275 121.637 120.400 -0.064 0.000 2.057 11 K HA -0.218 4.083 4.320 -0.032 0.000 0.207 11 K C 1.443 178.029 176.600 -0.023 0.000 1.049 11 K CA 2.727 58.993 56.287 -0.035 0.000 0.931 11 K CB -0.259 32.229 32.500 -0.021 0.000 0.714 11 K HN 0.423 8.640 8.250 -0.056 0.000 0.440 12 K N -5.959 114.426 120.400 -0.025 0.000 2.444 12 K HA -0.048 4.276 4.320 0.007 0.000 0.193 12 K C -0.178 176.410 176.600 -0.021 0.000 1.024 12 K CA 0.616 56.897 56.287 -0.009 0.000 1.077 12 K CB -0.249 32.248 32.500 -0.005 0.000 0.833 12 K HN 0.059 8.290 8.250 -0.031 0.000 0.517 13 D N -1.082 119.281 120.400 -0.062 0.000 2.349 13 D HA 0.023 4.632 4.640 -0.051 0.000 0.224 13 D C -0.763 175.487 176.300 -0.084 0.000 1.029 13 D CA 0.572 54.517 54.000 -0.092 0.000 0.879 13 D CB 0.854 41.538 40.800 -0.193 0.000 0.906 13 D HN -0.656 7.464 8.370 -0.081 0.202 0.528 14 c N -1.795 116.782 118.600 -0.039 0.000 2.466 14 c HA 0.104 4.746 4.570 -0.035 -0.093 0.379 14 c C 0.562 174.711 174.090 0.098 0.000 1.251 14 c CA 0.239 56.578 56.329 0.017 0.000 2.263 14 c CB -0.479 42.074 42.510 0.072 0.000 2.511 14 c HN -0.766 7.389 8.230 -0.027 0.059 0.573 15 c N 3.960 122.634 118.600 0.124 0.000 2.796 15 c HA -0.221 4.421 4.570 0.120 0.000 0.394 15 c C 0.569 174.858 174.090 0.331 0.000 1.276 15 c CA 1.359 57.805 56.329 0.196 0.000 2.038 15 c CB 0.017 42.615 42.510 0.148 0.000 2.709 15 c HN 0.769 8.892 8.230 0.052 0.138 0.709 16 c N 1.807 120.540 118.600 0.222 0.000 2.611 16 c HA -0.152 4.457 4.570 0.065 0.000 0.416 16 c C 1.282 175.398 174.090 0.043 0.000 1.366 16 c CA 2.598 58.988 56.329 0.101 0.000 1.761 16 c CB -0.499 42.019 42.510 0.013 0.000 2.619 16 c HN 0.619 8.950 8.230 0.169 0.000 0.606 17 G N 5.016 113.748 108.800 -0.113 0.000 2.179 17 G HA2 -0.302 3.522 3.960 -0.226 0.000 0.260 17 G HA3 -0.302 3.443 3.960 -0.357 0.000 0.260 17 G C -1.209 173.508 174.900 -0.305 0.000 0.977 17 G CA 0.640 45.608 45.100 -0.219 0.000 0.641 17 G HN 0.497 8.748 8.290 -0.064 0.000 0.533 18 Y N -1.563 118.878 120.300 0.234 0.000 2.477 18 Y HA 0.272 5.070 4.550 0.184 -0.138 0.347 18 Y C -1.673 174.290 175.900 0.104 0.000 0.981 18 Y CA -1.234 56.965 58.100 0.164 0.000 1.033 18 Y CB 3.183 41.709 38.460 0.110 0.000 1.245 18 Y HN -0.397 7.930 8.280 0.184 0.063 0.455 19 N N -0.094 118.739 118.700 0.220 0.000 2.485 19 N HA 0.141 4.947 4.740 0.110 0.000 0.280 19 N C -1.644 173.919 175.510 0.087 0.000 1.205 19 N CA -2.192 50.935 53.050 0.127 0.000 0.959 19 N CB 2.735 41.285 38.487 0.105 0.000 1.206 19 N HN 0.765 9.178 8.380 0.232 0.106 0.545 20 c N 0.358 118.980 118.600 0.037 0.000 2.319 20 c HA 0.291 4.851 4.570 -0.017 0.000 0.335 20 c C -0.501 173.607 174.090 0.030 0.000 1.274 20 c CA -0.467 55.858 56.329 -0.006 0.000 1.806 20 c CB -0.684 41.784 42.510 -0.071 0.000 2.329 20 c HN 0.383 8.633 8.230 0.034 0.000 0.524 21 V N 8.617 128.559 119.914 0.046 0.000 2.448 21 V HA 0.259 4.443 4.120 0.106 0.000 0.295 21 V C -2.388 173.781 176.094 0.124 0.000 1.025 21 V CA -1.538 60.819 62.300 0.094 0.000 0.859 21 V CB 4.187 36.070 31.823 0.100 0.000 0.988 21 V HN 0.017 8.120 8.190 0.024 0.103 0.431 22 Y N 9.532 129.843 120.300 0.017 0.000 2.436 22 Y HA -0.018 4.517 4.550 -0.026 0.000 0.336 22 Y C -0.805 175.051 175.900 -0.073 0.000 1.049 22 Y CA -1.004 57.093 58.100 -0.006 0.000 1.294 22 Y CB 0.326 38.801 38.460 0.025 0.000 1.179 22 Y HN 0.422 8.856 8.280 0.255 0.000 0.520 23 A N 9.508 131.883 122.820 -0.741 0.000 3.095 23 A HA 0.348 3.674 4.320 -1.656 0.000 0.301 23 A C 0.156 176.733 177.584 -1.679 0.000 1.432 23 A CA -2.318 48.898 52.037 -1.369 0.000 1.140 23 A CB -1.455 17.051 19.000 -0.825 0.000 1.174 23 A HN 0.791 8.662 8.150 -0.465 0.000 0.546 24 W N 3.118 123.442 121.300 -1.628 0.000 2.325 24 W HA -0.273 3.804 4.660 -0.970 0.000 0.299 24 W C 0.229 176.411 176.519 -0.562 0.000 1.215 24 W CA 2.858 59.629 57.345 -0.957 0.000 1.244 24 W CB -1.397 27.821 29.460 -0.404 0.000 1.140 24 W HN -0.278 7.298 8.180 -1.006 0.000 0.523 25 Y N -2.947 116.424 120.300 -1.548 0.000 2.315 25 Y HA -0.349 3.289 4.550 -1.521 0.000 0.288 25 Y C 0.305 175.865 175.900 -0.568 0.000 1.154 25 Y CA 1.227 58.538 58.100 -1.315 0.000 1.229 25 Y CB -0.655 37.085 38.460 -1.201 0.000 0.980 25 Y HN -0.231 6.070 8.280 -3.279 0.012 0.540 26 N N -2.915 115.467 118.700 -0.530 0.000 2.390 26 N HA 0.051 4.697 4.740 -0.157 0.000 0.259 26 N C -1.194 174.173 175.510 -0.238 0.000 1.395 26 N CA -0.426 52.483 53.050 -0.235 0.000 0.852 26 N CB 1.567 40.003 38.487 -0.085 0.000 1.371 26 N HN -0.046 7.550 8.380 -1.034 0.164 0.491 27 Q N -0.882 118.728 119.800 -0.316 0.000 0.592 27 Q HA -0.509 3.710 4.340 -0.167 0.021 0.379 27 Q C -1.531 174.413 176.000 -0.094 0.000 1.075 27 Q CA 2.265 57.979 55.803 -0.147 0.000 0.308 27 Q CB -0.473 28.272 28.738 0.012 0.000 5.523 27 Q HN -0.574 7.314 8.270 -0.419 0.131 0.358 28 Q N -3.439 116.451 119.800 0.150 0.000 3.246 28 Q HA -0.327 4.321 4.340 0.513 0.000 0.025 28 Q C -1.345 174.794 176.000 0.231 0.000 1.717 28 Q CA 1.419 57.410 55.803 0.314 0.000 0.236 28 Q CB 0.291 29.172 28.738 0.238 0.000 0.610 28 Q HN 0.220 8.630 8.270 0.233 0.000 0.322 29 S N 0.023 115.892 115.700 0.282 0.000 2.454 29 S HA 0.786 5.429 4.470 0.076 -0.127 0.306 29 S C -0.671 173.934 174.600 0.008 0.000 1.100 29 S CA -0.846 57.402 58.200 0.080 0.000 1.087 29 S CB 2.459 65.660 63.200 0.002 0.000 1.019 29 S HN 0.355 8.949 8.310 0.474 0.000 0.480 30 S N 3.939 119.655 115.700 0.026 0.000 2.437 30 S HA 0.362 5.002 4.470 0.042 -0.145 0.305 30 S C 0.191 174.802 174.600 0.019 0.000 1.109 30 S CA -1.664 56.557 58.200 0.035 0.000 1.099 30 S CB 0.864 64.101 63.200 0.061 0.000 1.004 30 S HN 0.230 8.558 8.310 0.032 0.000 0.475 31 c N 5.968 124.568 118.600 -0.001 0.000 2.652 31 c HA 0.597 5.458 4.570 0.042 -0.266 0.412 31 c C -0.545 173.593 174.090 0.080 0.000 1.294 31 c CA 0.338 56.686 56.329 0.032 0.000 2.127 31 c CB -0.138 42.374 42.510 0.005 0.000 2.691 31 c HN 0.731 8.834 8.230 -0.014 0.118 0.615 32 E N 1.113 121.405 120.200 0.154 0.000 2.366 32 E HA 0.442 4.896 4.350 0.174 0.000 0.278 32 E C -1.692 175.063 176.600 0.259 0.000 0.923 32 E CA -1.758 54.746 56.400 0.173 0.000 0.761 32 E CB 3.770 33.521 29.700 0.084 0.000 1.231 32 E HN 0.530 9.167 8.360 0.166 -0.178 0.443 33 R N 1.991 122.639 120.500 0.246 0.000 3.325 33 R HA 0.020 4.541 4.340 -0.029 -0.198 0.269 33 R C 0.349 176.604 176.300 -0.074 0.000 1.073 33 R CA 0.982 57.090 56.100 0.014 0.000 1.142 33 R CB 0.958 31.143 30.300 -0.191 0.000 1.050 33 R HN 0.403 8.808 8.270 0.224 0.000 0.513 34 K N -3.967 116.271 120.400 -0.269 0.000 1.255 34 K HA -0.089 4.147 4.320 -0.140 0.000 1.058 34 K C -2.009 174.698 176.600 0.178 0.000 0.615 34 K CA -0.168 56.072 56.287 -0.079 0.000 0.786 34 K CB -0.179 32.352 32.500 0.053 0.000 3.529 34 K HN 0.196 8.065 8.250 -0.635 0.000 0.099 35 W N 1.961 123.322 121.300 0.103 0.000 3.539 35 W HA 0.179 4.845 4.660 0.011 0.000 0.233 35 W C 1.148 177.704 176.519 0.062 0.000 0.900 35 W CA 0.326 57.697 57.345 0.044 0.000 2.360 35 W CB -0.056 29.406 29.460 0.003 0.000 1.171 35 W HN 0.112 8.329 8.180 0.061 0.000 0.627 36 K N -0.708 119.876 120.400 0.306 0.000 2.147 36 K HA -0.307 4.039 4.320 0.043 0.000 0.205 36 K C 0.323 176.879 176.600 -0.073 0.000 1.049 36 K CA 2.070 58.375 56.287 0.031 0.000 0.936 36 K CB -0.255 32.170 32.500 -0.126 0.000 0.722 36 K HN -0.095 8.391 8.250 0.392 0.000 0.446 37 Y N -4.840 115.507 120.300 0.078 0.000 2.519 37 Y HA -0.149 4.446 4.550 0.074 0.000 0.311 37 Y C -0.513 175.465 175.900 0.131 0.000 1.207 37 Y CA 0.345 58.490 58.100 0.075 0.000 1.289 37 Y CB -0.683 37.793 38.460 0.027 0.000 1.059 37 Y HN -0.576 7.933 8.280 0.421 0.024 0.507 38 L N -1.060 120.320 121.223 0.262 0.000 2.388 38 L HA 0.188 4.718 4.340 0.317 0.000 0.264 38 L C -1.217 175.852 176.870 0.332 0.000 0.998 38 L CA -1.255 53.759 54.840 0.289 0.000 0.817 38 L CB 3.184 45.381 42.059 0.230 0.000 1.338 38 L HN -0.684 7.470 8.230 0.214 0.204 0.414 39 F N 2.322 122.301 119.950 0.049 0.000 2.602 39 F HA -0.129 4.409 4.527 0.020 0.000 0.367 39 F C 0.789 176.605 175.800 0.026 0.000 1.126 39 F CA 0.619 58.636 58.000 0.029 0.000 1.321 39 F CB 0.176 39.190 39.000 0.024 0.000 1.094 39 F HN -0.059 8.607 8.300 0.610 0.000 0.594 40 T N -1.608 112.997 114.554 0.085 0.000 13.374 40 T HA -0.429 3.922 4.350 0.002 0.000 0.418 40 T C -0.046 174.691 174.700 0.061 0.000 1.442 40 T CA 1.037 63.167 62.100 0.051 0.000 2.353 40 T CB -0.375 68.536 68.868 0.072 0.000 2.797 40 T HN 0.199 8.411 8.240 -0.046 0.000 0.579 41 G N 3.095 111.941 108.800 0.077 0.000 2.348 41 G HA2 -0.224 3.790 3.960 0.090 0.000 0.199 41 G HA3 -0.224 3.765 3.960 0.047 0.000 0.199 41 G C -2.019 172.893 174.900 0.021 0.000 1.235 41 G CA -0.603 44.533 45.100 0.060 0.000 1.264 41 G HN -0.200 8.143 8.290 0.089 0.000 0.543 42 E N -0.424 119.764 120.200 -0.021 0.000 6.527 42 E HA -0.353 3.958 4.350 -0.065 0.000 0.364 42 E C -0.183 176.411 176.600 -0.011 0.000 1.014 42 E CA 0.427 56.807 56.400 -0.033 0.000 1.129 42 E CB -0.977 28.709 29.700 -0.023 0.000 0.884 42 E HN -0.088 8.244 8.360 -0.047 0.000 0.312 43 c N 0.000 118.590 118.600 -0.016 0.000 2.653 43 c HA 0.000 4.581 4.570 0.019 0.000 0.325 43 c CA 0.000 56.334 56.329 0.009 0.000 1.963 43 c CB 0.000 42.525 42.510 0.025 0.000 2.134 43 c HN 0.000 8.206 8.230 -0.041 0.000 0.568