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 1ff7_1_A DATA FIRST_RESID 45 DATA SEQUENCE SDGDQcASSP cQNGGScKDQ LQSYIcFcLP AFEGRNcETH KDDGSA 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 45 S HA 0.000 4.479 4.470 0.015 0.000 0.327 45 S C 0.000 174.611 174.600 0.018 0.000 1.055 45 S CA 0.000 58.208 58.200 0.014 0.000 1.107 45 S CB 0.000 63.208 63.200 0.014 0.000 0.593 46 D N 2.124 122.534 120.400 0.016 0.000 2.365 46 D HA 0.030 4.682 4.640 0.020 0.000 0.237 46 D C -0.105 176.208 176.300 0.021 0.000 1.190 46 D CA 0.576 54.587 54.000 0.018 0.000 0.867 46 D CB 0.025 40.833 40.800 0.014 0.000 1.050 46 D HN 0.071 8.449 8.370 0.013 0.000 0.491 47 G N 2.984 111.801 108.800 0.029 0.000 2.539 47 G HA2 -0.120 3.854 3.960 0.023 0.000 0.138 47 G HA3 -0.120 3.855 3.960 0.024 0.000 0.138 47 G C -2.847 172.076 174.900 0.038 0.000 1.148 47 G CA 0.289 45.406 45.100 0.028 0.000 1.057 47 G HN -0.192 8.119 8.290 0.035 0.000 0.511 48 D N -0.332 120.088 120.400 0.033 0.000 2.425 48 D HA 0.042 4.712 4.640 0.049 0.000 0.240 48 D C -0.889 175.433 176.300 0.038 0.000 1.080 48 D CA -0.652 53.368 54.000 0.034 0.000 0.836 48 D CB 0.323 41.130 40.800 0.012 0.000 1.125 48 D HN 0.013 8.398 8.370 0.025 0.000 0.525 49 Q N 1.195 121.040 119.800 0.076 0.000 2.165 49 Q HA 0.139 4.511 4.340 0.054 0.000 0.245 49 Q C -1.230 174.699 176.000 -0.119 0.000 0.841 49 Q CA -0.150 55.711 55.803 0.096 0.000 1.078 49 Q CB -0.609 28.305 28.738 0.293 0.000 1.169 49 Q HN 0.349 8.686 8.270 0.112 0.000 0.475 50 c N -1.896 116.583 118.600 -0.202 0.000 3.144 50 c HA 0.205 4.412 4.570 -0.606 0.000 0.253 50 c C 0.204 174.172 174.090 -0.204 0.000 2.010 50 c CA -1.575 54.512 56.329 -0.403 0.000 1.698 50 c CB -1.370 40.876 42.510 -0.440 0.000 3.346 50 c HN -0.346 7.759 8.230 -0.092 0.070 0.449 51 A N 1.776 124.520 122.820 -0.127 0.000 2.411 51 A HA 0.009 4.285 4.320 -0.073 0.000 0.251 51 A C -0.576 176.963 177.584 -0.075 0.000 1.317 51 A CA 1.260 53.250 52.037 -0.079 0.000 0.904 51 A CB -0.370 18.601 19.000 -0.047 0.000 0.993 51 A HN 0.370 8.452 8.150 -0.113 0.000 0.504 52 S N -4.253 111.386 115.700 -0.101 0.000 3.021 52 S HA -0.003 4.433 4.470 -0.056 0.000 0.252 52 S C -0.489 174.061 174.600 -0.085 0.000 0.996 52 S CA -1.071 57.084 58.200 -0.075 0.000 1.084 52 S CB 0.588 63.751 63.200 -0.063 0.000 1.021 52 S HN -0.612 7.513 8.310 -0.146 0.098 0.566 53 S N 2.385 118.022 115.700 -0.105 0.000 3.527 53 S HA -0.146 4.261 4.470 -0.105 0.000 0.409 53 S C -0.885 173.654 174.600 -0.102 0.000 0.900 53 S CA 0.769 58.911 58.200 -0.095 0.000 1.320 53 S CB -0.798 62.369 63.200 -0.056 0.000 0.915 53 S HN 0.110 8.352 8.310 -0.114 0.000 0.575 54 P HA -0.064 4.310 4.420 -0.078 0.000 0.220 54 P C -1.107 176.160 177.300 -0.056 0.000 1.152 54 P CA 1.209 64.230 63.100 -0.133 0.000 0.812 54 P CB 0.820 32.338 31.700 -0.303 0.000 0.792 55 c N -2.048 116.511 118.600 -0.068 0.000 2.349 55 c HA 0.276 5.064 4.570 0.017 -0.207 0.361 55 c C -1.165 172.913 174.090 -0.019 0.000 1.189 55 c CA -0.649 55.671 56.329 -0.014 0.000 2.155 55 c CB 1.967 44.472 42.510 -0.009 0.000 2.336 55 c HN -0.179 7.959 8.230 -0.124 0.017 0.540 56 Q N -0.584 119.214 119.800 -0.003 0.000 3.252 56 Q HA 0.274 4.606 4.340 -0.013 0.000 0.324 56 Q C -0.806 175.178 176.000 -0.027 0.000 0.963 56 Q CA -1.216 54.586 55.803 -0.001 0.000 0.820 56 Q CB 3.752 32.510 28.738 0.033 0.000 1.497 56 Q HN 0.109 8.385 8.270 0.010 0.000 0.484 57 N N 0.083 118.781 118.700 -0.003 0.000 2.725 57 N HA -0.303 4.461 4.740 0.040 0.000 0.251 57 N C -0.609 174.736 175.510 -0.276 0.000 1.031 57 N CA 0.734 53.738 53.050 -0.077 0.000 0.720 57 N CB -1.145 37.331 38.487 -0.018 0.000 0.930 57 N HN 0.531 8.931 8.380 0.034 0.000 0.543 58 G N -5.851 102.861 108.800 -0.146 0.000 2.258 58 G HA2 -0.332 3.577 3.960 -0.085 0.000 0.274 58 G HA3 -0.332 3.528 3.960 -0.167 0.000 0.274 58 G C 0.177 174.984 174.900 -0.156 0.000 1.021 58 G CA 0.282 45.296 45.100 -0.143 0.000 0.798 58 G HN 0.014 8.257 8.290 -0.077 0.000 0.507 59 G N -1.259 107.461 108.800 -0.135 0.000 2.365 59 G HA2 -0.089 3.801 3.960 -0.116 0.000 0.249 59 G HA3 -0.089 3.869 3.960 -0.069 -0.039 0.249 59 G C -0.684 174.202 174.900 -0.023 0.000 1.288 59 G CA -0.316 44.731 45.100 -0.089 0.000 0.887 59 G HN -0.614 7.458 8.290 -0.119 0.147 0.524 60 S N 4.592 120.315 115.700 0.037 0.000 2.411 60 S HA 0.173 4.677 4.470 0.057 0.000 0.304 60 S C -0.590 174.104 174.600 0.157 0.000 1.098 60 S CA -0.175 58.088 58.200 0.105 0.000 1.068 60 S CB -0.353 62.947 63.200 0.166 0.000 1.032 60 S HN -0.154 8.184 8.310 0.047 0.000 0.511 61 c N 7.069 125.718 118.600 0.083 0.000 2.466 61 c HA 0.653 5.477 4.570 0.079 -0.207 0.379 61 c C -0.207 173.961 174.090 0.129 0.000 1.251 61 c CA -0.919 55.455 56.329 0.075 0.000 2.263 61 c CB 1.232 43.721 42.510 -0.036 0.000 2.511 61 c HN 0.487 8.741 8.230 0.041 0.000 0.573 62 K N 4.925 125.427 120.400 0.170 0.000 2.468 62 K HA 0.305 4.706 4.320 0.135 0.000 0.252 62 K C -1.845 174.850 176.600 0.158 0.000 0.932 62 K CA -1.010 55.387 56.287 0.183 0.000 0.794 62 K CB 3.792 36.490 32.500 0.330 0.000 1.241 62 K HN 0.687 8.941 8.250 0.168 0.097 0.428 63 D N 4.284 124.751 120.400 0.112 0.000 2.358 63 D HA -0.062 4.657 4.640 0.132 0.000 0.258 63 D C -1.127 175.234 176.300 0.101 0.000 1.223 63 D CA 0.694 54.757 54.000 0.104 0.000 0.886 63 D CB -0.224 40.614 40.800 0.063 0.000 1.120 63 D HN 0.228 8.651 8.370 0.089 0.000 0.482 64 Q N 1.352 121.214 119.800 0.103 0.000 2.873 64 Q HA 0.218 4.598 4.340 0.068 0.000 0.297 64 Q C -1.110 174.918 176.000 0.048 0.000 1.064 64 Q CA -1.787 54.058 55.803 0.070 0.000 0.816 64 Q CB 2.926 31.701 28.738 0.060 0.000 1.481 64 Q HN -0.139 8.210 8.270 0.131 0.000 0.488 65 L N -0.442 120.799 121.223 0.030 0.000 2.483 65 L HA -0.310 4.044 4.340 0.023 0.000 0.276 65 L C 0.664 177.540 176.870 0.010 0.000 1.213 65 L CA 1.756 56.607 54.840 0.019 0.000 0.843 65 L CB 0.458 42.524 42.059 0.012 0.000 1.107 65 L HN 0.098 8.346 8.230 0.030 0.000 0.487 66 Q N -0.181 119.626 119.800 0.011 0.000 2.026 66 Q HA -0.515 3.883 4.340 0.008 -0.053 0.307 66 Q C -0.320 175.686 176.000 0.010 0.000 2.333 66 Q CA 2.679 58.484 55.803 0.003 0.000 0.744 66 Q CB -0.993 27.736 28.738 -0.015 0.000 1.401 66 Q HN 0.216 8.656 8.270 0.014 -0.162 0.684 67 S N -1.097 114.587 115.700 -0.026 0.000 2.561 67 S HA 0.206 4.703 4.470 0.044 0.000 0.282 67 S C -0.936 173.662 174.600 -0.003 0.000 1.123 67 S CA -0.610 57.561 58.200 -0.049 0.000 1.011 67 S CB 2.191 65.259 63.200 -0.219 0.000 1.244 67 S HN -0.102 8.172 8.310 -0.048 0.007 0.503 68 Y N -3.121 117.160 120.300 -0.032 0.000 2.876 68 Y HA 0.599 5.271 4.550 -0.020 -0.135 0.318 68 Y C -1.695 174.155 175.900 -0.082 0.000 1.275 68 Y CA -1.922 56.155 58.100 -0.038 0.000 1.144 68 Y CB 2.516 40.957 38.460 -0.032 0.000 1.376 68 Y HN -0.221 7.593 8.280 -0.777 0.000 0.589 69 I N -1.499 119.144 120.570 0.122 0.000 2.692 69 I HA 0.300 4.298 4.170 -0.287 0.000 0.293 69 I C -2.389 173.600 176.117 -0.213 0.000 1.200 69 I CA -1.064 60.125 61.300 -0.185 0.000 1.036 69 I CB 4.261 42.093 38.000 -0.280 0.000 1.258 69 I HN -0.097 8.289 8.210 0.293 0.000 0.421 70 c N 7.619 126.024 118.600 -0.326 0.000 2.301 70 c HA 0.583 5.212 4.570 -0.104 -0.122 0.323 70 c C -0.560 173.283 174.090 -0.411 0.000 1.265 70 c CA -1.197 54.995 56.329 -0.229 0.000 1.503 70 c CB 0.201 42.697 42.510 -0.023 0.000 2.195 70 c HN 0.478 8.506 8.230 -0.337 0.000 0.477 71 F N 5.451 125.410 119.950 0.015 0.000 2.375 71 F HA 0.260 4.788 4.527 0.002 0.000 0.362 71 F C -0.454 175.327 175.800 -0.031 0.000 1.129 71 F CA -0.394 57.603 58.000 -0.004 0.000 1.154 71 F CB 0.002 38.998 39.000 -0.006 0.000 1.205 71 F HN 1.026 9.288 8.300 0.123 0.112 0.513 72 c N 3.183 121.832 118.600 0.083 0.000 2.711 72 c HA 0.282 4.817 4.570 -0.057 0.000 0.410 72 c C -0.975 173.133 174.090 0.031 0.000 1.553 72 c CA -1.526 54.801 56.329 -0.003 0.000 1.759 72 c CB 2.637 45.132 42.510 -0.026 0.000 2.077 72 c HN 0.452 8.721 8.230 0.064 0.000 0.483 73 L N 0.125 121.357 121.223 0.015 0.000 2.387 73 L HA 0.465 4.851 4.340 0.077 0.000 0.266 73 L C -0.102 176.861 176.870 0.156 0.000 1.059 73 L CA -2.397 52.505 54.840 0.104 0.000 0.801 73 L CB 0.233 42.380 42.059 0.146 0.000 1.223 73 L HN 0.203 8.380 8.230 -0.088 0.000 0.456 74 P HA -0.094 4.365 4.420 0.065 0.000 0.226 74 P C -0.367 176.964 177.300 0.051 0.000 1.153 74 P CA 1.586 64.730 63.100 0.073 0.000 0.777 74 P CB 0.177 31.907 31.700 0.050 0.000 0.794 75 A N -4.649 118.216 122.820 0.074 0.000 2.370 75 A HA 0.075 4.312 4.320 -0.137 0.000 0.238 75 A C -1.618 175.663 177.584 -0.506 0.000 1.289 75 A CA 0.072 52.021 52.037 -0.147 0.000 0.885 75 A CB -0.433 18.490 19.000 -0.128 0.000 0.961 75 A HN -0.002 8.200 8.150 0.173 0.052 0.499 76 F N -2.546 117.289 119.950 -0.193 0.000 2.565 76 F HA 0.420 4.926 4.527 -0.285 -0.150 0.313 76 F C -1.594 174.152 175.800 -0.090 0.000 1.091 76 F CA -0.538 57.344 58.000 -0.197 0.000 0.915 76 F CB 4.596 43.494 39.000 -0.169 0.000 1.208 76 F HN -0.609 7.702 8.300 0.170 0.091 0.453 77 E N 0.083 120.328 120.200 0.075 0.000 2.437 77 E HA 0.295 4.679 4.350 0.057 0.000 0.253 77 E C -1.706 174.934 176.600 0.067 0.000 0.905 77 E CA -1.545 54.887 56.400 0.054 0.000 0.871 77 E CB 3.461 33.167 29.700 0.011 0.000 1.649 77 E HN 0.995 9.270 8.360 0.043 0.111 0.422 78 G N -2.496 106.329 108.800 0.043 0.000 2.587 78 G HA2 -0.272 3.708 3.960 0.033 0.000 0.686 78 G HA3 -0.272 3.722 3.960 0.056 0.000 0.686 78 G C 0.422 175.343 174.900 0.034 0.000 1.236 78 G CA -0.372 44.754 45.100 0.042 0.000 0.820 78 G HN -0.083 8.225 8.290 0.030 0.000 0.645 79 R N 1.791 122.308 120.500 0.029 0.000 2.152 79 R HA -0.239 4.107 4.340 0.010 0.000 0.232 79 R C 0.155 176.476 176.300 0.034 0.000 1.117 79 R CA 1.886 57.999 56.100 0.022 0.000 0.981 79 R CB 0.471 30.785 30.300 0.023 0.000 0.870 79 R HN 0.207 8.529 8.270 0.029 -0.034 0.451 80 N N -3.064 115.665 118.700 0.048 0.000 2.622 80 N HA 0.271 5.053 4.740 0.071 0.000 0.304 80 N C -1.898 173.643 175.510 0.053 0.000 1.844 80 N CA -0.077 53.011 53.050 0.062 0.000 0.886 80 N CB 0.403 38.933 38.487 0.072 0.000 1.366 80 N HN -0.041 8.682 8.380 0.047 -0.314 0.491 81 c N -4.117 114.517 118.600 0.057 0.000 4.259 81 c HA -0.288 4.474 4.570 0.116 -0.122 0.294 81 c C -0.284 173.874 174.090 0.113 0.000 1.459 81 c CA 0.905 57.283 56.329 0.083 0.000 2.016 81 c CB -2.438 40.087 42.510 0.025 0.000 1.274 81 c HN -0.078 8.182 8.230 0.051 0.000 0.792 82 E N -3.956 116.302 120.200 0.096 0.000 2.403 82 E HA -0.211 4.201 4.350 0.103 0.000 0.188 82 E C -0.899 175.773 176.600 0.119 0.000 1.056 82 E CA 0.524 56.983 56.400 0.098 0.000 0.892 82 E CB 0.117 29.855 29.700 0.064 0.000 1.049 82 E HN 0.051 8.422 8.360 0.077 0.035 0.465 83 T N 2.264 116.904 114.554 0.144 0.000 2.991 83 T HA 0.285 4.703 4.350 0.114 0.000 0.303 83 T C -2.286 172.477 174.700 0.105 0.000 1.015 83 T CA -0.284 61.885 62.100 0.115 0.000 1.007 83 T CB 3.009 71.916 68.868 0.065 0.000 1.034 83 T HN -0.388 7.858 8.240 0.163 0.091 0.446 84 H N 7.315 126.354 119.070 -0.050 0.000 2.690 84 H HA 0.085 4.224 4.556 -0.696 0.000 0.314 84 H C 0.543 175.694 175.328 -0.296 0.000 1.069 84 H CA 0.048 55.880 56.048 -0.361 0.000 1.436 84 H CB 0.726 30.296 29.762 -0.320 0.000 1.462 84 H HN 0.522 8.903 8.280 0.168 0.000 0.511 85 K N 9.132 129.306 120.400 -0.377 0.000 2.715 85 K HA -0.098 4.359 4.320 -0.073 -0.181 0.248 85 K C -0.739 175.847 176.600 -0.023 0.000 1.276 85 K CA 0.390 56.590 56.287 -0.145 0.000 1.209 85 K CB -1.496 30.895 32.500 -0.181 0.000 1.509 85 K HN 0.073 7.728 8.250 -0.831 0.096 0.261 86 D N 0.671 121.120 120.400 0.082 0.000 2.271 86 D HA 0.004 4.681 4.640 0.061 0.000 0.206 86 D C 0.115 176.413 176.300 -0.004 0.000 0.967 86 D CA 0.698 54.725 54.000 0.044 0.000 0.867 86 D CB 1.149 41.926 40.800 -0.039 0.000 0.960 86 D HN -0.092 8.255 8.370 0.078 0.070 0.509 87 D N -1.526 118.870 120.400 -0.007 0.000 3.278 87 D HA -0.332 4.302 4.640 -0.010 0.000 0.233 87 D C -0.117 176.175 176.300 -0.014 0.000 1.149 87 D CA 0.988 54.982 54.000 -0.011 0.000 0.957 87 D CB -0.929 39.865 40.800 -0.010 0.000 0.913 87 D HN -0.059 8.309 8.370 -0.003 0.000 0.409 88 G N 0.777 109.567 108.800 -0.017 0.000 2.968 88 G HA2 0.117 4.066 3.960 -0.019 0.000 0.206 88 G HA3 0.117 4.062 3.960 -0.024 0.000 0.206 88 G C 0.556 175.448 174.900 -0.014 0.000 2.051 88 G CA 0.408 45.496 45.100 -0.019 0.000 0.773 88 G HN 0.051 8.332 8.290 -0.016 0.000 0.741 89 S N 0.185 115.877 115.700 -0.013 0.000 2.388 89 S HA 0.150 4.615 4.470 -0.009 0.000 0.223 89 S C 1.005 175.600 174.600 -0.007 0.000 1.034 89 S CA 0.895 59.089 58.200 -0.010 0.000 0.963 89 S CB 0.275 63.469 63.200 -0.010 0.000 0.827 89 S HN 0.291 8.591 8.310 -0.016 0.000 0.481 90 A N 0.000 122.816 122.820 -0.007 0.000 2.254 90 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 90 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 90 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 90 A HN 0.000 8.145 8.150 -0.009 0.000 0.486