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 2w9o_1_A DATA FIRST_RESID 1 DATA SEQUENCE AMDcTTGPcc RQcKLKPAGT TcWRTSVSSH YcTGRScEcP SYPGNG 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 4.320 4.320 0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 M N -1.640 117.959 119.600 -0.001 0.000 2.653 2 M HA 0.313 4.793 4.480 -0.001 0.000 0.259 2 M C -0.539 175.760 176.300 -0.000 0.000 1.244 2 M CA 1.246 56.545 55.300 -0.001 0.000 1.163 2 M CB -0.042 32.557 32.600 -0.002 0.000 1.309 2 M HN 0.153 8.443 8.290 -0.001 0.000 0.509 3 D N -0.920 119.481 120.400 0.000 0.000 2.800 3 D HA -0.238 4.403 4.640 0.002 0.000 0.232 3 D C -1.647 174.654 176.300 0.002 0.000 1.137 3 D CA 0.870 54.871 54.000 0.002 0.000 0.718 3 D CB -1.777 39.024 40.800 0.002 0.000 1.084 3 D HN -0.025 8.345 8.370 0.000 0.000 0.432 4 c N -0.705 117.896 118.600 0.001 0.000 3.220 4 c HA 0.088 4.659 4.570 0.002 0.000 0.352 4 c C -0.615 173.475 174.090 -0.000 0.000 1.031 4 c CA -1.011 55.319 56.329 0.001 0.000 1.338 4 c CB 0.473 42.983 42.510 -0.001 0.000 1.763 4 c HN -0.390 7.831 8.230 0.000 0.010 0.548 5 T N 8.297 122.852 114.554 0.002 0.000 2.932 5 T HA -0.080 4.270 4.350 -0.000 0.000 0.312 5 T C -0.805 173.894 174.700 -0.002 0.000 1.071 5 T CA 0.924 63.025 62.100 0.001 0.000 1.128 5 T CB 0.910 69.781 68.868 0.005 0.000 0.984 5 T HN -0.010 8.232 8.240 0.004 0.000 0.549 6 T N -0.161 114.389 114.554 -0.006 0.000 2.927 6 T HA 0.040 4.383 4.350 -0.011 0.000 0.286 6 T C 0.136 174.827 174.700 -0.015 0.000 1.040 6 T CA -1.208 60.885 62.100 -0.012 0.000 1.010 6 T CB 2.547 71.406 68.868 -0.016 0.000 1.177 6 T HN -0.044 8.192 8.240 -0.006 0.000 0.546 7 G N -0.904 107.881 108.800 -0.025 0.000 2.587 7 G HA2 -0.288 3.655 3.960 -0.029 0.000 0.212 7 G HA3 -0.288 3.642 3.960 -0.051 0.000 0.212 7 G C -2.907 171.977 174.900 -0.027 0.000 1.327 7 G CA -0.668 44.411 45.100 -0.034 0.000 0.898 7 G HN -0.085 8.189 8.290 -0.027 0.000 0.551 8 P HA -0.099 4.313 4.420 -0.015 0.000 0.271 8 P C -0.508 176.803 177.300 0.019 0.000 1.233 8 P CA 0.301 63.400 63.100 -0.002 0.000 0.795 8 P CB 0.495 32.210 31.700 0.026 0.000 0.936 9 c N -6.484 112.136 118.600 0.034 0.000 4.432 9 c HA -0.281 4.318 4.570 0.048 0.000 0.294 9 c C -0.178 173.928 174.090 0.027 0.000 1.398 9 c CA -0.192 56.161 56.329 0.040 0.000 1.988 9 c CB -2.588 39.952 42.510 0.050 0.000 1.251 9 c HN 0.377 8.631 8.230 0.039 0.000 0.791 10 c N -2.386 116.223 118.600 0.016 0.000 3.318 10 c HA 0.130 4.807 4.570 0.013 -0.099 0.329 10 c C -1.766 172.328 174.090 0.006 0.000 1.449 10 c CA -1.023 55.311 56.329 0.009 0.000 1.397 10 c CB 4.297 46.808 42.510 0.001 0.000 1.810 10 c HN -0.216 8.001 8.230 0.013 0.022 0.449 11 R N 1.455 121.958 120.500 0.004 0.000 3.172 11 R HA 0.027 4.367 4.340 -0.001 0.000 0.259 11 R C -2.090 174.210 176.300 0.001 0.000 1.618 11 R CA 0.353 56.454 56.100 0.002 0.000 1.047 11 R CB 0.793 31.098 30.300 0.008 0.000 1.438 11 R HN 0.384 8.583 8.270 0.004 0.073 0.427 12 Q N 3.898 123.696 119.800 -0.004 0.000 2.456 12 Q HA -0.210 4.126 4.340 -0.006 0.000 0.325 12 Q C -1.209 174.790 176.000 -0.002 0.000 1.453 12 Q CA 0.557 56.357 55.803 -0.004 0.000 0.848 12 Q CB -1.519 27.218 28.738 -0.002 0.000 1.123 12 Q HN 0.318 8.584 8.270 -0.007 0.000 0.374 13 c N -2.255 116.343 118.600 -0.003 0.000 4.432 13 c HA -0.222 4.347 4.570 -0.002 0.000 0.294 13 c C -1.189 172.902 174.090 0.001 0.000 1.398 13 c CA 0.365 56.693 56.329 -0.002 0.000 1.988 13 c CB -1.557 40.952 42.510 -0.002 0.000 1.251 13 c HN 0.243 8.470 8.230 -0.005 0.000 0.791 14 K N -0.763 119.639 120.400 0.003 0.000 2.615 14 K HA 0.183 4.506 4.320 0.006 0.000 0.249 14 K C -1.303 175.303 176.600 0.009 0.000 0.977 14 K CA -1.426 54.865 56.287 0.006 0.000 0.833 14 K CB 2.085 34.588 32.500 0.006 0.000 1.208 14 K HN -0.342 7.805 8.250 0.002 0.105 0.443 15 L N 0.735 121.965 121.223 0.012 0.000 2.483 15 L HA -0.050 4.461 4.340 0.017 -0.161 0.275 15 L C 0.042 176.924 176.870 0.020 0.000 1.220 15 L CA 0.374 55.225 54.840 0.017 0.000 0.833 15 L CB 0.398 42.469 42.059 0.019 0.000 1.102 15 L HN 0.128 8.364 8.230 0.011 0.000 0.490 16 K N 0.478 120.895 120.400 0.027 0.000 2.090 16 K HA 0.247 4.582 4.320 0.026 0.000 0.250 16 K C -1.500 175.121 176.600 0.035 0.000 1.004 16 K CA -2.707 53.598 56.287 0.031 0.000 0.919 16 K CB -0.853 31.670 32.500 0.038 0.000 1.045 16 K HN -0.242 8.025 8.250 0.029 0.000 0.471 17 P HA -0.153 4.284 4.420 0.028 0.000 0.265 17 P C -0.874 176.452 177.300 0.043 0.000 1.187 17 P CA 0.330 63.451 63.100 0.034 0.000 0.766 17 P CB 0.372 32.092 31.700 0.033 0.000 0.820 18 A N 3.204 126.047 122.820 0.037 0.000 2.548 18 A HA -0.174 4.176 4.320 0.049 0.000 0.247 18 A C 0.507 178.121 177.584 0.049 0.000 1.067 18 A CA 1.471 53.533 52.037 0.041 0.000 0.757 18 A CB -0.056 18.960 19.000 0.026 0.000 0.996 18 A HN 0.288 8.456 8.150 0.029 0.000 0.504 19 G N 2.572 111.416 108.800 0.074 0.000 2.145 19 G HA2 -0.352 3.641 3.960 0.056 0.000 0.176 19 G HA3 -0.352 3.658 3.960 0.084 0.000 0.176 19 G C -0.752 174.243 174.900 0.159 0.000 1.013 19 G CA -0.056 45.098 45.100 0.091 0.000 0.689 19 G HN 0.074 8.415 8.290 0.085 0.000 0.506 20 T N 1.861 116.515 114.554 0.165 0.000 2.927 20 T HA 0.306 4.739 4.350 0.138 0.000 0.281 20 T C -1.263 173.544 174.700 0.179 0.000 0.998 20 T CA -1.450 60.740 62.100 0.150 0.000 1.019 20 T CB 1.035 69.960 68.868 0.095 0.000 1.061 20 T HN -0.436 7.890 8.240 0.143 0.000 0.518 21 T N 0.691 115.291 114.554 0.077 0.000 2.889 21 T HA 0.027 4.215 4.350 -0.269 0.000 0.291 21 T C 0.097 174.786 174.700 -0.018 0.000 0.995 21 T CA -0.707 61.344 62.100 -0.082 0.000 1.092 21 T CB 0.464 69.266 68.868 -0.110 0.000 0.954 21 T HN 0.085 8.369 8.240 0.075 0.000 0.506 22 c N 8.502 127.075 118.600 -0.045 0.000 2.203 22 c HA 0.080 4.714 4.570 0.108 0.000 0.413 22 c C -0.704 173.501 174.090 0.191 0.000 1.054 22 c CA -0.524 55.860 56.329 0.092 0.000 1.496 22 c CB -2.857 39.736 42.510 0.137 0.000 1.573 22 c HN 0.241 8.353 8.230 -0.197 0.000 0.498 23 W N 6.381 127.645 121.300 -0.059 0.000 3.794 23 W HA -0.308 4.323 4.660 -0.048 0.000 0.441 23 W C -1.780 174.686 176.519 -0.088 0.000 1.789 23 W CA -0.384 56.927 57.345 -0.057 0.000 0.611 23 W CB -0.978 28.460 29.460 -0.037 0.000 2.886 23 W HN -0.388 7.911 8.180 0.199 0.000 0.701 24 R N 4.153 124.557 120.500 -0.160 0.000 2.522 24 R HA -0.144 4.027 4.340 -0.281 0.000 0.284 24 R C -0.450 175.574 176.300 -0.460 0.000 1.032 24 R CA 1.469 57.403 56.100 -0.277 0.000 1.049 24 R CB 0.255 30.451 30.300 -0.173 0.000 0.956 24 R HN -0.017 8.231 8.270 -0.037 0.000 0.422 25 T N 3.365 117.645 114.554 -0.457 0.000 2.652 25 T HA 0.010 4.132 4.350 -0.380 0.000 0.303 25 T C -0.700 173.790 174.700 -0.349 0.000 1.738 25 T CA -0.417 61.389 62.100 -0.491 0.000 0.969 25 T CB 0.562 68.904 68.868 -0.875 0.000 1.778 25 T HN 0.058 8.075 8.240 -0.372 0.000 0.494 26 S N 1.198 116.724 115.700 -0.291 0.000 2.602 26 S HA 0.115 4.477 4.470 -0.181 0.000 0.246 26 S C 0.112 174.597 174.600 -0.193 0.000 1.009 26 S CA 0.326 58.406 58.200 -0.200 0.000 1.052 26 S CB 0.104 63.219 63.200 -0.141 0.000 0.778 26 S HN 0.314 8.441 8.310 -0.304 0.000 0.455 27 V N -2.215 117.543 119.914 -0.259 0.000 3.307 27 V HA 0.116 4.156 4.120 -0.134 0.000 0.244 27 V C -0.339 175.646 176.094 -0.181 0.000 1.196 27 V CA 0.593 62.776 62.300 -0.194 0.000 1.132 27 V CB 1.051 32.752 31.823 -0.203 0.000 0.875 27 V HN -0.157 7.722 8.190 -0.352 0.100 0.468 28 S N -1.593 113.946 115.700 -0.268 0.000 2.240 28 S HA 0.026 4.315 4.470 -0.303 0.000 0.234 28 S C -1.493 172.787 174.600 -0.534 0.000 0.850 28 S CA -0.341 57.636 58.200 -0.371 0.000 1.015 28 S CB 0.763 63.762 63.200 -0.335 0.000 1.268 28 S HN -0.502 7.614 8.310 -0.322 0.000 0.384 29 S N 5.156 120.618 115.700 -0.396 0.000 2.465 29 S HA 0.099 4.392 4.470 -0.295 0.000 0.280 29 S C -0.928 173.528 174.600 -0.241 0.000 1.232 29 S CA 0.869 58.897 58.200 -0.287 0.000 1.066 29 S CB 0.371 63.495 63.200 -0.126 0.000 0.929 29 S HN 0.087 8.225 8.310 -0.286 0.000 0.494 30 H N 4.262 123.269 119.070 -0.105 0.000 2.959 30 H HA 0.297 4.927 4.556 0.123 0.000 0.296 30 H C -0.976 174.237 175.328 -0.193 0.000 1.421 30 H CA -1.208 54.834 56.048 -0.010 0.000 1.206 30 H CB 4.362 34.150 29.762 0.043 0.000 1.891 30 H HN -0.104 8.054 8.280 -0.203 0.000 0.573 31 Y N -3.348 117.077 120.300 0.209 0.000 2.689 31 Y HA 0.368 5.072 4.550 0.117 -0.085 0.333 31 Y C -1.354 174.602 175.900 0.094 0.000 1.190 31 Y CA -0.050 58.123 58.100 0.122 0.000 1.063 31 Y CB 4.647 43.160 38.460 0.088 0.000 1.294 31 Y HN 0.098 8.595 8.280 0.362 0.000 0.466 32 c N -1.730 117.029 118.600 0.265 0.000 2.362 32 c HA 0.406 5.053 4.570 0.128 0.000 0.363 32 c C 0.806 174.973 174.090 0.128 0.000 1.220 32 c CA -0.819 55.603 56.329 0.156 0.000 2.379 32 c CB 2.088 44.670 42.510 0.121 0.000 2.351 32 c HN 0.370 8.803 8.230 0.338 0.000 0.582 33 T N -1.063 113.542 114.554 0.085 0.000 2.815 33 T HA 0.070 4.565 4.350 0.059 -0.109 0.244 33 T C 1.269 175.996 174.700 0.046 0.000 1.040 33 T CA 1.174 63.310 62.100 0.060 0.000 1.176 33 T CB 0.983 69.880 68.868 0.048 0.000 0.880 33 T HN 0.513 8.800 8.240 0.077 0.000 0.414 34 G N -0.525 108.300 108.800 0.041 0.000 3.465 34 G HA2 -0.033 3.943 3.960 0.026 0.000 0.219 34 G HA3 -0.033 3.949 3.960 0.037 0.000 0.219 34 G C -0.971 173.944 174.900 0.026 0.000 0.984 34 G CA -0.163 44.956 45.100 0.032 0.000 0.864 34 G HN 0.129 8.444 8.290 0.043 0.000 0.485 35 R N -0.009 120.505 120.500 0.024 0.000 2.698 35 R HA 0.251 4.602 4.340 0.018 0.000 0.422 35 R C -1.432 174.880 176.300 0.019 0.000 1.073 35 R CA -0.308 55.804 56.100 0.019 0.000 1.054 35 R CB 0.743 31.052 30.300 0.015 0.000 1.373 35 R HN -0.342 7.944 8.270 0.026 0.000 0.593 36 S N -1.910 113.804 115.700 0.024 0.000 2.636 36 S HA 0.304 4.785 4.470 0.018 0.000 0.268 36 S C -1.860 172.755 174.600 0.025 0.000 1.159 36 S CA -0.471 57.742 58.200 0.022 0.000 0.815 36 S CB 2.375 65.589 63.200 0.024 0.000 1.130 36 S HN -0.345 7.982 8.310 0.028 0.000 0.471 37 c N -0.234 118.378 118.600 0.020 0.000 2.859 37 c HA 0.237 4.919 4.570 0.026 -0.097 0.256 37 c C -1.132 172.968 174.090 0.017 0.000 1.660 37 c CA -1.167 55.173 56.329 0.019 0.000 1.755 37 c CB -0.808 41.708 42.510 0.010 0.000 3.127 37 c HN 0.422 8.662 8.230 0.016 0.000 0.494 38 E N 0.053 120.266 120.200 0.021 0.000 2.191 38 E HA 0.201 4.556 4.350 0.009 0.000 0.274 38 E C -1.565 175.048 176.600 0.021 0.000 0.948 38 E CA -1.186 55.223 56.400 0.015 0.000 0.802 38 E CB 2.244 31.951 29.700 0.012 0.000 1.137 38 E HN -0.231 8.082 8.360 0.026 0.063 0.397 39 c N 5.225 123.832 118.600 0.010 0.000 2.248 39 c HA 0.561 5.139 4.570 0.014 0.000 0.320 39 c C -1.664 172.373 174.090 -0.089 0.000 1.065 39 c CA -3.035 53.296 56.329 0.003 0.000 1.558 39 c CB -1.343 41.211 42.510 0.073 0.000 1.787 39 c HN 0.389 8.622 8.230 0.005 0.000 0.426 40 P HA 0.033 4.322 4.420 -0.218 0.000 0.273 40 P C -1.218 175.794 177.300 -0.481 0.000 1.252 40 P CA 0.132 63.082 63.100 -0.251 0.000 0.809 40 P CB 0.783 32.424 31.700 -0.097 0.000 1.017 41 S N -2.311 113.049 115.700 -0.567 0.000 2.537 41 S HA 0.029 4.310 4.470 -0.316 0.000 0.246 41 S C -1.336 173.052 174.600 -0.354 0.000 1.036 41 S CA -0.036 57.923 58.200 -0.401 0.000 1.041 41 S CB -0.206 62.855 63.200 -0.232 0.000 0.799 41 S HN 0.069 7.947 8.310 -0.719 0.000 0.456 42 Y N 0.853 121.047 120.300 -0.176 0.000 2.335 42 Y HA 0.168 4.730 4.550 0.019 0.000 0.323 42 Y C -1.334 174.620 175.900 0.090 0.000 1.224 42 Y CA -2.885 55.198 58.100 -0.028 0.000 1.241 42 Y CB -0.028 38.411 38.460 -0.033 0.000 1.235 42 Y HN -0.549 7.372 8.280 -0.452 0.088 0.492 43 P HA 0.017 4.619 4.420 0.303 0.000 0.221 43 P C -0.645 176.812 177.300 0.263 0.000 1.150 43 P CA 0.453 63.713 63.100 0.267 0.000 0.800 43 P CB 0.847 32.650 31.700 0.172 0.000 0.787 44 G N -1.019 107.910 108.800 0.214 0.000 2.638 44 G HA2 0.089 4.101 3.960 0.086 0.000 0.302 44 G HA3 0.089 4.182 3.960 0.221 0.000 0.302 44 G C -2.057 172.917 174.900 0.124 0.000 1.365 44 G CA -0.415 44.780 45.100 0.159 0.000 0.987 44 G HN -0.520 7.867 8.290 0.210 0.029 0.495 45 N N 0.878 119.645 118.700 0.112 0.000 2.516 45 N HA -0.011 4.743 4.740 0.024 0.000 0.268 45 N C -0.610 174.909 175.510 0.014 0.000 1.096 45 N CA 0.320 53.418 53.050 0.080 0.000 0.954 45 N CB 2.136 40.719 38.487 0.159 0.000 1.676 45 N HN 0.142 8.585 8.380 0.105 0.000 0.490 46 G N 0.000 108.791 108.800 -0.016 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.943 3.960 -0.029 0.000 0.244 46 G CA 0.000 45.074 45.100 -0.043 0.000 0.502 46 G HN 0.000 8.283 8.290 -0.011 0.000 0.925