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 2eya_1_A DATA FIRST_RESID 1 DATA SEQUENCE TTccPSIVAR SNFNVcRLPG TPEALcATYT GcIIIPGATc PGDYAN 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 T HA 0.000 4.381 4.350 0.052 0.000 0.228 1 T C 0.000 174.727 174.700 0.044 0.000 1.109 1 T CA 0.000 62.125 62.100 0.042 0.000 1.349 1 T CB 0.000 68.887 68.868 0.032 0.000 0.612 2 T N 6.864 121.455 114.554 0.061 0.000 2.770 2 T HA 0.666 5.221 4.350 0.027 -0.189 0.283 2 T C -0.721 173.971 174.700 -0.014 0.000 0.988 2 T CA -0.484 61.642 62.100 0.043 0.000 0.957 2 T CB 1.025 69.968 68.868 0.124 0.000 0.930 2 T HN 0.182 8.469 8.240 0.079 0.000 0.443 3 c N 8.042 126.615 118.600 -0.046 0.000 2.431 3 c HA 0.372 4.888 4.570 -0.090 0.000 0.321 3 c C -1.133 172.890 174.090 -0.113 0.000 1.202 3 c CA -0.675 55.616 56.329 -0.062 0.000 1.398 3 c CB 2.433 44.952 42.510 0.015 0.000 2.047 3 c HN 0.576 8.793 8.230 -0.021 0.000 0.465 4 c N 3.660 122.114 118.600 -0.243 0.000 2.454 4 c HA 0.369 4.775 4.570 -0.273 0.000 0.336 4 c C -2.387 171.492 174.090 -0.350 0.000 1.189 4 c CA -2.199 53.933 56.329 -0.329 0.000 1.877 4 c CB 1.856 44.079 42.510 -0.478 0.000 2.348 4 c HN 0.669 8.766 8.230 -0.221 0.000 0.508 5 P HA 0.026 4.183 4.420 -0.439 0.000 0.278 5 P C -1.175 175.966 177.300 -0.266 0.000 1.258 5 P CA -0.837 61.980 63.100 -0.470 0.000 0.811 5 P CB 0.842 32.153 31.700 -0.648 0.000 1.063 6 S N -1.293 114.288 115.700 -0.200 0.000 3.285 6 S HA -0.396 4.011 4.470 -0.106 0.000 0.852 6 S C 1.284 175.827 174.600 -0.095 0.000 1.066 6 S CA -0.167 57.957 58.200 -0.126 0.000 1.184 6 S CB 0.443 63.573 63.200 -0.115 0.000 0.953 6 S HN -0.147 8.107 8.310 -0.213 -0.072 0.299 7 I N 5.565 126.096 120.570 -0.065 0.000 2.335 7 I HA -0.412 3.736 4.170 -0.037 0.000 0.251 7 I C 1.362 177.468 176.117 -0.020 0.000 1.129 7 I CA 2.775 64.053 61.300 -0.037 0.000 1.402 7 I CB -0.248 37.737 38.000 -0.025 0.000 1.069 7 I HN 0.652 8.824 8.210 -0.063 0.000 0.424 8 V N -0.477 119.421 119.914 -0.026 0.000 2.379 8 V HA -0.396 3.724 4.120 0.001 0.000 0.245 8 V C 1.446 177.536 176.094 -0.007 0.000 1.044 8 V CA 3.356 65.649 62.300 -0.012 0.000 1.036 8 V CB -1.141 30.670 31.823 -0.019 0.000 0.664 8 V HN -0.530 7.614 8.190 -0.038 0.023 0.453 9 A N -0.585 122.213 122.820 -0.037 0.000 1.898 9 A HA -0.261 4.036 4.320 -0.038 0.000 0.216 9 A C 2.045 179.641 177.584 0.020 0.000 1.181 9 A CA 3.174 55.185 52.037 -0.043 0.000 0.620 9 A CB -0.580 18.355 19.000 -0.107 0.000 0.819 9 A HN -0.420 7.612 8.150 -0.057 0.083 0.442 10 R N -2.329 118.172 120.500 0.001 0.000 2.148 10 R HA -0.247 4.154 4.340 0.100 0.000 0.223 10 R C 1.651 178.057 176.300 0.178 0.000 1.088 10 R CA 2.530 58.676 56.100 0.076 0.000 0.985 10 R CB -0.498 29.795 30.300 -0.010 0.000 0.880 10 R HN 0.201 8.446 8.270 -0.042 0.000 0.451 11 S N -0.311 115.448 115.700 0.098 0.000 2.343 11 S HA -0.340 4.181 4.470 0.085 0.000 0.219 11 S C 1.653 176.316 174.600 0.105 0.000 1.033 11 S CA 4.393 62.644 58.200 0.086 0.000 1.014 11 S CB -0.241 62.988 63.200 0.048 0.000 0.915 11 S HN -0.160 8.058 8.310 0.055 0.125 0.435 12 N N 1.136 119.904 118.700 0.115 0.000 2.309 12 N HA -0.285 4.510 4.740 0.092 0.000 0.182 12 N C 1.995 177.611 175.510 0.175 0.000 1.018 12 N CA 2.553 55.681 53.050 0.130 0.000 0.876 12 N CB -0.514 38.062 38.487 0.149 0.000 0.972 12 N HN -0.527 7.912 8.380 0.097 0.000 0.434 13 F N 1.914 121.902 119.950 0.063 0.000 2.095 13 F HA -0.421 4.174 4.527 0.114 0.000 0.298 13 F C 0.975 176.805 175.800 0.051 0.000 1.104 13 F CA 3.866 61.908 58.000 0.070 0.000 1.232 13 F CB 0.309 39.334 39.000 0.040 0.000 0.987 13 F HN -0.252 8.144 8.300 0.308 0.089 0.475 14 N N -1.763 116.948 118.700 0.019 0.000 2.142 14 N HA -0.299 4.280 4.740 -0.268 0.000 0.186 14 N C 2.456 177.903 175.510 -0.104 0.000 1.023 14 N CA 2.717 55.710 53.050 -0.095 0.000 0.852 14 N CB -0.054 38.461 38.487 0.047 0.000 0.998 14 N HN -0.202 8.315 8.380 0.229 0.000 0.424 15 V N 0.671 120.566 119.914 -0.032 0.000 2.594 15 V HA -0.323 3.779 4.120 -0.030 0.000 0.253 15 V C 2.309 178.371 176.094 -0.055 0.000 1.069 15 V CA 3.565 65.848 62.300 -0.027 0.000 1.082 15 V CB -0.963 30.865 31.823 0.009 0.000 0.680 15 V HN -0.053 8.147 8.190 0.016 0.000 0.469 16 c N 0.833 119.387 118.600 -0.076 0.000 2.425 16 c HA -0.302 4.232 4.570 -0.060 0.000 0.277 16 c C 0.839 174.845 174.090 -0.141 0.000 1.280 16 c CA 2.644 58.918 56.329 -0.093 0.000 1.744 16 c CB -2.121 40.349 42.510 -0.068 0.000 1.989 16 c HN 0.262 8.227 8.230 -0.066 0.225 0.491 17 R N -1.894 118.479 120.500 -0.212 0.000 2.299 17 R HA 0.005 4.454 4.340 -0.164 -0.208 0.197 17 R C 2.708 178.940 176.300 -0.114 0.000 0.971 17 R CA 1.398 57.384 56.100 -0.190 0.000 1.030 17 R CB -0.393 29.744 30.300 -0.273 0.000 0.932 17 R HN -0.441 7.547 8.270 -0.266 0.123 0.477 18 L N 1.848 123.016 121.223 -0.092 0.000 1.994 18 L HA -0.174 4.132 4.340 -0.056 0.000 0.208 18 L C -1.069 175.772 176.870 -0.049 0.000 1.071 18 L CA 3.566 58.371 54.840 -0.059 0.000 0.745 18 L CB -1.381 40.651 42.059 -0.045 0.000 0.892 18 L HN -0.746 7.239 8.230 -0.101 0.184 0.431 19 P HA 0.026 4.426 4.420 -0.033 0.000 0.242 19 P C -0.921 176.354 177.300 -0.041 0.000 1.197 19 P CA 0.031 63.106 63.100 -0.040 0.000 0.765 19 P CB -0.074 31.601 31.700 -0.041 0.000 0.936 20 G N -2.217 106.555 108.800 -0.048 0.000 2.141 20 G HA2 -0.298 3.636 3.960 -0.043 0.000 0.195 20 G HA3 -0.298 3.641 3.960 -0.035 0.000 0.195 20 G C -0.381 174.491 174.900 -0.047 0.000 1.012 20 G CA -0.227 44.847 45.100 -0.043 0.000 0.696 20 G HN -0.515 7.529 8.290 -0.056 0.212 0.508 21 T N 3.652 118.169 114.554 -0.062 0.000 2.832 21 T HA 0.272 4.593 4.350 -0.050 0.000 0.296 21 T C -1.615 173.046 174.700 -0.066 0.000 0.968 21 T CA -1.701 60.361 62.100 -0.063 0.000 1.107 21 T CB 0.129 68.951 68.868 -0.077 0.000 0.916 21 T HN -0.525 7.673 8.240 -0.071 0.000 0.517 22 P HA -0.020 4.386 4.420 -0.023 0.000 0.264 22 P C 0.390 177.676 177.300 -0.024 0.000 1.183 22 P CA -0.039 63.047 63.100 -0.023 0.000 0.763 22 P CB 0.947 32.646 31.700 -0.002 0.000 0.807 23 E N 4.914 125.105 120.200 -0.015 0.000 2.085 23 E HA -0.434 3.831 4.350 -0.142 0.000 0.194 23 E C 1.914 178.601 176.600 0.144 0.000 0.994 23 E CA 3.759 60.162 56.400 0.005 0.000 0.801 23 E CB -0.057 29.677 29.700 0.056 0.000 0.743 23 E HN 0.580 8.936 8.360 -0.008 0.000 0.453 24 A N -0.272 122.619 122.820 0.119 0.000 1.933 24 A HA -0.180 4.243 4.320 0.172 0.000 0.218 24 A C 2.009 179.676 177.584 0.139 0.000 1.175 24 A CA 2.590 54.708 52.037 0.135 0.000 0.628 24 A CB -1.116 17.935 19.000 0.084 0.000 0.814 24 A HN 0.177 8.373 8.150 0.077 0.000 0.444 25 L N -0.821 120.462 121.223 0.099 0.000 1.989 25 L HA -0.466 3.927 4.340 0.089 0.000 0.211 25 L C 1.840 178.806 176.870 0.159 0.000 1.071 25 L CA 2.936 57.831 54.840 0.092 0.000 0.749 25 L CB -0.240 41.841 42.059 0.037 0.000 0.890 25 L HN -0.136 8.136 8.230 0.070 0.000 0.431 26 c N -3.050 115.647 118.600 0.162 0.000 2.422 26 c HA -0.298 4.445 4.570 0.289 0.000 0.279 26 c C 2.537 176.951 174.090 0.540 0.000 1.305 26 c CA 2.464 58.961 56.329 0.280 0.000 1.757 26 c CB -2.542 39.969 42.510 0.002 0.000 1.962 26 c HN -0.319 7.962 8.230 0.085 0.000 0.499 27 A N 1.133 124.279 122.820 0.544 0.000 1.930 27 A HA -0.124 4.325 4.320 0.214 0.000 0.217 27 A C 1.924 179.617 177.584 0.181 0.000 1.175 27 A CA 3.190 55.430 52.037 0.339 0.000 0.627 27 A CB -0.631 18.521 19.000 0.252 0.000 0.815 27 A HN 0.478 8.801 8.150 0.460 0.103 0.443 28 T N 0.570 115.237 114.554 0.188 0.000 2.867 28 T HA -0.275 4.136 4.350 0.102 0.000 0.268 28 T C 1.170 175.975 174.700 0.174 0.000 1.057 28 T CA 4.243 66.429 62.100 0.143 0.000 1.136 28 T CB -0.064 68.879 68.868 0.124 0.000 0.874 28 T HN -0.106 8.174 8.240 0.206 0.083 0.466 29 Y N 1.434 121.788 120.300 0.091 0.000 2.395 29 Y HA -0.140 4.444 4.550 0.056 0.000 0.293 29 Y C 0.545 176.489 175.900 0.073 0.000 1.123 29 Y CA 2.175 60.321 58.100 0.076 0.000 1.227 29 Y CB 0.590 39.099 38.460 0.082 0.000 1.012 29 Y HN -0.452 7.913 8.280 0.346 0.123 0.552 30 T N -5.355 109.184 114.554 -0.025 0.000 3.054 30 T HA 0.066 4.225 4.350 -0.318 0.000 0.255 30 T C 1.156 175.789 174.700 -0.111 0.000 1.035 30 T CA -0.225 61.788 62.100 -0.146 0.000 0.941 30 T CB 1.307 70.147 68.868 -0.046 0.000 1.026 30 T HN -0.606 7.563 8.240 0.135 0.153 0.533 31 G N 2.035 110.811 108.800 -0.039 0.000 2.225 31 G HA2 -0.411 3.569 3.960 0.033 0.000 0.264 31 G HA3 -0.411 3.545 3.960 -0.007 0.000 0.264 31 G C -1.662 173.261 174.900 0.038 0.000 1.060 31 G CA 0.407 45.510 45.100 0.005 0.000 0.833 31 G HN -0.447 7.793 8.290 -0.002 0.049 0.498 32 c N -0.363 118.231 118.600 -0.010 0.000 2.364 32 c HA 0.307 4.873 4.570 -0.006 0.000 0.356 32 c C -0.493 173.616 174.090 0.031 0.000 1.201 32 c CA -0.837 55.458 56.329 -0.056 0.000 2.227 32 c CB 1.312 43.613 42.510 -0.349 0.000 2.387 32 c HN 0.056 8.179 8.230 -0.006 0.103 0.546 33 I N 0.881 121.491 120.570 0.067 0.000 2.493 33 I HA 0.535 4.714 4.170 0.014 0.000 0.298 33 I C -1.886 174.238 176.117 0.011 0.000 0.998 33 I CA -1.590 59.727 61.300 0.028 0.000 1.137 33 I CB 2.993 40.975 38.000 -0.029 0.000 1.310 33 I HN 0.016 8.277 8.210 0.086 0.000 0.445 34 I N 4.183 124.761 120.570 0.013 0.000 2.405 34 I HA 0.331 4.651 4.170 0.032 -0.131 0.280 34 I C 0.097 176.221 176.117 0.012 0.000 1.027 34 I CA -1.093 60.223 61.300 0.026 0.000 1.161 34 I CB 0.415 38.444 38.000 0.047 0.000 1.300 34 I HN 0.159 8.373 8.210 0.007 0.000 0.463 35 I N 3.321 123.897 120.570 0.009 0.000 2.577 35 I HA 0.496 4.663 4.170 -0.006 0.000 0.305 35 I C -1.723 174.400 176.117 0.009 0.000 0.986 35 I CA -3.641 57.660 61.300 0.001 0.000 1.189 35 I CB 0.051 38.047 38.000 -0.007 0.000 1.355 35 I HN 0.246 8.465 8.210 0.016 0.000 0.476 36 P HA -0.095 4.332 4.420 0.011 0.000 0.221 36 P C -0.173 177.132 177.300 0.008 0.000 1.150 36 P CA 0.868 63.973 63.100 0.007 0.000 0.800 36 P CB 0.130 31.832 31.700 0.003 0.000 0.787 37 G N -1.506 107.297 108.800 0.005 0.000 2.594 37 G HA2 -0.083 3.881 3.960 0.006 0.000 0.243 37 G HA3 -0.083 3.880 3.960 0.004 0.000 0.243 37 G C -0.878 174.029 174.900 0.011 0.000 1.229 37 G CA -0.941 44.163 45.100 0.006 0.000 0.843 37 G HN -0.403 7.865 8.290 0.002 0.023 0.578 38 A N -1.756 121.071 122.820 0.012 0.000 2.379 38 A HA 0.304 4.635 4.320 0.019 0.000 0.236 38 A C -0.862 176.732 177.584 0.016 0.000 1.272 38 A CA 0.243 52.289 52.037 0.015 0.000 0.886 38 A CB 0.503 19.511 19.000 0.014 0.000 0.962 38 A HN 0.002 8.158 8.150 0.009 0.000 0.504 39 T N -0.999 113.563 114.554 0.014 0.000 3.172 39 T HA 0.081 4.441 4.350 0.016 0.000 0.320 39 T C -1.511 173.198 174.700 0.014 0.000 1.085 39 T CA -0.350 61.759 62.100 0.014 0.000 1.052 39 T CB 2.414 71.288 68.868 0.011 0.000 1.107 39 T HN -0.790 7.372 8.240 0.012 0.085 0.458 40 c N 6.128 124.739 118.600 0.019 0.000 2.366 40 c HA 0.431 5.013 4.570 0.020 0.000 0.345 40 c C -1.694 172.412 174.090 0.026 0.000 1.209 40 c CA -2.461 53.883 56.329 0.025 0.000 2.050 40 c CB -0.384 42.148 42.510 0.038 0.000 2.359 40 c HN 0.427 8.669 8.230 0.019 0.000 0.527 41 P HA 0.070 4.502 4.420 0.020 0.000 0.272 41 P C 0.551 177.875 177.300 0.039 0.000 1.223 41 P CA -0.434 62.684 63.100 0.029 0.000 0.784 41 P CB 0.736 32.452 31.700 0.027 0.000 0.923 42 G N 1.003 109.819 108.800 0.026 0.000 2.559 42 G HA2 -0.256 3.712 3.960 0.014 0.000 0.216 42 G HA3 -0.256 3.711 3.960 0.012 0.000 0.216 42 G C 1.442 176.359 174.900 0.028 0.000 1.126 42 G CA 1.355 46.466 45.100 0.019 0.000 0.778 42 G HN 0.351 8.653 8.290 0.020 0.000 0.543 43 D N 0.419 120.849 120.400 0.051 0.000 2.218 43 D HA -0.148 4.520 4.640 0.047 0.000 0.204 43 D C -0.047 176.333 176.300 0.133 0.000 0.976 43 D CA 2.695 56.739 54.000 0.074 0.000 0.853 43 D CB -0.044 40.801 40.800 0.076 0.000 0.939 43 D HN 0.376 8.708 8.370 0.047 0.067 0.481 44 Y N -3.052 117.230 120.300 -0.031 0.000 2.750 44 Y HA 0.119 4.643 4.550 -0.043 0.000 0.247 44 Y C -1.905 173.965 175.900 -0.051 0.000 1.098 44 Y CA -0.799 57.276 58.100 -0.042 0.000 1.120 44 Y CB 1.492 39.926 38.460 -0.043 0.000 1.210 44 Y HN -0.720 7.612 8.280 0.148 0.037 0.601 45 A N -0.144 122.671 122.820 -0.009 0.000 2.375 45 A HA 0.355 4.644 4.320 -0.052 0.000 0.291 45 A C -2.113 175.434 177.584 -0.062 0.000 1.160 45 A CA -0.653 51.365 52.037 -0.032 0.000 0.747 45 A CB 1.932 20.938 19.000 0.009 0.000 1.170 45 A HN -0.842 7.307 8.150 -0.002 0.000 0.458 46 N N 0.000 118.644 118.700 -0.093 0.000 1.763 46 N HA 0.000 4.708 4.740 -0.053 0.000 0.220 46 N CA 0.000 53.006 53.050 -0.074 0.000 0.885 46 N CB 0.000 38.427 38.487 -0.099 0.000 1.341 46 N HN 0.000 8.305 8.380 -0.125 0.000 0.667