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 2b66_1_T DATA FIRST_RESID 4 DATA SEQUENCE REcDYcGTDI EPGTGTMFVH KDGATTHFcS SKcENNADLX REARNLEWTD DATA SEQUENCE TAR 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.293 176.300 -0.012 0.000 0.893 4 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 4 R CB 0.000 30.329 30.300 0.049 0.000 0.687 5 E N -0.496 119.707 120.200 0.005 0.000 2.298 5 E HA 0.053 4.403 4.350 0.000 0.000 0.224 5 E C -1.429 175.192 176.600 0.035 0.000 1.146 5 E CA 0.201 56.595 56.400 -0.009 0.000 0.514 5 E CB 0.318 29.967 29.700 -0.085 0.000 0.962 5 E HN 0.580 nan 8.360 nan 0.000 0.431 6 c N 3.208 121.840 118.600 0.054 0.000 2.694 6 c HA -0.287 4.283 4.570 0.000 0.000 0.207 6 c C 1.461 175.542 174.090 -0.015 0.000 1.404 6 c CA 1.681 58.048 56.329 0.064 0.000 2.372 6 c CB -2.051 40.551 42.510 0.154 0.000 1.522 6 c HN 1.026 nan 8.230 nan 0.000 0.367 7 D N -0.352 120.073 120.400 0.041 0.000 4.082 7 D HA -0.364 4.276 4.640 0.000 0.000 0.219 7 D C 0.642 177.050 176.300 0.181 0.000 1.343 7 D CA 2.678 56.698 54.000 0.033 0.000 2.348 7 D CB -1.376 39.262 40.800 -0.270 0.000 1.236 7 D HN 0.761 nan 8.370 nan 0.000 0.406 8 Y N -0.240 120.034 120.300 -0.043 0.000 3.032 8 Y HA 0.132 4.682 4.550 0.000 0.000 0.232 8 Y C 0.905 176.839 175.900 0.056 0.000 1.099 8 Y CA 0.177 58.286 58.100 0.014 0.000 1.328 8 Y CB 0.545 39.016 38.460 0.019 0.000 1.432 8 Y HN 0.407 nan 8.280 nan 0.000 0.433 9 c N 3.568 122.325 118.600 0.262 0.000 2.250 9 c HA -0.001 4.569 4.570 0.000 0.000 0.442 9 c C 2.002 176.188 174.090 0.158 0.000 1.366 9 c CA 0.892 57.366 56.329 0.241 0.000 1.479 9 c CB -1.430 41.282 42.510 0.336 0.000 2.682 9 c HN 0.730 nan 8.230 nan 0.000 0.618 10 G N 4.894 113.762 108.800 0.113 0.000 2.501 10 G HA2 -0.055 3.905 3.960 0.000 0.000 0.220 10 G HA3 -0.055 3.905 3.960 0.000 0.000 0.220 10 G C 1.103 176.052 174.900 0.083 0.000 1.114 10 G CA 1.194 46.331 45.100 0.061 0.000 0.757 10 G HN 0.742 nan 8.290 nan 0.000 0.559 11 T N 0.307 114.937 114.554 0.127 0.000 6.291 11 T HA 0.287 4.637 4.350 0.000 0.000 0.394 11 T C 0.119 174.880 174.700 0.102 0.000 0.838 11 T CA 1.045 63.220 62.100 0.125 0.000 0.927 11 T CB -0.146 68.816 68.868 0.157 0.000 0.879 11 T HN 0.374 nan 8.240 nan 0.000 0.275 12 D N -1.797 118.668 120.400 0.109 0.000 3.344 12 D HA 0.371 5.011 4.640 0.000 0.000 0.303 12 D C -1.454 174.894 176.300 0.081 0.000 0.982 12 D CA -0.423 53.634 54.000 0.095 0.000 0.731 12 D CB 0.202 41.042 40.800 0.067 0.000 2.071 12 D HN 0.482 nan 8.370 nan 0.000 0.521 13 I N 0.440 121.053 120.570 0.073 0.000 2.746 13 I HA 0.412 4.582 4.170 0.000 0.000 0.290 13 I C -1.313 174.827 176.117 0.039 0.000 1.600 13 I CA -0.693 60.638 61.300 0.051 0.000 1.019 13 I CB 2.093 40.121 38.000 0.047 0.000 1.426 13 I HN 0.393 nan 8.210 nan 0.000 0.460 14 E N 3.235 123.450 120.200 0.025 0.000 7.513 14 E HA -0.047 4.303 4.350 0.000 0.000 0.298 14 E C -2.467 174.140 176.600 0.011 0.000 0.763 14 E CA -0.079 56.329 56.400 0.014 0.000 1.442 14 E CB -0.711 28.993 29.700 0.007 0.000 0.916 14 E HN 0.376 nan 8.360 nan 0.000 0.262 15 P HA -0.158 nan 4.420 nan 0.000 0.292 15 P C 1.019 178.320 177.300 0.003 0.000 1.777 15 P CA 1.244 64.347 63.100 0.004 0.000 1.489 15 P CB 0.398 32.099 31.700 0.001 0.000 0.626 16 G N -1.429 107.372 108.800 0.000 0.000 3.318 16 G HA2 0.035 3.995 3.960 0.000 0.000 0.212 16 G HA3 0.035 3.995 3.960 0.000 0.000 0.212 16 G C 0.821 175.718 174.900 -0.005 0.000 1.227 16 G CA 1.002 46.100 45.100 -0.003 0.000 1.438 16 G HN 0.738 nan 8.290 nan 0.000 0.525 17 T N -4.770 109.782 114.554 -0.003 0.000 3.550 17 T HA 0.477 4.827 4.350 0.000 0.000 0.261 17 T C 1.612 176.311 174.700 -0.001 0.000 0.990 17 T CA 1.168 63.265 62.100 -0.005 0.000 1.142 17 T CB 0.139 69.004 68.868 -0.005 0.000 1.173 17 T HN 1.632 nan 8.240 nan 0.000 0.405 18 G N 0.932 109.734 108.800 0.004 0.000 2.528 18 G HA2 0.107 4.067 3.960 0.000 0.000 0.262 18 G HA3 0.107 4.067 3.960 0.000 0.000 0.262 18 G C 0.015 174.921 174.900 0.011 0.000 1.200 18 G CA 0.607 45.715 45.100 0.014 0.000 0.951 18 G HN 1.620 nan 8.290 nan 0.000 0.566 19 T N -0.604 113.969 114.554 0.031 0.000 2.800 19 T HA 0.560 4.910 4.350 0.000 0.000 0.327 19 T C -1.198 173.557 174.700 0.091 0.000 1.838 19 T CA 0.463 62.578 62.100 0.026 0.000 1.024 19 T CB 0.767 69.615 68.868 -0.033 0.000 1.755 19 T HN 1.751 nan 8.240 nan 0.000 0.507 20 M N 3.392 123.051 119.600 0.099 0.000 2.106 20 M HA 0.525 5.005 4.480 0.000 0.000 0.288 20 M C -1.186 175.259 176.300 0.241 0.000 0.941 20 M CA -0.703 54.721 55.300 0.207 0.000 0.934 20 M CB 0.612 33.352 32.600 0.234 0.000 1.551 20 M HN 0.444 nan 8.290 nan 0.000 0.437 21 F N 2.787 122.929 119.950 0.320 0.000 2.228 21 F HA 0.647 5.174 4.527 0.000 0.000 0.280 21 F C 0.825 176.732 175.800 0.178 0.000 1.235 21 F CA 0.000 58.164 58.000 0.273 0.000 1.235 21 F CB 0.775 40.011 39.000 0.394 0.000 1.506 21 F HN 0.606 nan 8.300 nan 0.000 0.502 22 V N -1.367 118.801 119.914 0.424 0.000 3.088 22 V HA 0.440 4.560 4.120 0.000 0.000 0.272 22 V C -1.564 174.583 176.094 0.088 0.000 1.611 22 V CA -1.041 61.351 62.300 0.152 0.000 0.990 22 V CB 1.183 33.071 31.823 0.107 0.000 1.234 22 V HN 1.140 nan 8.190 nan 0.000 0.453 23 H N 1.188 120.265 119.070 0.011 0.000 2.869 23 H HA 0.792 5.348 4.556 0.000 0.000 0.342 23 H C -0.431 174.889 175.328 -0.012 0.000 1.250 23 H CA -0.556 55.480 56.048 -0.020 0.000 1.217 23 H CB 1.639 31.380 29.762 -0.035 0.000 1.917 23 H HN 0.944 nan 8.280 nan 0.000 0.586 24 K N -0.534 120.018 120.400 0.254 0.000 2.154 24 K HA 0.177 4.497 4.320 0.000 0.000 0.264 24 K C -0.776 175.930 176.600 0.176 0.000 1.008 24 K CA 0.227 56.595 56.287 0.135 0.000 0.937 24 K CB 0.162 32.724 32.500 0.104 0.000 1.002 24 K HN 0.873 nan 8.250 nan 0.000 0.469 25 D N 0.869 121.298 120.400 0.049 0.000 3.129 25 D HA -0.092 4.548 4.640 0.000 0.000 0.212 25 D C 0.342 176.638 176.300 -0.006 0.000 1.080 25 D CA 1.331 55.361 54.000 0.050 0.000 0.914 25 D CB -1.314 39.560 40.800 0.123 0.000 1.083 25 D HN 0.909 nan 8.370 nan 0.000 0.439 26 G N -1.216 107.540 108.800 -0.074 0.000 2.175 26 G HA2 -0.093 3.867 3.960 0.000 0.000 0.265 26 G HA3 -0.093 3.867 3.960 0.000 0.000 0.265 26 G C 0.716 175.517 174.900 -0.165 0.000 0.979 26 G CA 1.112 46.156 45.100 -0.094 0.000 0.663 26 G HN 1.171 nan 8.290 nan 0.000 0.533 27 A N -0.946 121.677 122.820 -0.328 0.000 2.250 27 A HA 0.969 5.289 4.320 0.000 0.000 0.283 27 A C 0.900 177.964 177.584 -0.867 0.000 1.206 27 A CA 1.232 52.946 52.037 -0.539 0.000 0.840 27 A CB 0.685 19.558 19.000 -0.211 0.000 1.220 27 A HN 1.970 nan 8.150 nan 0.000 0.505 28 T N -4.475 109.756 114.554 -0.538 0.000 2.626 28 T HA 0.695 5.045 4.350 0.000 0.000 0.299 28 T C -0.661 173.990 174.700 -0.082 0.000 1.181 28 T CA 0.228 62.157 62.100 -0.285 0.000 1.053 28 T CB 1.203 69.873 68.868 -0.329 0.000 1.566 28 T HN 2.123 nan 8.240 nan 0.000 0.486 29 T N -1.098 113.320 114.554 -0.227 0.000 3.856 29 T HA 0.197 4.547 4.350 0.000 0.000 0.163 29 T C -0.586 173.947 174.700 -0.279 0.000 0.503 29 T CA -0.697 61.234 62.100 -0.281 0.000 0.915 29 T CB -2.114 66.837 68.868 0.138 0.000 1.363 29 T HN 0.977 nan 8.240 nan 0.000 0.523 30 H N 0.887 119.831 119.070 -0.209 0.000 2.983 30 H HA 0.576 5.132 4.556 0.000 0.000 0.361 30 H C -0.131 175.029 175.328 -0.280 0.000 1.145 30 H CA 0.708 56.681 56.048 -0.126 0.000 1.404 30 H CB 0.432 30.135 29.762 -0.098 0.000 1.356 30 H HN 0.517 nan 8.280 nan 0.000 0.612 31 F N -1.765 118.305 119.950 0.200 0.000 2.923 31 F HA 0.374 4.901 4.527 0.000 0.000 0.323 31 F C -0.114 175.736 175.800 0.083 0.000 1.189 31 F CA -0.363 57.722 58.000 0.141 0.000 0.930 31 F CB 1.224 40.318 39.000 0.157 0.000 1.414 31 F HN 0.715 nan 8.300 nan 0.000 0.496 32 c N -1.793 117.087 118.600 0.467 0.000 4.124 32 c HA 0.658 5.228 4.570 0.000 0.000 0.181 32 c C 0.023 174.193 174.090 0.133 0.000 4.040 32 c CA -0.366 56.112 56.329 0.248 0.000 1.505 32 c CB 0.715 43.388 42.510 0.272 0.000 4.112 32 c HN 0.729 nan 8.230 nan 0.000 0.460 33 S N 0.232 116.002 115.700 0.117 0.000 2.713 33 S HA 0.477 4.947 4.470 0.000 0.000 0.283 33 S C 0.895 175.495 174.600 0.000 0.000 1.161 33 S CA 0.494 58.725 58.200 0.051 0.000 0.999 33 S CB 1.341 64.581 63.200 0.066 0.000 1.039 33 S HN 0.851 nan 8.310 nan 0.000 0.548 34 S N 0.403 116.096 115.700 -0.013 0.000 2.607 34 S HA 0.149 4.619 4.470 0.000 0.000 0.224 34 S C 1.134 175.709 174.600 -0.041 0.000 0.969 34 S CA 0.519 58.697 58.200 -0.036 0.000 0.927 34 S CB -0.387 62.796 63.200 -0.028 0.000 0.772 34 S HN 0.643 nan 8.310 nan 0.000 0.533 35 K N -0.117 120.269 120.400 -0.023 0.000 2.244 35 K HA 0.089 4.409 4.320 0.000 0.000 0.200 35 K C 2.074 178.660 176.600 -0.023 0.000 1.052 35 K CA 0.926 57.186 56.287 -0.045 0.000 0.980 35 K CB -0.221 32.257 32.500 -0.036 0.000 0.838 35 K HN 0.452 nan 8.250 nan 0.000 0.481 36 c N 1.676 120.299 118.600 0.037 0.000 3.440 36 c HA -0.063 4.507 4.570 0.000 0.000 0.294 36 c C 1.974 176.051 174.090 -0.022 0.000 1.261 36 c CA -0.044 56.348 56.329 0.104 0.000 1.783 36 c CB -1.145 41.542 42.510 0.296 0.000 2.126 36 c HN 0.572 nan 8.230 nan 0.000 0.460 37 E N 1.995 122.061 120.200 -0.224 0.000 4.356 37 E HA -0.419 3.931 4.350 0.000 0.000 0.549 37 E C 1.397 177.904 176.600 -0.155 0.000 1.612 37 E CA 1.814 58.008 56.400 -0.342 0.000 3.679 37 E CB -0.240 29.305 29.700 -0.258 0.000 1.599 37 E HN 0.731 nan 8.360 nan 0.000 0.304 38 N N 0.639 119.264 118.700 -0.124 0.000 1.290 38 N HA -0.425 4.315 4.740 0.000 0.000 0.112 38 N C 1.012 176.479 175.510 -0.073 0.000 0.231 38 N CA 2.903 55.901 53.050 -0.086 0.000 1.045 38 N CB -1.666 36.780 38.487 -0.068 0.000 0.833 38 N HN 0.543 nan 8.380 nan 0.000 1.213 39 N N 1.304 119.966 118.700 -0.064 0.000 2.051 39 N HA -0.210 4.530 4.740 0.000 0.000 0.199 39 N C 1.856 177.351 175.510 -0.026 0.000 1.045 39 N CA 2.880 55.901 53.050 -0.048 0.000 0.884 39 N CB -1.334 37.122 38.487 -0.052 0.000 1.082 39 N HN 0.759 nan 8.380 nan 0.000 0.495 40 A N 0.686 123.512 122.820 0.011 0.000 1.917 40 A HA -0.196 4.124 4.320 0.000 0.000 0.219 40 A C 1.833 179.434 177.584 0.028 0.000 1.182 40 A CA 2.080 54.153 52.037 0.060 0.000 0.633 40 A CB -0.756 18.365 19.000 0.202 0.000 0.819 40 A HN 0.308 nan 8.150 nan 0.000 0.448 41 D N -1.106 119.282 120.400 -0.019 0.000 2.351 41 D HA 0.013 4.653 4.640 0.000 0.000 0.216 41 D C 0.585 176.841 176.300 -0.073 0.000 0.968 41 D CA 0.531 54.490 54.000 -0.068 0.000 0.899 41 D CB 0.034 40.739 40.800 -0.159 0.000 0.907 41 D HN 0.177 nan 8.370 nan 0.000 0.514 45 E N 1.271 121.445 120.200 -0.043 0.000 2.185 45 E HA 0.608 4.958 4.350 0.000 0.000 0.261 45 E C 0.325 176.891 176.600 -0.056 0.000 0.879 45 E CA 0.153 56.521 56.400 -0.053 0.000 0.756 45 E CB 1.933 31.607 29.700 -0.043 0.000 1.152 45 E HN 0.590 nan 8.360 nan 0.000 0.416 46 A N 5.121 127.884 122.820 -0.096 0.000 1.852 46 A HA -0.184 4.136 4.320 0.000 0.000 0.217 46 A C 0.972 178.498 177.584 -0.095 0.000 1.215 46 A CA 1.330 53.284 52.037 -0.139 0.000 0.641 46 A CB -0.597 18.214 19.000 -0.316 0.000 0.838 46 A HN 0.681 nan 8.150 nan 0.000 0.450 47 R N 0.644 121.081 120.500 -0.106 0.000 2.485 47 R HA 0.024 4.364 4.340 0.000 0.000 0.304 47 R C 0.927 177.227 176.300 -0.000 0.000 0.934 47 R CA 1.087 57.169 56.100 -0.030 0.000 1.102 47 R CB -0.010 30.273 30.300 -0.028 0.000 0.906 47 R HN 0.943 nan 8.270 nan 0.000 0.407 48 N N 0.564 119.285 118.700 0.035 0.000 2.665 48 N HA -0.208 4.532 4.740 0.000 0.000 0.159 48 N C -0.156 175.396 175.510 0.069 0.000 1.645 48 N CA 0.760 53.835 53.050 0.042 0.000 2.924 48 N CB -1.370 37.128 38.487 0.018 0.000 1.388 48 N HN 0.409 nan 8.380 nan 0.000 1.018 49 L N 1.271 122.539 121.223 0.074 0.000 2.593 49 L HA 0.197 4.537 4.340 0.000 0.000 0.287 49 L C 0.920 177.891 176.870 0.168 0.000 1.243 49 L CA 0.836 55.750 54.840 0.122 0.000 0.890 49 L CB 0.545 42.689 42.059 0.143 0.000 1.134 49 L HN 0.587 nan 8.230 nan 0.000 0.502 50 E N 3.489 123.815 120.200 0.209 0.000 3.859 50 E HA 0.017 4.367 4.350 0.000 0.000 0.231 50 E C 0.824 177.608 176.600 0.307 0.000 1.100 50 E CA -0.144 56.396 56.400 0.234 0.000 0.872 50 E CB -0.219 29.632 29.700 0.251 0.000 2.962 50 E HN 0.870 nan 8.360 nan 0.000 0.546 51 W N 1.174 122.502 121.300 0.047 0.000 1.832 51 W HA -0.384 4.276 4.660 0.000 0.000 0.345 51 W C 1.364 177.909 176.519 0.042 0.000 1.708 51 W CA 2.496 59.866 57.345 0.042 0.000 2.017 51 W CB -1.337 28.151 29.460 0.047 0.000 0.939 51 W HN 0.481 nan 8.180 nan 0.000 0.466 52 T N -3.449 111.273 114.554 0.281 0.000 2.886 52 T HA 0.148 4.498 4.350 0.000 0.000 0.259 52 T C 0.436 175.188 174.700 0.086 0.000 1.125 52 T CA -0.031 62.177 62.100 0.180 0.000 0.988 52 T CB -0.174 68.823 68.868 0.214 0.000 2.203 52 T HN -0.239 nan 8.240 nan 0.000 0.552 53 D N 0.991 121.412 120.400 0.034 0.000 2.344 53 D HA 0.184 4.824 4.640 0.000 0.000 0.242 53 D C 1.134 177.315 176.300 -0.199 0.000 1.159 53 D CA 0.308 54.247 54.000 -0.102 0.000 0.859 53 D CB -0.015 40.675 40.800 -0.184 0.000 0.925 53 D HN 0.600 nan 8.370 nan 0.000 0.510 54 T N -1.302 113.271 114.554 0.032 0.000 3.556 54 T HA 0.243 4.593 4.350 0.000 0.000 0.204 54 T C 0.978 175.757 174.700 0.131 0.000 0.896 54 T CA 0.457 62.670 62.100 0.188 0.000 1.380 54 T CB -0.179 68.978 68.868 0.480 0.000 1.584 54 T HN -0.096 nan 8.240 nan 0.000 0.411 55 A N 2.918 125.827 122.820 0.147 0.000 2.863 55 A HA 0.326 4.646 4.320 0.000 0.000 0.246 55 A C 0.704 178.327 177.584 0.066 0.000 1.772 55 A CA -0.207 51.892 52.037 0.102 0.000 1.456 55 A CB -1.152 17.918 19.000 0.117 0.000 0.930 55 A HN 0.638 nan 8.150 nan 0.000 0.630 56 R N 0.000 120.524 120.500 0.039 0.000 0.000 56 R HA 0.000 4.340 4.340 0.000 0.000 0.000 56 R CA 0.000 56.104 56.100 0.006 0.000 0.000 56 R CB 0.000 30.291 30.300 -0.015 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000