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 2a2b_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARSYGNGVYc NNKKcWVNRG EATQSIIGGM ISGWASGLAG M 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 4.176 4.320 -0.240 0.000 0.244 1 A C 0.000 177.553 177.584 -0.051 0.000 1.274 1 A CA 0.000 51.954 52.037 -0.138 0.000 0.836 1 A CB 0.000 18.895 19.000 -0.175 0.000 0.831 2 R N 0.152 120.592 120.500 -0.101 0.000 2.781 2 R HA 0.309 4.728 4.340 0.131 0.000 0.268 2 R C -1.822 174.638 176.300 0.266 0.000 1.047 2 R CA -0.668 55.560 56.100 0.214 0.000 0.925 2 R CB 3.414 34.004 30.300 0.484 0.000 1.246 2 R HN 0.161 8.081 8.270 -0.584 0.000 0.456 3 S N -3.129 112.773 115.700 0.335 0.000 2.514 3 S HA 0.124 4.918 4.470 0.541 0.000 0.193 3 S C -0.896 173.799 174.600 0.159 0.000 0.790 3 S CA 0.115 58.493 58.200 0.297 0.000 0.958 3 S CB 0.198 63.472 63.200 0.124 0.000 1.696 3 S HN 0.205 8.710 8.310 0.326 0.000 0.514 4 Y N -0.302 120.088 120.300 0.149 0.000 2.457 4 Y HA -0.135 4.458 4.550 0.072 0.000 0.292 4 Y C 0.661 176.600 175.900 0.065 0.000 1.125 4 Y CA 1.371 59.523 58.100 0.088 0.000 1.254 4 Y CB 0.329 38.836 38.460 0.079 0.000 1.012 4 Y HN 0.171 8.790 8.280 0.566 0.000 0.555 5 G N -1.935 106.996 108.800 0.219 0.000 2.795 5 G HA2 -0.073 3.942 3.960 0.092 0.000 0.127 5 G HA3 -0.073 3.943 3.960 0.093 0.000 0.127 5 G C -1.775 173.181 174.900 0.092 0.000 1.203 5 G CA -0.224 44.947 45.100 0.118 0.000 1.145 5 G HN -0.689 7.728 8.290 0.257 0.027 0.580 6 N N 3.255 121.972 118.700 0.028 0.000 3.234 6 N HA 0.042 4.816 4.740 0.057 0.000 0.272 6 N C -0.848 174.673 175.510 0.017 0.000 1.254 6 N CA -0.344 52.709 53.050 0.006 0.000 1.087 6 N CB -0.909 37.535 38.487 -0.072 0.000 1.356 6 N HN 0.196 8.571 8.380 -0.008 0.000 0.511 7 G N -0.027 108.797 108.800 0.040 0.000 1.781 7 G HA2 -0.217 3.733 3.960 -0.017 0.000 0.082 7 G HA3 -0.217 4.137 3.960 0.655 0.000 0.082 7 G C -1.042 173.723 174.900 -0.225 0.000 0.919 7 G CA -0.144 45.029 45.100 0.121 0.000 1.202 7 G HN -0.572 7.677 8.290 -0.012 0.033 0.393 8 V N 0.869 120.869 119.914 0.143 0.000 0.558 8 V HA -0.414 3.789 4.120 0.138 0.000 0.092 8 V C -0.455 175.691 176.094 0.086 0.000 2.022 8 V CA 2.586 64.961 62.300 0.125 0.000 3.478 8 V CB -1.022 30.935 31.823 0.223 0.000 0.770 8 V HN 0.240 8.646 8.190 0.360 0.000 0.801 9 Y N -3.732 116.642 120.300 0.123 0.000 2.740 9 Y HA 0.049 4.612 4.550 0.022 0.000 0.356 9 Y C -0.664 175.185 175.900 -0.086 0.000 1.101 9 Y CA -1.449 56.669 58.100 0.029 0.000 1.477 9 Y CB -1.223 37.261 38.460 0.040 0.000 1.296 9 Y HN -0.036 7.962 8.280 -0.376 0.056 0.507 10 c N -3.747 114.647 118.600 -0.345 0.000 0.168 10 c HA -0.341 3.520 4.570 -1.181 0.000 0.017 10 c C 0.871 174.407 174.090 -0.924 0.000 0.171 10 c CA 0.212 56.097 56.329 -0.739 0.000 0.499 10 c CB 0.002 42.263 42.510 -0.414 0.000 3.212 10 c HN -0.214 7.782 8.230 -0.220 0.102 1.118 11 N N 0.586 118.509 118.700 -1.295 0.000 2.081 11 N HA -0.101 4.162 4.740 -0.795 0.000 0.191 11 N C -0.286 175.049 175.510 -0.291 0.000 1.053 11 N CA 2.822 55.343 53.050 -0.882 0.000 0.846 11 N CB 0.379 38.370 38.487 -0.826 0.000 1.032 11 N HN 0.395 7.898 8.380 -1.461 0.000 0.431 12 N N -4.172 114.385 118.700 -0.239 0.000 2.587 12 N HA -0.026 4.703 4.740 -0.019 0.000 0.341 12 N C -0.793 174.665 175.510 -0.087 0.000 0.585 12 N CA 0.431 53.431 53.050 -0.083 0.000 1.401 12 N CB 0.762 39.227 38.487 -0.035 0.000 1.700 12 N HN -0.216 7.971 8.380 -0.321 0.000 1.698 13 K N 0.586 120.929 120.400 -0.094 0.000 2.244 13 K HA 0.060 4.347 4.320 -0.056 0.000 0.200 13 K C 0.271 176.814 176.600 -0.095 0.000 1.052 13 K CA 0.992 57.237 56.287 -0.071 0.000 0.980 13 K CB 0.260 32.735 32.500 -0.042 0.000 0.838 13 K HN -0.132 8.059 8.250 -0.099 0.000 0.481 14 K N -0.166 120.151 120.400 -0.139 0.000 2.976 14 K HA 0.079 4.345 4.320 -0.090 0.000 0.335 14 K C -1.259 175.207 176.600 -0.223 0.000 0.990 14 K CA 0.084 56.283 56.287 -0.146 0.000 1.231 14 K CB 1.056 33.484 32.500 -0.120 0.000 1.331 14 K HN -0.197 7.957 8.250 -0.159 0.000 0.556 15 c N -0.854 117.597 118.600 -0.248 0.000 3.135 15 c HA 0.109 4.374 4.570 -0.508 0.000 0.395 15 c C -2.079 171.936 174.090 -0.125 0.000 1.068 15 c CA -0.597 55.561 56.329 -0.285 0.000 1.310 15 c CB 0.085 42.506 42.510 -0.148 0.000 1.683 15 c HN 0.552 8.678 8.230 -0.173 0.000 0.512 16 W N 6.305 127.588 121.300 -0.029 0.000 2.415 16 W HA 0.458 5.107 4.660 -0.019 0.000 0.355 16 W C -1.760 174.740 176.519 -0.032 0.000 1.161 16 W CA -1.931 55.397 57.345 -0.029 0.000 1.315 16 W CB 0.041 29.479 29.460 -0.037 0.000 1.261 16 W HN 0.045 7.679 8.180 -0.909 0.000 0.636 17 V N -2.165 117.920 119.914 0.284 0.000 2.686 17 V HA 0.205 4.438 4.120 0.188 0.000 0.306 17 V C -0.720 175.426 176.094 0.087 0.000 1.065 17 V CA -0.788 61.609 62.300 0.161 0.000 0.894 17 V CB 2.550 34.428 31.823 0.091 0.000 1.004 17 V HN -0.308 8.027 8.190 0.241 0.000 0.424 18 N N 3.815 122.545 118.700 0.050 0.000 2.498 18 N HA -0.254 4.477 4.740 -0.015 0.000 0.297 18 N C 0.591 176.072 175.510 -0.048 0.000 1.338 18 N CA 0.565 53.612 53.050 -0.005 0.000 0.681 18 N CB 0.533 39.018 38.487 -0.003 0.000 0.952 18 N HN 0.476 8.894 8.380 0.064 0.000 0.524 19 R N 2.851 123.284 120.500 -0.113 0.000 2.052 19 R HA -0.169 4.049 4.340 -0.203 0.000 0.226 19 R C 1.576 177.795 176.300 -0.134 0.000 1.145 19 R CA 2.837 58.820 56.100 -0.195 0.000 0.952 19 R CB 0.045 30.149 30.300 -0.327 0.000 0.847 19 R HN 0.173 8.378 8.270 -0.108 0.000 0.431 20 G N -0.697 108.038 108.800 -0.109 0.000 2.480 20 G HA2 -0.352 3.553 3.960 -0.091 0.000 0.216 20 G HA3 -0.352 3.566 3.960 -0.070 0.000 0.216 20 G C 0.870 175.734 174.900 -0.061 0.000 1.200 20 G CA 1.847 46.898 45.100 -0.082 0.000 0.782 20 G HN 0.365 8.591 8.290 -0.107 0.000 0.554 21 E N 2.032 122.203 120.200 -0.048 0.000 2.033 21 E HA -0.402 3.930 4.350 -0.030 0.000 0.199 21 E C 2.160 178.742 176.600 -0.031 0.000 1.011 21 E CA 3.173 59.554 56.400 -0.033 0.000 0.815 21 E CB -0.169 29.517 29.700 -0.023 0.000 0.755 21 E HN -0.564 7.907 8.360 -0.048 -0.140 0.451 22 A N -1.870 120.930 122.820 -0.033 0.000 1.883 22 A HA -0.248 4.063 4.320 -0.014 0.000 0.217 22 A C 2.911 180.475 177.584 -0.034 0.000 1.186 22 A CA 2.974 54.995 52.037 -0.026 0.000 0.624 22 A CB -0.771 18.215 19.000 -0.023 0.000 0.822 22 A HN -0.489 7.638 8.150 -0.038 0.000 0.444 23 T N 1.422 115.942 114.554 -0.056 0.000 2.555 23 T HA -0.379 3.938 4.350 -0.055 0.000 0.264 23 T C 2.236 176.910 174.700 -0.043 0.000 1.083 23 T CA 4.167 66.231 62.100 -0.060 0.000 1.179 23 T CB -0.146 68.669 68.868 -0.089 0.000 0.863 23 T HN 0.268 8.280 8.240 -0.072 0.184 0.412 24 Q N -0.201 119.573 119.800 -0.043 0.000 2.308 24 Q HA -0.305 4.015 4.340 -0.034 0.000 0.209 24 Q C 1.111 177.098 176.000 -0.022 0.000 0.985 24 Q CA 1.975 57.758 55.803 -0.032 0.000 0.881 24 Q CB -0.475 28.244 28.738 -0.031 0.000 0.917 24 Q HN 0.235 8.367 8.270 -0.049 0.108 0.443 25 S N 0.299 115.987 115.700 -0.020 0.000 2.552 25 S HA -0.176 4.288 4.470 -0.010 0.000 0.289 25 S C 1.821 176.417 174.600 -0.006 0.000 1.304 25 S CA -0.876 57.317 58.200 -0.011 0.000 1.063 25 S CB 0.995 64.190 63.200 -0.008 0.000 0.848 25 S HN -0.434 7.706 8.310 -0.025 0.156 0.499 26 I N 3.478 124.046 120.570 -0.003 0.000 2.208 26 I HA -0.337 3.833 4.170 0.000 0.000 0.245 26 I C 1.008 177.129 176.117 0.006 0.000 1.097 26 I CA 2.815 64.116 61.300 0.001 0.000 1.363 26 I CB -0.170 37.831 38.000 0.002 0.000 1.051 26 I HN 0.468 8.676 8.210 -0.003 0.000 0.413 27 I N -1.184 119.390 120.570 0.007 0.000 2.248 27 I HA -0.351 3.826 4.170 0.013 0.000 0.248 27 I C 0.160 176.287 176.117 0.015 0.000 1.107 27 I CA 0.943 62.250 61.300 0.011 0.000 1.373 27 I CB 0.152 38.159 38.000 0.011 0.000 1.055 27 I HN -0.411 7.802 8.210 0.004 0.000 0.418 28 G N -1.777 107.028 108.800 0.009 0.000 2.547 28 G HA2 -0.286 3.969 3.960 -0.003 0.000 0.226 28 G HA3 -0.286 3.685 3.960 0.018 0.000 0.226 28 G C 0.408 175.319 174.900 0.018 0.000 0.871 28 G CA -0.340 44.766 45.100 0.010 0.000 1.142 28 G HN -0.625 7.537 8.290 0.003 0.129 0.362 29 G N 3.020 111.825 108.800 0.007 0.000 2.404 29 G HA2 -0.239 3.738 3.960 0.029 0.000 0.214 29 G HA3 -0.239 3.728 3.960 0.011 0.000 0.214 29 G C 0.918 175.831 174.900 0.022 0.000 1.189 29 G CA 1.231 46.341 45.100 0.017 0.000 0.789 29 G HN -0.198 8.089 8.290 -0.006 0.000 0.533 30 M N 1.078 120.671 119.600 -0.010 0.000 2.065 30 M HA -0.335 4.139 4.480 -0.010 0.000 0.259 30 M C 1.949 178.277 176.300 0.047 0.000 1.069 30 M CA 3.640 58.930 55.300 -0.017 0.000 1.110 30 M CB -0.555 31.993 32.600 -0.087 0.000 1.328 30 M HN -0.482 7.787 8.290 -0.035 0.000 0.405 31 I N -1.428 119.172 120.570 0.050 0.000 2.118 31 I HA -0.507 3.774 4.170 0.186 0.000 0.241 31 I C 1.590 177.809 176.117 0.170 0.000 1.070 31 I CA 3.462 64.843 61.300 0.135 0.000 1.327 31 I CB -0.084 37.977 38.000 0.101 0.000 1.034 31 I HN -0.426 7.793 8.210 0.015 0.000 0.405 32 S N -0.877 114.884 115.700 0.101 0.000 2.400 32 S HA -0.336 4.179 4.470 0.075 0.000 0.234 32 S C 2.674 177.330 174.600 0.092 0.000 1.049 32 S CA 3.519 61.767 58.200 0.081 0.000 1.039 32 S CB -0.689 62.544 63.200 0.054 0.000 0.856 32 S HN -0.223 8.023 8.310 0.072 0.107 0.465 33 G N -0.362 108.505 108.800 0.113 0.000 2.394 33 G HA2 -0.173 3.841 3.960 0.091 0.000 0.215 33 G HA3 -0.173 3.878 3.960 0.122 -0.018 0.215 33 G C 0.468 175.471 174.900 0.171 0.000 1.165 33 G CA 1.292 46.465 45.100 0.121 0.000 0.784 33 G HN -0.217 8.004 8.290 0.107 0.134 0.535 34 W N 3.539 124.840 121.300 0.002 0.000 2.332 34 W HA -0.396 4.266 4.660 0.003 0.000 0.321 34 W C 1.316 177.836 176.519 0.002 0.000 1.219 34 W CA 3.133 60.478 57.345 0.000 0.000 1.277 34 W CB -0.115 29.341 29.460 -0.007 0.000 1.161 34 W HN -0.210 8.064 8.180 0.325 0.101 0.476 35 A N -3.579 119.258 122.820 0.029 0.000 1.933 35 A HA -0.432 3.696 4.320 -0.320 0.000 0.218 35 A C 2.450 179.976 177.584 -0.096 0.000 1.175 35 A CA 3.183 55.144 52.037 -0.127 0.000 0.628 35 A CB -1.111 17.873 19.000 -0.028 0.000 0.814 35 A HN 0.346 8.611 8.150 0.191 0.000 0.444 36 S N -1.244 114.445 115.700 -0.019 0.000 2.399 36 S HA -0.314 4.143 4.470 -0.021 0.000 0.231 36 S C 2.639 177.224 174.600 -0.027 0.000 1.022 36 S CA 3.439 61.633 58.200 -0.011 0.000 0.983 36 S CB -0.184 63.030 63.200 0.024 0.000 0.803 36 S HN -0.018 8.114 8.310 0.031 0.198 0.480 37 G N 1.434 110.217 108.800 -0.028 0.000 2.424 37 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.214 37 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.214 37 G C 0.723 175.568 174.900 -0.091 0.000 1.202 37 G CA 1.811 46.892 45.100 -0.031 0.000 0.793 37 G HN 0.116 8.178 8.290 -0.009 0.223 0.534 38 L N -0.922 120.182 121.223 -0.197 0.000 2.012 38 L HA -0.276 3.958 4.340 -0.177 0.000 0.210 38 L C 1.721 178.504 176.870 -0.145 0.000 1.073 38 L CA 2.694 57.399 54.840 -0.224 0.000 0.748 38 L CB -0.859 40.957 42.059 -0.405 0.000 0.891 38 L HN -0.363 7.697 8.230 -0.284 0.000 0.431 39 A N -3.411 119.329 122.820 -0.133 0.000 1.969 39 A HA -0.065 4.202 4.320 -0.087 0.000 0.218 39 A C 2.093 179.642 177.584 -0.057 0.000 1.169 39 A CA 1.556 53.540 52.037 -0.087 0.000 0.635 39 A CB 0.012 18.967 19.000 -0.075 0.000 0.810 39 A HN 0.312 8.257 8.150 -0.154 0.113 0.445 40 G N -1.703 107.067 108.800 -0.050 0.000 3.197 40 G HA2 -0.066 3.881 3.960 -0.023 0.000 0.257 40 G HA3 -0.066 3.973 3.960 -0.019 -0.090 0.257 40 G C -0.851 174.033 174.900 -0.026 0.000 0.835 40 G CA -0.807 44.276 45.100 -0.028 0.000 2.001 40 G HN -0.166 7.860 8.290 -0.060 0.228 0.625 41 M N 0.000 119.581 119.600 -0.031 0.000 0.000 41 M HA 0.000 4.462 4.480 -0.029 0.000 0.000 41 M CA 0.000 55.284 55.300 -0.026 0.000 0.000 41 M CB 0.000 32.591 32.600 -0.016 0.000 0.000 41 M HN 0.000 8.205 8.290 -0.035 0.064 0.000