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 2flg_1_A DATA FIRST_RESID 1 DATA SEQUENCE NISQHQcVKK QcPQNSGcFR HLDEREEcKc LLNYKQEGDK cVENPNPT 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 N HA 0.000 4.732 4.740 -0.014 0.000 0.220 1 N C 0.000 175.498 175.510 -0.019 0.000 1.280 1 N CA 0.000 53.041 53.050 -0.015 0.000 0.885 1 N CB 0.000 38.481 38.487 -0.011 0.000 1.341 2 I N 2.491 123.045 120.570 -0.026 0.000 2.496 2 I HA -0.029 4.122 4.170 -0.031 0.000 0.285 2 I C 0.451 176.541 176.117 -0.045 0.000 1.080 2 I CA -0.450 60.828 61.300 -0.035 0.000 1.404 2 I CB 0.341 38.316 38.000 -0.043 0.000 1.403 2 I HN -0.299 7.895 8.210 -0.026 0.000 0.539 3 S N 6.470 122.142 115.700 -0.047 0.000 2.507 3 S HA -0.078 4.370 4.470 -0.037 0.000 0.299 3 S C -1.009 173.530 174.600 -0.102 0.000 1.214 3 S CA 0.817 58.986 58.200 -0.053 0.000 1.137 3 S CB 0.238 63.415 63.200 -0.039 0.000 1.009 3 S HN 0.199 8.485 8.310 -0.040 0.000 0.512 4 Q N 7.273 127.015 119.800 -0.097 0.000 2.427 4 Q HA 0.346 4.490 4.340 -0.326 0.000 0.232 4 Q C -1.228 174.722 176.000 -0.084 0.000 1.018 4 Q CA -0.528 55.173 55.803 -0.170 0.000 0.965 4 Q CB 1.345 30.032 28.738 -0.085 0.000 1.232 4 Q HN 0.620 8.857 8.270 -0.054 0.000 0.510 5 H N -4.676 114.420 119.070 0.043 0.000 2.977 5 H HA 0.597 5.172 4.556 0.030 0.000 0.350 5 H C -2.025 173.341 175.328 0.063 0.000 1.238 5 H CA -1.594 54.482 56.048 0.047 0.000 1.124 5 H CB 3.248 33.040 29.762 0.049 0.000 1.866 5 H HN 0.501 8.774 8.280 -0.012 0.000 0.550 6 Q N -1.673 118.239 119.800 0.186 0.000 2.854 6 Q HA 0.259 4.678 4.340 0.133 0.000 0.331 6 Q C -2.004 173.997 176.000 0.002 0.000 0.859 6 Q CA -0.397 55.463 55.803 0.094 0.000 0.787 6 Q CB 3.525 32.311 28.738 0.080 0.000 1.410 6 Q HN 0.025 8.389 8.270 0.156 0.000 0.510 7 c N 0.115 118.711 118.600 -0.007 0.000 2.405 7 c HA 0.295 4.827 4.570 -0.063 0.000 0.365 7 c C 0.314 174.394 174.090 -0.017 0.000 1.233 7 c CA 0.060 56.368 56.329 -0.035 0.000 2.230 7 c CB -0.014 42.473 42.510 -0.038 0.000 2.443 7 c HN 0.459 8.699 8.230 0.016 0.000 0.556 8 V N 1.013 120.913 119.914 -0.023 0.000 3.473 8 V HA 0.130 4.246 4.120 -0.007 0.000 0.253 8 V C 0.366 176.451 176.094 -0.015 0.000 1.340 8 V CA 1.306 63.598 62.300 -0.013 0.000 1.103 8 V CB 0.695 32.513 31.823 -0.010 0.000 0.881 8 V HN 0.138 8.307 8.190 -0.035 0.000 0.451 9 K N -0.635 119.751 120.400 -0.023 0.000 3.012 9 K HA 0.166 4.476 4.320 -0.016 0.000 0.207 9 K C -1.205 175.380 176.600 -0.026 0.000 1.130 9 K CA -0.830 55.444 56.287 -0.021 0.000 1.021 9 K CB 0.166 32.655 32.500 -0.020 0.000 0.736 9 K HN -0.391 7.841 8.250 -0.030 0.000 0.448 10 K N -0.044 120.339 120.400 -0.028 0.000 2.426 10 K HA 0.130 4.432 4.320 -0.030 0.000 0.254 10 K C -0.538 176.048 176.600 -0.024 0.000 0.936 10 K CA -0.809 55.459 56.287 -0.031 0.000 0.801 10 K CB 0.819 33.291 32.500 -0.047 0.000 1.139 10 K HN -0.364 7.870 8.250 -0.026 0.000 0.424 11 Q N 3.879 123.667 119.800 -0.020 0.000 2.293 11 Q HA 0.052 4.384 4.340 -0.014 0.000 0.263 11 Q C -1.088 174.902 176.000 -0.017 0.000 1.002 11 Q CA 0.350 56.144 55.803 -0.016 0.000 0.910 11 Q CB -0.230 28.500 28.738 -0.013 0.000 1.185 11 Q HN 0.224 8.481 8.270 -0.021 0.000 0.401 12 c N 4.385 122.975 118.600 -0.016 0.000 2.994 12 c HA 0.322 4.881 4.570 -0.018 0.000 0.305 12 c C -2.296 171.781 174.090 -0.022 0.000 1.251 12 c CA -2.501 53.817 56.329 -0.018 0.000 1.478 12 c CB 0.734 43.234 42.510 -0.017 0.000 1.922 12 c HN 0.208 8.430 8.230 -0.014 0.000 0.472 13 P HA 0.165 4.572 4.420 -0.022 0.000 0.273 13 P C -0.113 177.160 177.300 -0.046 0.000 1.250 13 P CA -0.243 62.836 63.100 -0.035 0.000 0.793 13 P CB 0.954 32.627 31.700 -0.045 0.000 1.011 14 Q N -2.295 117.483 119.800 -0.036 0.000 2.403 14 Q HA -0.161 4.159 4.340 -0.033 0.000 0.203 14 Q C -0.397 175.569 176.000 -0.057 0.000 0.932 14 Q CA 1.407 57.191 55.803 -0.032 0.000 0.945 14 Q CB -0.014 28.720 28.738 -0.006 0.000 1.045 14 Q HN 0.374 8.630 8.270 -0.024 0.000 0.511 15 N N -1.823 116.810 118.700 -0.112 0.000 2.238 15 N HA 0.189 4.836 4.740 -0.154 0.000 0.222 15 N C -1.228 173.913 175.510 -0.616 0.000 1.133 15 N CA -0.436 52.462 53.050 -0.254 0.000 0.854 15 N CB 0.604 39.043 38.487 -0.080 0.000 1.041 15 N HN -0.012 8.238 8.380 -0.095 0.073 0.510 16 S N -1.179 114.313 115.700 -0.346 0.000 2.732 16 S HA 0.442 4.711 4.470 -0.474 -0.083 0.293 16 S C -0.691 173.809 174.600 -0.167 0.000 1.159 16 S CA -0.770 57.246 58.200 -0.307 0.000 0.847 16 S CB 3.676 66.769 63.200 -0.178 0.000 1.169 16 S HN -0.810 7.296 8.310 -0.208 0.080 0.501 17 G N 0.724 109.460 108.800 -0.107 0.000 4.782 17 G HA2 0.327 4.265 3.960 -0.037 0.000 0.327 17 G HA3 0.327 4.249 3.960 -0.064 0.000 0.327 17 G C -0.232 174.691 174.900 0.039 0.000 1.466 17 G CA -0.345 44.728 45.100 -0.046 0.000 1.017 17 G HN 0.453 8.570 8.290 -0.110 0.107 0.543 18 c N 1.310 119.950 118.600 0.068 0.000 2.867 18 c HA 0.004 4.929 4.570 0.220 -0.223 0.385 18 c C -1.188 173.070 174.090 0.281 0.000 1.270 18 c CA -0.570 55.850 56.329 0.152 0.000 2.000 18 c CB 0.469 43.006 42.510 0.044 0.000 2.664 18 c HN -0.322 7.918 8.230 0.018 0.000 0.730 19 F N -2.909 116.964 119.950 -0.129 0.000 2.680 19 F HA 0.174 4.624 4.527 -0.129 0.000 0.315 19 F C -2.675 172.919 175.800 -0.342 0.000 1.099 19 F CA -1.665 56.221 58.000 -0.190 0.000 1.033 19 F CB 1.678 40.593 39.000 -0.142 0.000 1.285 19 F HN -0.318 8.003 8.300 0.035 0.000 0.457 20 R N 4.368 124.527 120.500 -0.567 0.000 2.242 20 R HA -0.049 3.963 4.340 -0.547 0.000 0.334 20 R C -0.730 175.047 176.300 -0.871 0.000 1.071 20 R CA -0.488 55.239 56.100 -0.621 0.000 0.922 20 R CB 0.065 30.165 30.300 -0.333 0.000 1.023 20 R HN 0.248 8.229 8.270 -0.350 0.079 0.458 21 H N 4.764 123.434 119.070 -0.668 0.000 2.767 21 H HA -0.140 4.228 4.556 -0.314 0.000 0.380 21 H C 2.121 177.341 175.328 -0.179 0.000 1.409 21 H CA 1.880 57.694 56.048 -0.390 0.000 1.463 21 H CB 1.135 30.726 29.762 -0.286 0.000 1.514 21 H HN 0.519 8.315 8.280 -0.576 0.138 0.619 22 L N -0.759 120.566 121.223 0.171 0.000 2.275 22 L HA -0.151 4.274 4.340 0.142 0.000 0.215 22 L C 0.694 177.600 176.870 0.059 0.000 1.119 22 L CA 1.944 56.863 54.840 0.132 0.000 0.790 22 L CB -0.452 41.698 42.059 0.152 0.000 0.919 22 L HN 0.324 8.732 8.230 0.296 0.000 0.443 23 D N -2.387 118.034 120.400 0.036 0.000 2.460 23 D HA 0.070 4.711 4.640 0.002 0.000 0.229 23 D C -0.879 175.409 176.300 -0.021 0.000 1.170 23 D CA -0.001 53.997 54.000 -0.003 0.000 0.827 23 D CB -0.695 40.087 40.800 -0.031 0.000 0.973 23 D HN -0.197 8.171 8.370 0.061 0.039 0.496 24 E N -4.503 115.680 120.200 -0.027 0.000 2.320 24 E HA -0.459 3.848 4.350 -0.072 0.000 0.234 24 E C -1.922 174.636 176.600 -0.070 0.000 1.183 24 E CA 0.962 57.330 56.400 -0.053 0.000 0.713 24 E CB -2.291 27.387 29.700 -0.036 0.000 1.226 24 E HN -0.500 7.746 8.360 -0.016 0.105 0.382 25 R N -0.892 119.559 120.500 -0.081 0.000 2.422 25 R HA 0.288 4.577 4.340 -0.084 0.000 0.307 25 R C -1.259 174.941 176.300 -0.167 0.000 1.004 25 R CA -1.238 54.812 56.100 -0.085 0.000 0.882 25 R CB 1.865 32.128 30.300 -0.061 0.000 1.164 25 R HN -0.735 7.492 8.270 -0.071 0.000 0.489 26 E N 7.831 127.915 120.200 -0.194 0.000 2.316 26 E HA 0.100 4.407 4.350 -0.463 -0.235 0.275 26 E C -0.670 175.790 176.600 -0.233 0.000 1.029 26 E CA 0.621 56.853 56.400 -0.279 0.000 0.871 26 E CB 0.666 30.263 29.700 -0.172 0.000 1.022 26 E HN 0.589 8.866 8.360 -0.137 0.000 0.418 27 E N 5.509 125.495 120.200 -0.357 0.000 2.331 27 E HA 0.318 4.636 4.350 -0.053 0.000 0.243 27 E C -1.153 175.473 176.600 0.043 0.000 0.925 27 E CA -1.343 54.985 56.400 -0.120 0.000 0.760 27 E CB 1.636 31.310 29.700 -0.044 0.000 1.254 27 E HN 0.093 8.073 8.360 -0.634 0.000 0.419 28 c N 6.018 124.633 118.600 0.025 0.000 2.773 28 c HA -0.088 4.518 4.570 0.060 0.000 0.442 28 c C -0.218 173.901 174.090 0.050 0.000 1.028 28 c CA -0.303 56.050 56.329 0.039 0.000 1.164 28 c CB -3.027 39.484 42.510 0.001 0.000 1.593 28 c HN 0.684 8.910 8.230 -0.007 0.000 0.557 29 K N 3.532 123.989 120.400 0.096 0.000 2.138 29 K HA 0.299 4.645 4.320 0.042 0.000 0.263 29 K C -0.331 176.256 176.600 -0.021 0.000 0.965 29 K CA -1.047 55.275 56.287 0.059 0.000 0.868 29 K CB 2.856 35.425 32.500 0.115 0.000 1.083 29 K HN 0.001 8.325 8.250 0.170 0.028 0.443 30 c N 2.427 120.994 118.600 -0.055 0.000 2.665 30 c HA -0.171 4.220 4.570 -0.299 0.000 0.416 30 c C 1.105 175.124 174.090 -0.119 0.000 1.305 30 c CA 0.824 57.054 56.329 -0.165 0.000 1.903 30 c CB -1.457 41.006 42.510 -0.079 0.000 2.704 30 c HN 0.461 8.680 8.230 -0.018 0.000 0.629 31 L N 1.703 122.795 121.223 -0.219 0.000 2.435 31 L HA -0.161 4.144 4.340 -0.058 0.000 0.258 31 L C 2.116 179.048 176.870 0.103 0.000 1.257 31 L CA 0.536 55.359 54.840 -0.028 0.000 0.823 31 L CB 0.164 42.248 42.059 0.041 0.000 1.111 31 L HN 0.115 8.018 8.230 -0.545 0.000 0.543 32 L N -1.980 119.293 121.223 0.084 0.000 2.552 32 L HA -0.123 4.248 4.340 0.052 0.000 0.227 32 L C -0.329 176.602 176.870 0.101 0.000 1.146 32 L CA 1.764 56.644 54.840 0.068 0.000 0.858 32 L CB -1.130 40.942 42.059 0.022 0.000 0.969 32 L HN 0.186 8.449 8.230 0.056 0.000 0.451 33 N N -3.531 115.285 118.700 0.193 0.000 2.380 33 N HA 0.109 4.861 4.740 0.019 0.000 0.255 33 N C -1.457 174.034 175.510 -0.032 0.000 1.158 33 N CA -0.332 52.765 53.050 0.079 0.000 0.878 33 N CB 0.348 38.850 38.487 0.024 0.000 1.138 33 N HN -0.268 8.216 8.380 0.300 0.077 0.509 34 Y N -0.027 120.271 120.300 -0.004 0.000 2.445 34 Y HA 0.306 5.073 4.550 0.000 -0.217 0.332 34 Y C -0.778 175.123 175.900 0.002 0.000 1.037 34 Y CA -1.418 56.682 58.100 0.000 0.000 1.296 34 Y CB 0.783 39.244 38.460 0.002 0.000 1.099 34 Y HN -0.782 7.581 8.280 0.275 0.082 0.496 35 K N 5.064 125.507 120.400 0.072 0.000 2.262 35 K HA 0.090 4.447 4.320 0.061 0.000 0.288 35 K C -0.299 176.338 176.600 0.061 0.000 1.090 35 K CA -0.547 55.772 56.287 0.053 0.000 0.918 35 K CB -0.369 32.140 32.500 0.016 0.000 1.139 35 K HN -0.076 8.175 8.250 0.002 0.000 0.462 36 Q N 5.581 125.423 119.800 0.071 0.000 2.275 36 Q HA -0.253 4.131 4.340 0.075 0.000 0.293 36 Q C 0.175 176.200 176.000 0.041 0.000 1.129 36 Q CA 1.069 56.909 55.803 0.061 0.000 0.971 36 Q CB -0.514 28.255 28.738 0.053 0.000 1.098 36 Q HN 0.191 8.506 8.270 0.075 0.000 0.386 37 E N 6.792 127.014 120.200 0.038 0.000 2.162 37 E HA 0.076 4.439 4.350 0.022 0.000 0.193 37 E C -0.317 176.297 176.600 0.023 0.000 0.953 37 E CA 0.424 56.839 56.400 0.025 0.000 0.849 37 E CB 0.948 30.661 29.700 0.020 0.000 0.810 37 E HN 0.613 9.001 8.360 0.046 0.000 0.470 38 G N -0.580 108.236 108.800 0.027 0.000 2.890 38 G HA2 0.034 4.005 3.960 0.019 0.000 0.199 38 G HA3 0.034 4.006 3.960 0.020 0.000 0.199 38 G C -1.187 173.727 174.900 0.024 0.000 1.729 38 G CA 0.126 45.239 45.100 0.022 0.000 0.767 38 G HN -0.117 8.192 8.290 0.032 0.000 0.804 39 D N -0.324 120.090 120.400 0.024 0.000 2.788 39 D HA 0.236 4.890 4.640 0.023 0.000 0.289 39 D C -1.218 175.097 176.300 0.026 0.000 1.340 39 D CA 0.167 54.180 54.000 0.022 0.000 0.831 39 D CB 1.144 41.954 40.800 0.017 0.000 1.103 39 D HN 0.168 8.552 8.370 0.023 0.000 0.476 40 K N -3.329 117.092 120.400 0.035 0.000 2.587 40 K HA 0.123 4.464 4.320 0.034 0.000 0.276 40 K C -2.050 174.591 176.600 0.068 0.000 0.956 40 K CA -0.604 55.708 56.287 0.042 0.000 0.857 40 K CB 2.463 34.987 32.500 0.040 0.000 1.431 40 K HN -0.587 7.621 8.250 0.038 0.064 0.420 41 c N 0.207 118.858 118.600 0.084 0.000 2.644 41 c HA 0.227 5.085 4.570 0.172 -0.185 0.417 41 c C 0.216 174.464 174.090 0.263 0.000 1.304 41 c CA -0.176 56.257 56.329 0.174 0.000 2.035 41 c CB -0.809 41.748 42.510 0.077 0.000 2.673 41 c HN 0.356 8.620 8.230 0.056 0.000 0.602 42 V N -0.339 119.757 119.914 0.304 0.000 2.488 42 V HA 0.150 4.337 4.120 0.112 0.000 0.293 42 V C -1.469 174.515 176.094 -0.184 0.000 1.027 42 V CA -1.500 60.862 62.300 0.103 0.000 0.862 42 V CB 1.931 33.774 31.823 0.034 0.000 1.008 42 V HN -0.211 8.181 8.190 0.336 0.000 0.428 43 E N 8.269 128.170 120.200 -0.499 0.000 1.833 43 E HA -0.281 3.240 4.350 -1.731 -0.209 0.258 43 E C -0.257 176.091 176.600 -0.419 0.000 1.257 43 E CA 0.023 55.850 56.400 -0.955 0.000 1.003 43 E CB -1.198 28.068 29.700 -0.723 0.000 1.068 43 E HN 0.345 8.581 8.360 -0.207 0.000 0.422 44 N N 4.834 123.340 118.700 -0.324 0.000 2.573 44 N HA -0.177 4.488 4.740 -0.125 0.000 0.280 44 N C -1.514 173.928 175.510 -0.113 0.000 1.187 44 N CA 0.174 53.124 53.050 -0.166 0.000 0.717 44 N CB -0.199 38.200 38.487 -0.145 0.000 0.899 44 N HN -0.113 8.030 8.380 -0.373 0.013 0.546 45 P HA -0.051 4.339 4.420 -0.050 0.000 0.226 45 P C -1.188 176.090 177.300 -0.037 0.000 1.153 45 P CA 1.270 64.341 63.100 -0.049 0.000 0.777 45 P CB 0.363 32.046 31.700 -0.028 0.000 0.794 46 N N -2.234 116.444 118.700 -0.037 0.000 3.012 46 N HA 0.226 4.952 4.740 -0.024 0.000 0.270 46 N C -1.320 174.172 175.510 -0.031 0.000 1.469 46 N CA -1.921 51.113 53.050 -0.027 0.000 0.928 46 N CB 0.701 39.176 38.487 -0.020 0.000 1.219 46 N HN -0.259 8.048 8.380 -0.045 0.046 0.492 47 P HA 0.176 4.702 4.420 -0.038 -0.129 0.219 47 P C 0.150 177.435 177.300 -0.024 0.000 1.150 47 P CA 1.204 64.284 63.100 -0.033 0.000 0.814 47 P CB 0.679 32.357 31.700 -0.035 0.000 0.787 48 T N 0.000 114.542 114.554 -0.020 0.000 3.816 48 T HA 0.000 4.341 4.350 -0.015 0.000 0.228 48 T CA 0.000 62.091 62.100 -0.015 0.000 1.349 48 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 48 T HN 0.000 8.228 8.240 -0.021 0.000 0.658