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 2xf5_1_F DATA FIRST_RESID 2 DATA SEQUENCE SESLLYGYFL DSWLDGTASE EXXRVAVNAG DLTQEEADKI XSYPWGAWN 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.588 174.600 -0.020 0.000 1.055 2 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 2 S CB 0.000 63.191 63.200 -0.014 0.000 0.593 3 E N 1.337 121.514 120.200 -0.038 0.000 2.508 3 E HA 0.346 4.696 4.350 -0.000 0.000 0.266 3 E C -0.208 176.403 176.600 0.019 0.000 1.010 3 E CA 0.476 56.846 56.400 -0.050 0.000 0.955 3 E CB 0.336 29.980 29.700 -0.092 0.000 0.946 3 E HN 0.500 nan 8.360 nan 0.000 0.454 4 S N 3.436 119.173 115.700 0.062 0.000 2.560 4 S HA -0.006 4.464 4.470 -0.000 0.000 0.284 4 S C 1.366 176.053 174.600 0.146 0.000 1.327 4 S CA -0.412 57.857 58.200 0.114 0.000 1.055 4 S CB 0.474 63.772 63.200 0.162 0.000 0.868 4 S HN 0.509 nan 8.310 nan 0.000 0.506 5 L N 2.309 123.597 121.223 0.108 0.000 2.127 5 L HA -0.107 4.233 4.340 -0.000 0.000 0.211 5 L C 1.431 178.368 176.870 0.112 0.000 1.089 5 L CA 1.255 56.147 54.840 0.087 0.000 0.757 5 L CB -0.264 41.821 42.059 0.043 0.000 0.899 5 L HN 0.643 nan 8.230 nan 0.000 0.434 6 L N -2.002 119.317 121.223 0.161 0.000 2.629 6 L HA -0.058 4.281 4.340 -0.000 0.000 0.230 6 L C 1.862 178.917 176.870 0.310 0.000 1.151 6 L CA -0.282 54.665 54.840 0.180 0.000 0.924 6 L CB -0.428 41.731 42.059 0.167 0.000 1.137 6 L HN 0.158 nan 8.230 nan 0.000 0.457 7 Y N 1.606 122.018 120.300 0.186 0.000 2.081 7 Y HA -0.252 4.298 4.550 -0.000 0.000 0.280 7 Y C 2.305 178.281 175.900 0.127 0.000 1.163 7 Y CA 1.936 60.133 58.100 0.161 0.000 1.135 7 Y CB -0.381 38.132 38.460 0.088 0.000 0.970 7 Y HN 0.162 nan 8.280 nan 0.000 0.498 8 G N -1.364 107.497 108.800 0.102 0.000 2.418 8 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.217 8 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.217 8 G C 1.594 176.471 174.900 -0.038 0.000 1.158 8 G CA 1.013 46.121 45.100 0.013 0.000 0.771 8 G HN 0.592 nan 8.290 nan 0.000 0.545 9 Y N 0.748 120.961 120.300 -0.144 0.000 2.128 9 Y HA -0.090 4.460 4.550 -0.000 0.000 0.284 9 Y C 2.329 178.042 175.900 -0.312 0.000 1.154 9 Y CA 1.634 59.581 58.100 -0.255 0.000 1.149 9 Y CB -0.314 37.921 38.460 -0.375 0.000 0.976 9 Y HN 0.164 nan 8.280 nan 0.000 0.505 10 F N -0.981 118.914 119.950 -0.092 0.000 2.206 10 F HA -0.104 4.423 4.527 -0.000 0.000 0.298 10 F C 2.134 177.775 175.800 -0.264 0.000 1.090 10 F CA 0.965 58.854 58.000 -0.185 0.000 1.323 10 F CB -0.970 37.985 39.000 -0.074 0.000 1.028 10 F HN 0.154 nan 8.300 nan 0.000 0.492 11 L N 0.649 121.714 121.223 -0.264 0.000 2.017 11 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 11 L C 1.946 178.642 176.870 -0.290 0.000 1.073 11 L CA 2.078 56.675 54.840 -0.405 0.000 0.745 11 L CB -1.055 40.619 42.059 -0.643 0.000 0.894 11 L HN 0.139 nan 8.230 nan 0.000 0.432 12 D N -1.254 119.005 120.400 -0.235 0.000 2.117 12 D HA -0.212 4.428 4.640 -0.000 0.000 0.197 12 D C 2.288 178.463 176.300 -0.209 0.000 0.987 12 D CA 1.473 55.368 54.000 -0.175 0.000 0.829 12 D CB -0.051 40.692 40.800 -0.095 0.000 0.961 12 D HN 0.564 nan 8.370 nan 0.000 0.460 13 S N -0.698 114.860 115.700 -0.238 0.000 2.402 13 S HA -0.171 4.299 4.470 -0.000 0.000 0.229 13 S C 2.151 176.679 174.600 -0.120 0.000 1.021 13 S CA 0.573 58.656 58.200 -0.195 0.000 0.974 13 S CB -1.060 62.012 63.200 -0.213 0.000 0.800 13 S HN 0.580 nan 8.310 nan 0.000 0.484 14 W N 2.206 123.354 121.300 -0.252 0.000 2.407 14 W HA 0.024 4.684 4.660 0.000 0.000 0.305 14 W C 1.718 177.948 176.519 -0.481 0.000 1.196 14 W CA 0.772 57.972 57.345 -0.242 0.000 1.311 14 W CB -0.385 28.976 29.460 -0.165 0.000 1.135 14 W HN 0.331 nan 8.180 nan 0.000 0.514 15 L N 1.231 122.202 121.223 -0.421 0.000 2.131 15 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 15 L C 1.960 178.404 176.870 -0.710 0.000 1.092 15 L CA 2.007 56.365 54.840 -0.802 0.000 0.759 15 L CB -0.889 40.310 42.059 -1.433 0.000 0.903 15 L HN -0.029 nan 8.230 nan 0.000 0.435 16 D N -0.810 119.308 120.400 -0.470 0.000 2.328 16 D HA 0.057 4.696 4.640 -0.000 0.000 0.221 16 D C 1.397 177.404 176.300 -0.487 0.000 1.072 16 D CA 0.562 54.385 54.000 -0.295 0.000 0.850 16 D CB 0.121 40.876 40.800 -0.075 0.000 0.922 16 D HN 0.202 nan 8.370 nan 0.000 0.516 17 G N -0.354 107.921 108.800 -0.876 0.000 2.155 17 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.257 17 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.257 17 G C 1.056 175.713 174.900 -0.404 0.000 0.983 17 G CA 0.856 45.177 45.100 -1.298 0.000 0.676 17 G HN 0.393 nan 8.290 nan 0.000 0.528 18 T N 0.010 114.429 114.554 -0.225 0.000 2.937 18 T HA 0.426 4.776 4.350 -0.000 0.000 0.260 18 T C 1.627 176.375 174.700 0.079 0.000 1.051 18 T CA 1.429 63.506 62.100 -0.040 0.000 1.141 18 T CB 0.086 68.913 68.868 -0.069 0.000 0.879 18 T HN 1.367 nan 8.240 nan 0.000 0.459 19 A N 2.176 125.061 122.820 0.108 0.000 2.331 19 A HA 0.630 4.950 4.320 -0.000 0.000 0.283 19 A C 0.572 178.386 177.584 0.383 0.000 1.142 19 A CA -0.718 51.471 52.037 0.253 0.000 0.812 19 A CB 0.425 19.621 19.000 0.327 0.000 1.074 19 A HN 0.407 nan 8.150 nan 0.000 0.497 20 S N 0.681 116.561 115.700 0.300 0.000 2.747 20 S HA 0.393 4.863 4.470 -0.000 0.000 0.300 20 S C 0.838 175.643 174.600 0.342 0.000 1.121 20 S CA 0.085 58.408 58.200 0.205 0.000 0.995 20 S CB 1.237 64.480 63.200 0.071 0.000 1.113 20 S HN 0.829 nan 8.310 nan 0.000 0.547 21 E N 0.756 121.128 120.200 0.286 0.000 2.110 21 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 21 E C 0.359 177.023 176.600 0.106 0.000 0.988 21 E CA 1.049 57.595 56.400 0.243 0.000 0.804 21 E CB -0.174 29.620 29.700 0.156 0.000 0.745 21 E HN 0.723 nan 8.360 nan 0.000 0.458 26 V N 1.908 121.790 119.914 -0.054 0.000 2.343 26 V HA -0.149 3.970 4.120 -0.000 0.000 0.247 26 V C 2.560 178.607 176.094 -0.078 0.000 1.051 26 V CA 2.378 64.655 62.300 -0.039 0.000 1.036 26 V CB -0.609 31.214 31.823 0.000 0.000 0.654 26 V HN 0.488 nan 8.190 nan 0.000 0.451 27 A N -0.177 122.531 122.820 -0.186 0.000 1.902 27 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 27 A C 2.388 179.853 177.584 -0.197 0.000 1.181 27 A CA 2.113 53.958 52.037 -0.321 0.000 0.623 27 A CB -0.677 17.779 19.000 -0.907 0.000 0.818 27 A HN 0.343 nan 8.150 nan 0.000 0.443 28 V N 0.688 120.504 119.914 -0.163 0.000 2.295 28 V HA -0.295 3.825 4.120 -0.000 0.000 0.246 28 V C 2.178 178.239 176.094 -0.056 0.000 1.049 28 V CA 2.237 64.480 62.300 -0.095 0.000 1.024 28 V CB -1.142 30.631 31.823 -0.083 0.000 0.648 28 V HN 0.637 nan 8.190 nan 0.000 0.447 29 N N 0.231 118.902 118.700 -0.049 0.000 2.166 29 N HA -0.143 4.597 4.740 -0.000 0.000 0.186 29 N C 1.822 177.323 175.510 -0.015 0.000 1.019 29 N CA 1.152 54.186 53.050 -0.026 0.000 0.856 29 N CB -0.221 38.254 38.487 -0.020 0.000 0.993 29 N HN 0.495 nan 8.380 nan 0.000 0.426 30 A N 0.429 123.239 122.820 -0.015 0.000 2.066 30 A HA 0.183 4.503 4.320 -0.000 0.000 0.218 30 A C 1.664 179.255 177.584 0.010 0.000 1.157 30 A CA 1.210 53.250 52.037 0.006 0.000 0.670 30 A CB -0.377 18.636 19.000 0.023 0.000 0.804 30 A HN 0.386 nan 8.150 nan 0.000 0.453 31 G N -0.938 107.861 108.800 -0.001 0.000 2.132 31 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.234 31 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.234 31 G C 0.299 175.216 174.900 0.029 0.000 0.989 31 G CA 0.555 45.660 45.100 0.009 0.000 0.676 31 G HN 0.429 nan 8.290 nan 0.000 0.522 32 D N -0.228 120.194 120.400 0.037 0.000 2.348 32 D HA 0.230 4.870 4.640 -0.000 0.000 0.211 32 D C 1.256 177.624 176.300 0.113 0.000 0.998 32 D CA 0.716 54.781 54.000 0.110 0.000 0.873 32 D CB 0.547 41.478 40.800 0.219 0.000 0.925 32 D HN 0.494 nan 8.370 nan 0.000 0.524 33 L N -0.115 121.116 121.223 0.014 0.000 2.424 33 L HA 0.278 4.618 4.340 -0.000 0.000 0.258 33 L C 0.205 177.076 176.870 0.001 0.000 0.995 33 L CA -0.795 54.057 54.840 0.020 0.000 0.821 33 L CB 2.412 44.424 42.059 -0.078 0.000 1.383 33 L HN -0.187 nan 8.230 nan 0.000 0.410 34 T N -2.488 112.080 114.554 0.023 0.000 2.874 34 T HA 0.152 4.502 4.350 -0.000 0.000 0.281 34 T C 0.553 175.245 174.700 -0.013 0.000 0.994 34 T CA -0.427 61.675 62.100 0.002 0.000 1.015 34 T CB 1.737 70.608 68.868 0.005 0.000 1.028 34 T HN 0.577 nan 8.240 nan 0.000 0.523 35 Q N 0.320 120.107 119.800 -0.022 0.000 2.124 35 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 35 Q C 2.115 178.099 176.000 -0.026 0.000 0.977 35 Q CA 2.201 57.985 55.803 -0.032 0.000 0.850 35 Q CB -0.569 28.151 28.738 -0.029 0.000 0.901 35 Q HN 0.923 nan 8.270 nan 0.000 0.429 36 E N 0.353 120.545 120.200 -0.014 0.000 2.085 36 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 36 E C 1.631 178.239 176.600 0.013 0.000 0.994 36 E CA 1.945 58.339 56.400 -0.009 0.000 0.801 36 E CB -0.154 29.538 29.700 -0.014 0.000 0.743 36 E HN 0.574 nan 8.360 nan 0.000 0.453 37 E N -0.207 120.018 120.200 0.042 0.000 2.072 37 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 37 E C 2.086 178.754 176.600 0.115 0.000 0.985 37 E CA 0.911 57.406 56.400 0.158 0.000 0.801 37 E CB -0.234 29.611 29.700 0.241 0.000 0.750 37 E HN 0.419 nan 8.360 nan 0.000 0.452 38 A N 1.703 124.516 122.820 -0.012 0.000 1.902 38 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 38 A C 1.663 179.150 177.584 -0.161 0.000 1.181 38 A CA 1.884 53.846 52.037 -0.125 0.000 0.623 38 A CB -0.434 18.483 19.000 -0.138 0.000 0.818 38 A HN 0.102 nan 8.150 nan 0.000 0.443 39 D N -0.508 119.837 120.400 -0.091 0.000 2.117 39 D HA -0.112 4.528 4.640 -0.000 0.000 0.197 39 D C 1.916 178.179 176.300 -0.062 0.000 0.987 39 D CA 1.359 55.308 54.000 -0.084 0.000 0.829 39 D CB -0.229 40.544 40.800 -0.046 0.000 0.961 39 D HN 0.490 nan 8.370 nan 0.000 0.460 40 K N -0.059 120.346 120.400 0.008 0.000 2.026 40 K HA -0.032 4.288 4.320 -0.000 0.000 0.208 40 K C 1.167 177.840 176.600 0.122 0.000 1.048 40 K CA 0.417 56.761 56.287 0.096 0.000 0.929 40 K CB 0.023 32.635 32.500 0.186 0.000 0.713 40 K HN 0.089 nan 8.250 nan 0.000 0.439 44 Y N 3.404 123.723 120.300 0.031 0.000 2.457 44 Y HA 0.487 5.037 4.550 -0.000 0.000 0.341 44 Y C -2.365 173.718 175.900 0.304 0.000 1.240 44 Y CA -1.090 57.078 58.100 0.113 0.000 1.437 44 Y CB 0.285 38.790 38.460 0.075 0.000 1.328 44 Y HN 0.136 nan 8.280 nan 0.000 0.588 45 P HA -0.053 nan 4.420 nan 0.000 0.282 45 P C -0.885 176.567 177.300 0.253 0.000 1.274 45 P CA -0.343 62.948 63.100 0.319 0.000 0.770 45 P CB 0.172 31.971 31.700 0.165 0.000 0.867 46 W N 4.322 125.608 121.300 -0.024 0.000 2.435 46 W HA 0.231 4.891 4.660 -0.000 0.000 0.337 46 W C 1.208 177.462 176.519 -0.442 0.000 1.300 46 W CA 2.281 59.203 57.345 -0.706 0.000 1.298 46 W CB -0.104 28.812 29.460 -0.907 0.000 1.217 46 W HN 0.825 nan 8.180 nan 0.000 0.565 47 G N 3.399 111.501 108.800 -1.165 0.000 2.162 47 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.260 47 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.260 47 G C 1.053 175.702 174.900 -0.419 0.000 0.976 47 G CA 0.351 44.824 45.100 -1.045 0.000 0.655 47 G HN 1.399 nan 8.290 nan 0.000 0.533 48 A N -0.303 122.342 122.820 -0.291 0.000 2.032 48 A HA -0.044 4.276 4.320 -0.000 0.000 0.221 48 A C 2.058 179.783 177.584 0.235 0.000 1.165 48 A CA 1.943 53.957 52.037 -0.039 0.000 0.645 48 A CB -0.733 18.226 19.000 -0.069 0.000 0.807 48 A HN 0.847 nan 8.150 nan 0.000 0.453 49 W N 0.308 121.527 121.300 -0.135 0.000 2.425 49 W HA -0.060 4.600 4.660 -0.000 0.000 0.277 49 W C 0.893 177.345 176.519 -0.112 0.000 1.231 49 W CA -0.329 56.950 57.345 -0.111 0.000 1.248 49 W CB -0.094 29.291 29.460 -0.125 0.000 1.117 49 W HN 0.302 nan 8.180 nan 0.000 0.568 50 N N 0.000 118.748 118.700 0.080 0.000 1.763 50 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 50 N CA 0.000 53.053 53.050 0.005 0.000 0.885 50 N CB 0.000 38.443 38.487 -0.074 0.000 1.341 50 N HN 0.000 nan 8.380 nan 0.000 0.667