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_A 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 0.000 174.591 174.600 -0.016 0.000 1.055 2 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 2 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 3 E N 2.632 122.818 120.200 -0.024 0.000 2.313 3 E HA 0.443 4.793 4.350 -0.000 0.000 0.276 3 E C -0.773 175.843 176.600 0.026 0.000 1.031 3 E CA -0.050 56.327 56.400 -0.039 0.000 0.857 3 E CB 0.765 30.413 29.700 -0.086 0.000 1.040 3 E HN 0.201 nan 8.360 nan 0.000 0.408 4 S N 4.052 119.794 115.700 0.071 0.000 2.560 4 S HA -0.022 4.447 4.470 -0.000 0.000 0.284 4 S C 1.292 175.986 174.600 0.156 0.000 1.327 4 S CA -0.323 57.952 58.200 0.124 0.000 1.055 4 S CB 0.751 64.054 63.200 0.171 0.000 0.868 4 S HN 0.613 nan 8.310 nan 0.000 0.506 5 L N 2.919 124.214 121.223 0.119 0.000 2.079 5 L HA -0.090 4.250 4.340 -0.000 0.000 0.210 5 L C 1.487 178.436 176.870 0.131 0.000 1.081 5 L CA 1.421 56.322 54.840 0.101 0.000 0.752 5 L CB -0.133 41.961 42.059 0.058 0.000 0.896 5 L HN 0.656 nan 8.230 nan 0.000 0.433 6 L N -1.888 119.444 121.223 0.181 0.000 2.629 6 L HA -0.063 4.277 4.340 -0.000 0.000 0.230 6 L C 1.714 178.776 176.870 0.321 0.000 1.151 6 L CA -0.257 54.705 54.840 0.204 0.000 0.924 6 L CB -0.491 41.687 42.059 0.198 0.000 1.137 6 L HN 0.230 nan 8.230 nan 0.000 0.457 7 Y N 1.573 121.992 120.300 0.198 0.000 2.081 7 Y HA -0.257 4.293 4.550 -0.000 0.000 0.280 7 Y C 2.314 178.296 175.900 0.136 0.000 1.163 7 Y CA 1.941 60.145 58.100 0.172 0.000 1.135 7 Y CB -0.378 38.141 38.460 0.098 0.000 0.970 7 Y HN 0.164 nan 8.280 nan 0.000 0.498 8 G N -1.319 107.551 108.800 0.117 0.000 2.440 8 G HA2 -0.369 3.590 3.960 -0.000 0.000 0.218 8 G HA3 -0.369 3.590 3.960 -0.000 0.000 0.218 8 G C 1.584 176.459 174.900 -0.041 0.000 1.154 8 G CA 1.046 46.160 45.100 0.024 0.000 0.767 8 G HN 0.591 nan 8.290 nan 0.000 0.552 9 Y N 0.779 121.001 120.300 -0.130 0.000 2.114 9 Y HA -0.082 4.468 4.550 -0.000 0.000 0.284 9 Y C 2.361 178.096 175.900 -0.275 0.000 1.143 9 Y CA 1.606 59.565 58.100 -0.235 0.000 1.135 9 Y CB -0.375 37.869 38.460 -0.361 0.000 0.980 9 Y HN 0.161 nan 8.280 nan 0.000 0.499 10 F N -0.827 119.052 119.950 -0.118 0.000 2.259 10 F HA -0.123 4.404 4.527 -0.000 0.000 0.298 10 F C 2.156 177.808 175.800 -0.247 0.000 1.088 10 F CA 1.055 58.942 58.000 -0.189 0.000 1.358 10 F CB -0.981 37.979 39.000 -0.067 0.000 1.040 10 F HN 0.172 nan 8.300 nan 0.000 0.505 11 L N 0.563 121.636 121.223 -0.250 0.000 2.046 11 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 11 L C 1.937 178.672 176.870 -0.225 0.000 1.077 11 L CA 2.049 56.670 54.840 -0.364 0.000 0.747 11 L CB -1.053 40.634 42.059 -0.621 0.000 0.896 11 L HN 0.113 nan 8.230 nan 0.000 0.432 12 D N -1.353 118.927 120.400 -0.200 0.000 2.117 12 D HA -0.168 4.472 4.640 -0.000 0.000 0.197 12 D C 2.036 178.257 176.300 -0.131 0.000 0.987 12 D CA 1.471 55.393 54.000 -0.129 0.000 0.829 12 D CB 0.065 40.802 40.800 -0.105 0.000 0.961 12 D HN 0.423 nan 8.370 nan 0.000 0.460 13 S N -0.467 115.115 115.700 -0.196 0.000 2.402 13 S HA -0.111 4.359 4.470 -0.000 0.000 0.229 13 S C 1.652 176.263 174.600 0.019 0.000 1.021 13 S CA 0.542 58.659 58.200 -0.139 0.000 0.974 13 S CB -0.483 62.597 63.200 -0.201 0.000 0.800 13 S HN 0.493 nan 8.310 nan 0.000 0.484 14 W N 2.392 123.643 121.300 -0.082 0.000 2.407 14 W HA -0.011 4.649 4.660 -0.000 0.000 0.305 14 W C 1.464 177.909 176.519 -0.124 0.000 1.196 14 W CA 0.783 58.142 57.345 0.025 0.000 1.311 14 W CB -0.483 28.986 29.460 0.015 0.000 1.135 14 W HN 0.254 nan 8.180 nan 0.000 0.514 15 L N 1.314 122.487 121.223 -0.082 0.000 2.127 15 L HA -0.253 4.087 4.340 -0.000 0.000 0.211 15 L C 1.890 178.600 176.870 -0.265 0.000 1.089 15 L CA 2.042 56.705 54.840 -0.295 0.000 0.757 15 L CB -0.883 40.852 42.059 -0.539 0.000 0.899 15 L HN -0.010 nan 8.230 nan 0.000 0.434 16 D N -0.886 119.392 120.400 -0.204 0.000 2.328 16 D HA 0.061 4.701 4.640 -0.000 0.000 0.221 16 D C 1.369 177.433 176.300 -0.393 0.000 1.072 16 D CA 0.512 54.391 54.000 -0.202 0.000 0.850 16 D CB 0.009 40.761 40.800 -0.079 0.000 0.922 16 D HN 0.182 nan 8.370 nan 0.000 0.516 17 G N 0.505 108.902 108.800 -0.672 0.000 2.179 17 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.257 17 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.257 17 G C 1.073 175.697 174.900 -0.460 0.000 1.010 17 G CA 1.200 45.603 45.100 -1.162 0.000 0.736 17 G HN 0.602 nan 8.290 nan 0.000 0.513 18 T N -3.038 111.408 114.554 -0.180 0.000 2.937 18 T HA 0.560 4.910 4.350 -0.000 0.000 0.260 18 T C 1.433 176.212 174.700 0.133 0.000 1.051 18 T CA 1.527 63.618 62.100 -0.015 0.000 1.141 18 T CB 0.253 69.098 68.868 -0.038 0.000 0.879 18 T HN 1.610 nan 8.240 nan 0.000 0.459 19 A N 2.079 125.024 122.820 0.207 0.000 2.331 19 A HA 0.673 4.993 4.320 -0.000 0.000 0.283 19 A C 0.583 178.423 177.584 0.427 0.000 1.142 19 A CA -0.567 51.664 52.037 0.323 0.000 0.812 19 A CB 0.616 19.850 19.000 0.391 0.000 1.074 19 A HN 0.651 nan 8.150 nan 0.000 0.497 20 S N 1.269 117.127 115.700 0.263 0.000 2.747 20 S HA 0.406 4.875 4.470 -0.000 0.000 0.300 20 S C 0.546 175.261 174.600 0.193 0.000 1.121 20 S CA -0.421 57.821 58.200 0.069 0.000 0.995 20 S CB 0.990 64.194 63.200 0.006 0.000 1.113 20 S HN 0.685 nan 8.310 nan 0.000 0.547 21 E N 0.396 120.659 120.200 0.105 0.000 2.110 21 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 21 E C 0.940 177.561 176.600 0.035 0.000 0.988 21 E CA 0.826 57.296 56.400 0.117 0.000 0.804 21 E CB -0.017 29.704 29.700 0.035 0.000 0.745 21 E HN 0.704 nan 8.360 nan 0.000 0.458 26 V N 1.895 121.770 119.914 -0.065 0.000 2.332 26 V HA -0.227 3.892 4.120 -0.000 0.000 0.248 26 V C 2.477 178.524 176.094 -0.078 0.000 1.055 26 V CA 2.509 64.782 62.300 -0.045 0.000 1.038 26 V CB -0.533 31.285 31.823 -0.008 0.000 0.651 26 V HN 0.495 nan 8.190 nan 0.000 0.450 27 A N -0.262 122.450 122.820 -0.180 0.000 1.902 27 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 27 A C 2.387 179.865 177.584 -0.177 0.000 1.181 27 A CA 2.049 53.914 52.037 -0.287 0.000 0.623 27 A CB -0.655 17.852 19.000 -0.822 0.000 0.818 27 A HN 0.343 nan 8.150 nan 0.000 0.443 28 V N 0.979 120.799 119.914 -0.157 0.000 2.295 28 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 28 V C 2.290 178.351 176.094 -0.055 0.000 1.049 28 V CA 2.185 64.429 62.300 -0.093 0.000 1.024 28 V CB -1.043 30.728 31.823 -0.087 0.000 0.648 28 V HN 0.542 nan 8.190 nan 0.000 0.447 29 N N 0.746 119.416 118.700 -0.050 0.000 2.166 29 N HA -0.109 4.630 4.740 -0.000 0.000 0.186 29 N C 1.775 177.276 175.510 -0.015 0.000 1.019 29 N CA 1.674 54.708 53.050 -0.028 0.000 0.856 29 N CB -0.546 37.927 38.487 -0.023 0.000 0.993 29 N HN 0.504 nan 8.380 nan 0.000 0.426 30 A N -0.289 122.522 122.820 -0.014 0.000 2.119 30 A HA 0.287 4.606 4.320 -0.000 0.000 0.217 30 A C 1.582 179.174 177.584 0.013 0.000 1.153 30 A CA 1.296 53.337 52.037 0.007 0.000 0.692 30 A CB -0.489 18.525 19.000 0.024 0.000 0.799 30 A HN 0.376 nan 8.150 nan 0.000 0.458 31 G N -0.915 107.886 108.800 0.002 0.000 2.141 31 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.242 31 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.242 31 G C 0.318 175.239 174.900 0.034 0.000 0.982 31 G CA 0.559 45.666 45.100 0.012 0.000 0.662 31 G HN 0.426 nan 8.290 nan 0.000 0.527 32 D N -0.196 120.231 120.400 0.045 0.000 2.347 32 D HA 0.224 4.864 4.640 -0.000 0.000 0.213 32 D C 1.286 177.659 176.300 0.122 0.000 0.985 32 D CA 0.786 54.858 54.000 0.119 0.000 0.879 32 D CB 0.510 41.442 40.800 0.220 0.000 0.919 32 D HN 0.509 nan 8.370 nan 0.000 0.526 33 L N -0.382 120.854 121.223 0.022 0.000 2.424 33 L HA 0.278 4.618 4.340 -0.000 0.000 0.258 33 L C 0.160 177.033 176.870 0.006 0.000 0.995 33 L CA -0.827 54.031 54.840 0.030 0.000 0.821 33 L CB 2.392 44.413 42.059 -0.064 0.000 1.383 33 L HN -0.198 nan 8.230 nan 0.000 0.410 34 T N -2.643 111.926 114.554 0.025 0.000 2.902 34 T HA 0.167 4.517 4.350 -0.000 0.000 0.280 34 T C 0.530 175.222 174.700 -0.014 0.000 0.992 34 T CA -0.421 61.681 62.100 0.003 0.000 1.015 34 T CB 1.767 70.638 68.868 0.006 0.000 1.044 34 T HN 0.579 nan 8.240 nan 0.000 0.520 35 Q N 0.398 120.183 119.800 -0.025 0.000 2.124 35 Q HA -0.120 4.219 4.340 -0.000 0.000 0.202 35 Q C 1.946 177.927 176.000 -0.031 0.000 0.977 35 Q CA 1.926 57.706 55.803 -0.037 0.000 0.850 35 Q CB -0.565 28.152 28.738 -0.035 0.000 0.901 35 Q HN 0.859 nan 8.270 nan 0.000 0.429 36 E N 0.248 120.438 120.200 -0.018 0.000 2.085 36 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 36 E C 1.889 178.495 176.600 0.010 0.000 0.994 36 E CA 1.589 57.982 56.400 -0.013 0.000 0.801 36 E CB -0.078 29.613 29.700 -0.016 0.000 0.743 36 E HN 0.514 nan 8.360 nan 0.000 0.453 37 E N 0.054 120.279 120.200 0.041 0.000 2.072 37 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 37 E C 2.061 178.733 176.600 0.121 0.000 0.985 37 E CA 0.889 57.384 56.400 0.159 0.000 0.801 37 E CB -0.151 29.695 29.700 0.242 0.000 0.750 37 E HN 0.279 nan 8.360 nan 0.000 0.452 38 A N 1.704 124.519 122.820 -0.009 0.000 1.902 38 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 38 A C 1.673 179.158 177.584 -0.164 0.000 1.181 38 A CA 1.833 53.795 52.037 -0.125 0.000 0.623 38 A CB -0.395 18.518 19.000 -0.146 0.000 0.818 38 A HN 0.106 nan 8.150 nan 0.000 0.443 39 D N -0.434 119.908 120.400 -0.098 0.000 2.117 39 D HA -0.114 4.526 4.640 -0.000 0.000 0.197 39 D C 1.904 178.159 176.300 -0.074 0.000 0.987 39 D CA 1.346 55.287 54.000 -0.098 0.000 0.829 39 D CB -0.267 40.497 40.800 -0.060 0.000 0.961 39 D HN 0.476 nan 8.370 nan 0.000 0.460 40 K N 0.096 120.499 120.400 0.004 0.000 2.032 40 K HA -0.071 4.249 4.320 -0.000 0.000 0.209 40 K C 1.228 177.907 176.600 0.132 0.000 1.048 40 K CA 0.519 56.862 56.287 0.092 0.000 0.927 40 K CB -0.051 32.563 32.500 0.191 0.000 0.712 40 K HN 0.090 nan 8.250 nan 0.000 0.441 44 Y N 3.887 124.209 120.300 0.035 0.000 2.301 44 Y HA 0.566 5.116 4.550 -0.000 0.000 0.328 44 Y C -2.238 173.857 175.900 0.325 0.000 1.242 44 Y CA -1.585 56.589 58.100 0.123 0.000 1.323 44 Y CB 0.432 38.940 38.460 0.080 0.000 1.266 44 Y HN 0.117 nan 8.280 nan 0.000 0.527 45 P HA -0.099 nan 4.420 nan 0.000 0.276 45 P C -0.862 176.548 177.300 0.184 0.000 1.253 45 P CA -0.280 62.972 63.100 0.254 0.000 0.766 45 P CB 0.303 32.070 31.700 0.111 0.000 0.845 46 W N 4.441 125.677 121.300 -0.107 0.000 2.397 46 W HA 0.333 4.992 4.660 -0.000 0.000 0.327 46 W C 1.192 177.464 176.519 -0.411 0.000 1.421 46 W CA 1.991 58.941 57.345 -0.660 0.000 1.288 46 W CB -0.347 28.623 29.460 -0.817 0.000 1.312 46 W HN 0.847 nan 8.180 nan 0.000 0.559 47 G N 3.898 112.094 108.800 -1.007 0.000 2.168 47 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.257 47 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.257 47 G C 1.010 175.695 174.900 -0.359 0.000 0.997 47 G CA 0.379 44.994 45.100 -0.809 0.000 0.708 47 G HN 1.300 nan 8.290 nan 0.000 0.520 48 A N -0.985 121.687 122.820 -0.247 0.000 2.019 48 A HA 0.136 4.456 4.320 -0.000 0.000 0.219 48 A C 1.479 179.176 177.584 0.188 0.000 1.164 48 A CA 1.797 53.793 52.037 -0.068 0.000 0.644 48 A CB -0.304 18.627 19.000 -0.114 0.000 0.805 48 A HN 0.720 nan 8.150 nan 0.000 0.449 49 W N 0.311 121.538 121.300 -0.123 0.000 3.015 49 W HA 0.357 5.017 4.660 -0.000 0.000 0.429 49 W C 0.453 176.885 176.519 -0.146 0.000 0.976 49 W CA -1.694 55.587 57.345 -0.106 0.000 2.086 49 W CB -1.086 28.327 29.460 -0.078 0.000 1.125 49 W HN 0.239 nan 8.180 nan 0.000 0.721 50 N N 0.000 118.697 118.700 -0.005 0.000 1.763 50 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 50 N CA 0.000 52.990 53.050 -0.099 0.000 0.885 50 N CB 0.000 38.349 38.487 -0.229 0.000 1.341 50 N HN 0.000 nan 8.380 nan 0.000 0.667