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 1lob_1_B DATA FIRST_RESID 1 DATA SEQUENCE ETSYTLNEVV PLKEFVPEWV RIGFSATTGA EFAAHEVLSW YFHSELA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.567 176.600 -0.055 0.000 1.382 1 E CA 0.000 56.383 56.400 -0.028 0.000 0.976 1 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 2 T N 1.074 115.590 114.554 -0.063 0.000 2.792 2 T HA 0.652 5.002 4.350 0.000 0.000 0.280 2 T C -0.192 174.389 174.700 -0.198 0.000 0.990 2 T CA -0.345 61.673 62.100 -0.135 0.000 0.960 2 T CB 1.597 70.430 68.868 -0.057 0.000 0.939 2 T HN -0.107 nan 8.240 nan 0.000 0.439 3 S N 1.996 117.459 115.700 -0.395 0.000 2.569 3 S HA 0.748 5.218 4.470 0.000 0.000 0.280 3 S C -1.715 172.475 174.600 -0.683 0.000 1.111 3 S CA -0.909 57.087 58.200 -0.340 0.000 0.887 3 S CB 1.226 64.334 63.200 -0.152 0.000 1.095 3 S HN 0.636 nan 8.310 nan 0.000 0.476 4 Y N 0.186 120.496 120.300 0.016 0.000 2.396 4 Y HA 0.575 5.125 4.550 0.000 0.000 0.332 4 Y C 0.009 175.920 175.900 0.019 0.000 1.034 4 Y CA -0.687 57.422 58.100 0.015 0.000 1.057 4 Y CB 2.263 40.732 38.460 0.014 0.000 1.220 4 Y HN 0.571 nan 8.280 nan 0.000 0.440 5 T N 4.431 119.065 114.554 0.132 0.000 2.876 5 T HA 0.674 5.025 4.350 0.000 0.000 0.289 5 T C -1.702 173.047 174.700 0.081 0.000 1.014 5 T CA -0.642 61.510 62.100 0.087 0.000 0.986 5 T CB 1.801 70.698 68.868 0.049 0.000 1.021 5 T HN 0.411 nan 8.240 nan 0.000 0.458 6 L N 2.743 124.005 121.223 0.066 0.000 2.464 6 L HA 0.713 5.053 4.340 0.000 0.000 0.266 6 L C -1.535 175.360 176.870 0.042 0.000 0.965 6 L CA -0.477 54.394 54.840 0.051 0.000 0.833 6 L CB 1.903 43.991 42.059 0.048 0.000 1.296 6 L HN 0.552 nan 8.230 nan 0.000 0.405 7 N N 2.507 121.227 118.700 0.034 0.000 2.319 7 N HA 0.783 5.523 4.740 0.000 0.000 0.305 7 N C -1.564 173.962 175.510 0.027 0.000 1.103 7 N CA -0.518 52.550 53.050 0.031 0.000 0.815 7 N CB 1.729 40.232 38.487 0.027 0.000 1.288 7 N HN 0.597 nan 8.380 nan 0.000 0.493 8 E N 0.459 120.675 120.200 0.027 0.000 2.378 8 E HA 0.326 4.676 4.350 0.000 0.000 0.283 8 E C -1.816 174.804 176.600 0.033 0.000 0.979 8 E CA -0.590 55.826 56.400 0.026 0.000 0.795 8 E CB 1.336 31.048 29.700 0.020 0.000 1.221 8 E HN 0.177 nan 8.360 nan 0.000 0.428 9 V N 3.753 123.689 119.914 0.038 0.000 2.427 9 V HA 0.391 4.511 4.120 0.000 0.000 0.268 9 V C -0.386 175.752 176.094 0.073 0.000 1.046 9 V CA -0.359 61.970 62.300 0.047 0.000 0.970 9 V CB 1.080 32.928 31.823 0.042 0.000 1.001 9 V HN 0.505 nan 8.190 nan 0.000 0.476 10 V N 7.923 127.891 119.914 0.091 0.000 2.385 10 V HA 0.296 4.416 4.120 0.000 0.000 0.277 10 V C -2.024 174.178 176.094 0.180 0.000 1.012 10 V CA -1.261 61.136 62.300 0.161 0.000 0.832 10 V CB 1.847 33.738 31.823 0.114 0.000 1.028 10 V HN 0.792 nan 8.190 nan 0.000 0.436 11 P HA 0.090 nan 4.420 nan 0.000 0.252 11 P C 1.016 178.321 177.300 0.008 0.000 1.694 11 P CA -0.184 62.938 63.100 0.037 0.000 1.163 11 P CB 0.781 32.452 31.700 -0.048 0.000 1.934 12 L N 2.400 123.680 121.223 0.096 0.000 2.103 12 L HA -0.226 4.114 4.340 0.000 0.000 0.215 12 L C 2.533 179.407 176.870 0.007 0.000 1.080 12 L CA 1.918 56.831 54.840 0.121 0.000 0.764 12 L CB -0.981 41.125 42.059 0.079 0.000 0.890 12 L HN 0.261 nan 8.230 nan 0.000 0.435 13 K N -0.564 119.798 120.400 -0.064 0.000 2.281 13 K HA -0.206 4.114 4.320 0.000 0.000 0.203 13 K C 1.529 178.027 176.600 -0.169 0.000 1.046 13 K CA 1.370 57.599 56.287 -0.097 0.000 0.938 13 K CB 0.068 32.512 32.500 -0.092 0.000 0.737 13 K HN 0.360 nan 8.250 nan 0.000 0.458 14 E N -0.527 119.463 120.200 -0.349 0.000 2.299 14 E HA -0.060 4.291 4.350 0.000 0.000 0.193 14 E C 1.435 177.726 176.600 -0.515 0.000 0.998 14 E CA 0.699 56.778 56.400 -0.535 0.000 0.851 14 E CB 0.047 29.235 29.700 -0.854 0.000 0.795 14 E HN 0.352 nan 8.360 nan 0.000 0.492 15 F N -0.356 119.592 119.950 -0.003 0.000 2.553 15 F HA 0.165 4.692 4.527 0.000 0.000 0.282 15 F C 1.129 176.930 175.800 0.001 0.000 1.089 15 F CA -0.165 57.834 58.000 -0.001 0.000 1.411 15 F CB 0.087 39.086 39.000 -0.001 0.000 1.125 15 F HN -0.283 nan 8.300 nan 0.000 0.610 16 V N 1.453 121.463 119.914 0.159 0.000 2.732 16 V HA 0.439 4.559 4.120 0.000 0.000 0.310 16 V C -1.869 174.258 176.094 0.054 0.000 1.053 16 V CA -1.981 60.379 62.300 0.099 0.000 0.957 16 V CB 1.832 33.715 31.823 0.100 0.000 1.018 16 V HN -0.088 nan 8.190 nan 0.000 0.452 17 P HA 0.269 nan 4.420 nan 0.000 0.274 17 P C 0.472 177.792 177.300 0.033 0.000 1.260 17 P CA -0.258 62.876 63.100 0.056 0.000 0.793 17 P CB 0.629 32.380 31.700 0.085 0.000 1.048 18 E N -0.961 119.257 120.200 0.029 0.000 2.110 18 E HA -0.118 4.232 4.350 0.000 0.000 0.193 18 E C -0.218 176.255 176.600 -0.213 0.000 0.988 18 E CA 1.226 57.572 56.400 -0.090 0.000 0.804 18 E CB -0.073 29.584 29.700 -0.072 0.000 0.745 18 E HN 0.429 nan 8.360 nan 0.000 0.458 19 W N 0.670 121.971 121.300 0.001 0.000 2.475 19 W HA 0.382 5.042 4.660 0.000 0.000 0.317 19 W C -0.496 176.021 176.519 -0.003 0.000 1.046 19 W CA -0.843 56.501 57.345 -0.001 0.000 1.215 19 W CB 1.295 30.752 29.460 -0.005 0.000 1.335 19 W HN -0.245 nan 8.180 nan 0.000 0.471 20 V N 0.708 120.747 119.914 0.209 0.000 3.074 20 V HA 0.680 4.800 4.120 0.000 0.000 0.314 20 V C -0.495 175.649 176.094 0.084 0.000 1.117 20 V CA -1.749 60.618 62.300 0.111 0.000 1.014 20 V CB 2.060 33.914 31.823 0.051 0.000 1.057 20 V HN 0.565 nan 8.190 nan 0.000 0.438 21 R N 1.239 121.761 120.500 0.037 0.000 2.668 21 R HA 0.784 5.124 4.340 0.000 0.000 0.279 21 R C -0.700 175.575 176.300 -0.042 0.000 0.976 21 R CA -0.672 55.426 56.100 -0.004 0.000 0.978 21 R CB 1.943 32.244 30.300 0.001 0.000 1.133 21 R HN 0.935 nan 8.270 nan 0.000 0.484 22 I N -1.707 118.807 120.570 -0.093 0.000 2.797 22 I HA 0.912 5.083 4.170 0.000 0.000 0.307 22 I C 0.123 176.192 176.117 -0.081 0.000 1.033 22 I CA -0.624 60.606 61.300 -0.117 0.000 1.071 22 I CB 2.367 40.227 38.000 -0.233 0.000 1.255 22 I HN 0.685 nan 8.210 nan 0.000 0.445 23 G N 2.483 111.152 108.800 -0.218 0.000 2.341 23 G HA2 0.524 4.484 3.960 0.000 0.000 0.299 23 G HA3 0.524 4.484 3.960 0.000 0.000 0.299 23 G C -2.013 172.496 174.900 -0.652 0.000 1.274 23 G CA -0.761 44.112 45.100 -0.378 0.000 0.853 23 G HN 0.521 nan 8.290 nan 0.000 0.493 24 F N 0.771 120.570 119.950 -0.253 0.000 2.561 24 F HA 0.804 5.331 4.527 0.000 0.000 0.321 24 F C 0.667 176.375 175.800 -0.152 0.000 1.065 24 F CA -0.502 57.354 58.000 -0.241 0.000 0.934 24 F CB 2.689 41.498 39.000 -0.319 0.000 1.215 24 F HN 0.663 nan 8.300 nan 0.000 0.471 25 S N 0.971 116.715 115.700 0.074 0.000 2.632 25 S HA 0.999 5.470 4.470 0.000 0.000 0.289 25 S C -1.144 173.417 174.600 -0.065 0.000 1.115 25 S CA -0.696 57.502 58.200 -0.003 0.000 0.889 25 S CB 2.128 65.312 63.200 -0.026 0.000 1.116 25 S HN 1.232 nan 8.310 nan 0.000 0.486 26 A N 0.850 123.595 122.820 -0.125 0.000 2.604 26 A HA 0.919 5.239 4.320 0.000 0.000 0.295 26 A C -0.418 177.029 177.584 -0.227 0.000 1.067 26 A CA -0.459 51.406 52.037 -0.286 0.000 0.683 26 A CB 1.254 20.007 19.000 -0.412 0.000 1.281 26 A HN 1.800 nan 8.150 nan 0.000 0.407 27 T N -1.371 113.020 114.554 -0.272 0.000 2.864 27 T HA 0.889 5.239 4.350 0.000 0.000 0.299 27 T C -0.227 174.454 174.700 -0.032 0.000 1.166 27 T CA -0.035 62.001 62.100 -0.107 0.000 1.007 27 T CB 1.529 70.360 68.868 -0.062 0.000 1.219 27 T HN 1.845 nan 8.240 nan 0.000 0.506 28 T N -2.011 112.572 114.554 0.049 0.000 2.887 28 T HA 0.895 5.246 4.350 0.000 0.000 0.292 28 T C 0.401 175.149 174.700 0.080 0.000 1.087 28 T CA -0.183 61.990 62.100 0.120 0.000 1.009 28 T CB 1.686 70.672 68.868 0.197 0.000 1.203 28 T HN 1.166 nan 8.240 nan 0.000 0.518 29 G N -0.265 108.592 108.800 0.093 0.000 3.324 29 G HA2 0.569 4.529 3.960 0.000 0.000 0.188 29 G HA3 0.569 4.529 3.960 0.000 0.000 0.188 29 G C 1.005 175.956 174.900 0.087 0.000 1.384 29 G CA 0.034 45.173 45.100 0.064 0.000 0.841 29 G HN 1.053 nan 8.290 nan 0.000 0.758 30 A N -0.481 122.383 122.820 0.075 0.000 2.123 30 A HA 0.407 4.727 4.320 0.000 0.000 0.214 30 A C 0.941 178.609 177.584 0.140 0.000 1.152 30 A CA 0.847 52.938 52.037 0.090 0.000 0.728 30 A CB -0.168 18.865 19.000 0.055 0.000 0.814 30 A HN 0.442 nan 8.150 nan 0.000 0.464 31 E N -1.463 118.807 120.200 0.116 0.000 2.264 31 E HA 0.635 4.986 4.350 0.000 0.000 0.260 31 E C -1.078 175.622 176.600 0.166 0.000 0.961 31 E CA -0.762 55.683 56.400 0.075 0.000 0.834 31 E CB 1.586 31.254 29.700 -0.053 0.000 1.230 31 E HN 0.396 nan 8.360 nan 0.000 0.412 32 F N -1.505 118.454 119.950 0.015 0.000 2.711 32 F HA 0.870 5.397 4.527 0.000 0.000 0.313 32 F C -1.391 174.404 175.800 -0.008 0.000 1.141 32 F CA -1.017 56.998 58.000 0.026 0.000 0.941 32 F CB 1.190 40.200 39.000 0.016 0.000 1.349 32 F HN 0.542 nan 8.300 nan 0.000 0.464 33 A N 0.651 123.585 122.820 0.191 0.000 2.597 33 A HA 0.820 5.140 4.320 0.000 0.000 0.292 33 A C -1.599 175.928 177.584 -0.095 0.000 1.057 33 A CA -0.556 51.458 52.037 -0.039 0.000 0.674 33 A CB 0.645 19.473 19.000 -0.287 0.000 1.278 33 A HN 2.006 nan 8.150 nan 0.000 0.416 34 A N 1.317 124.065 122.820 -0.119 0.000 2.363 34 A HA 0.642 4.963 4.320 0.000 0.000 0.270 34 A C -0.363 177.068 177.584 -0.254 0.000 1.121 34 A CA -0.116 51.867 52.037 -0.089 0.000 0.800 34 A CB -0.012 18.965 19.000 -0.038 0.000 1.052 34 A HN 0.746 nan 8.150 nan 0.000 0.493 35 H N 2.098 121.156 119.070 -0.019 0.000 2.800 35 H HA 0.395 4.951 4.556 0.000 0.000 0.322 35 H C -0.951 174.327 175.328 -0.083 0.000 0.979 35 H CA -0.249 55.767 56.048 -0.053 0.000 1.277 35 H CB 1.255 30.985 29.762 -0.054 0.000 1.484 35 H HN 0.802 nan 8.280 nan 0.000 0.512 36 E N 1.993 122.181 120.200 -0.021 0.000 2.317 36 E HA 0.439 4.789 4.350 0.000 0.000 0.270 36 E C -0.880 175.639 176.600 -0.135 0.000 0.885 36 E CA -0.973 55.387 56.400 -0.066 0.000 0.760 36 E CB 3.396 33.069 29.700 -0.044 0.000 1.227 36 E HN 0.147 nan 8.360 nan 0.000 0.434 37 V N 3.364 123.165 119.914 -0.189 0.000 2.459 37 V HA 0.146 4.266 4.120 0.000 0.000 0.295 37 V C 0.107 176.136 176.094 -0.109 0.000 1.029 37 V CA -0.390 61.754 62.300 -0.259 0.000 0.874 37 V CB 1.453 32.949 31.823 -0.544 0.000 0.985 37 V HN 0.637 nan 8.190 nan 0.000 0.438 38 L N 3.318 124.506 121.223 -0.058 0.000 2.357 38 L HA 0.297 4.637 4.340 0.000 0.000 0.211 38 L C 0.936 177.841 176.870 0.060 0.000 1.075 38 L CA 0.937 55.780 54.840 0.005 0.000 0.830 38 L CB 0.110 42.174 42.059 0.008 0.000 0.996 38 L HN 0.872 nan 8.230 nan 0.000 0.467 39 S N -3.104 112.656 115.700 0.100 0.000 2.588 39 S HA 0.587 5.057 4.470 0.000 0.000 0.269 39 S C -1.990 172.816 174.600 0.343 0.000 1.157 39 S CA -0.773 57.545 58.200 0.197 0.000 0.824 39 S CB 2.053 65.354 63.200 0.168 0.000 1.126 39 S HN 0.067 nan 8.310 nan 0.000 0.464 40 W N 1.492 122.907 121.300 0.191 0.000 3.425 40 W HA 0.681 5.341 4.660 0.001 0.000 0.318 40 W C -2.694 173.994 176.519 0.282 0.000 1.201 40 W CA -1.367 56.136 57.345 0.263 0.000 1.212 40 W CB 1.306 30.951 29.460 0.309 0.000 1.355 40 W HN 0.900 nan 8.180 nan 0.000 0.515 41 Y N 7.139 127.651 120.300 0.353 0.000 2.492 41 Y HA 0.746 5.296 4.550 0.000 0.000 0.346 41 Y C -2.283 173.731 175.900 0.190 0.000 0.997 41 Y CA -2.123 56.065 58.100 0.146 0.000 1.025 41 Y CB 1.575 40.123 38.460 0.146 0.000 1.263 41 Y HN 0.305 nan 8.280 nan 0.000 0.454 42 F N 6.113 125.432 119.950 -1.052 0.000 2.601 42 F HA 0.554 5.082 4.527 0.000 0.000 0.309 42 F C -1.878 173.527 175.800 -0.659 0.000 1.089 42 F CA -0.413 57.097 58.000 -0.817 0.000 0.940 42 F CB 1.587 40.267 39.000 -0.533 0.000 1.273 42 F HN 0.761 nan 8.300 nan 0.000 0.450 43 H N 3.416 121.765 119.070 -1.202 0.000 2.966 43 H HA 0.532 5.088 4.556 0.001 0.000 0.347 43 H C -1.845 172.955 175.328 -0.879 0.000 1.048 43 H CA -0.407 55.222 56.048 -0.699 0.000 1.295 43 H CB 1.961 31.569 29.762 -0.256 0.000 1.744 43 H HN 0.766 nan 8.280 nan 0.000 0.513 44 S N 3.701 118.695 115.700 -1.177 0.000 2.600 44 S HA 0.493 4.963 4.470 0.000 0.000 0.300 44 S C -0.610 173.581 174.600 -0.681 0.000 1.087 44 S CA -0.957 56.766 58.200 -0.796 0.000 0.965 44 S CB 3.091 66.070 63.200 -0.367 0.000 1.089 44 S HN 0.751 nan 8.310 nan 0.000 0.496 45 E N 0.616 120.575 120.200 -0.401 0.000 2.278 45 E HA 0.520 4.871 4.350 0.000 0.000 0.272 45 E C -2.169 174.344 176.600 -0.146 0.000 0.890 45 E CA -0.772 55.497 56.400 -0.219 0.000 0.770 45 E CB 1.640 31.264 29.700 -0.127 0.000 1.212 45 E HN 0.624 nan 8.360 nan 0.000 0.415 46 L N 3.902 125.056 121.223 -0.115 0.000 2.349 46 L HA 0.750 5.091 4.340 0.000 0.000 0.278 46 L C -0.757 176.069 176.870 -0.073 0.000 0.996 46 L CA -0.221 54.556 54.840 -0.105 0.000 0.825 46 L CB 1.272 43.248 42.059 -0.139 0.000 1.243 46 L HN 0.639 nan 8.230 nan 0.000 0.412 47 A N 0.000 122.786 122.820 -0.057 0.000 0.000 47 A HA 0.000 4.320 4.320 0.000 0.000 0.000 47 A CA 0.000 52.014 52.037 -0.038 0.000 0.000 47 A CB 0.000 18.983 19.000 -0.029 0.000 0.000 47 A HN 0.000 nan 8.150 nan 0.000 0.000