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 1vpz_1_A DATA FIRST_RESID -1 DATA SEQUENCE HHXLILTRRV GETLXVGDDV TVTVLGVKGN QVRIGVNAPK EVAVHREEIY DATA SEQUENCE QRIQKEK 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.355 175.328 0.046 0.000 0.993 -1 H CA 0.000 56.029 56.048 -0.032 0.000 1.023 -1 H CB 0.000 29.748 29.762 -0.024 0.000 1.292 3 I N 3.766 124.362 120.570 0.044 0.000 2.447 3 I HA 0.774 4.944 4.170 0.001 0.000 0.287 3 I C -0.531 175.599 176.117 0.021 0.000 1.023 3 I CA -0.574 60.745 61.300 0.031 0.000 1.083 3 I CB 1.729 39.751 38.000 0.036 0.000 1.245 3 I HN 0.667 nan 8.210 nan 0.000 0.434 4 L N 2.370 123.600 121.223 0.011 0.000 2.409 4 L HA 0.741 5.082 4.340 0.001 0.000 0.255 4 L C -0.683 176.189 176.870 0.004 0.000 1.027 4 L CA -0.687 54.157 54.840 0.007 0.000 0.834 4 L CB 2.148 44.209 42.059 0.004 0.000 1.426 4 L HN 0.201 nan 8.230 nan 0.000 0.411 5 T N 1.190 115.746 114.554 0.003 0.000 2.837 5 T HA 0.589 4.939 4.350 0.001 0.000 0.285 5 T C -0.473 174.227 174.700 0.000 0.000 0.984 5 T CA -0.554 61.547 62.100 0.002 0.000 1.049 5 T CB 0.709 69.578 68.868 0.002 0.000 0.947 5 T HN 0.401 nan 8.240 nan 0.000 0.472 6 R N 2.953 123.452 120.500 -0.001 0.000 2.483 6 R HA 0.369 4.710 4.340 0.001 0.000 0.303 6 R C -0.135 176.164 176.300 -0.001 0.000 0.987 6 R CA -0.660 55.439 56.100 -0.002 0.000 0.881 6 R CB 1.918 32.217 30.300 -0.003 0.000 1.177 6 R HN 0.628 nan 8.270 nan 0.000 0.451 7 R N 0.550 121.050 120.500 -0.001 0.000 2.649 7 R HA 0.282 4.622 4.340 0.001 0.000 0.270 7 R C 0.202 176.501 176.300 -0.001 0.000 1.105 7 R CA -0.744 55.356 56.100 -0.001 0.000 1.193 7 R CB 0.533 30.833 30.300 -0.001 0.000 1.120 7 R HN 0.162 nan 8.270 nan 0.000 0.561 8 V N 1.742 121.655 119.914 -0.001 0.000 2.584 8 V HA 0.031 4.151 4.120 0.001 0.000 0.303 8 V C 1.444 177.537 176.094 -0.002 0.000 1.035 8 V CA 2.126 64.425 62.300 -0.001 0.000 1.172 8 V CB 0.422 32.245 31.823 -0.001 0.000 0.896 8 V HN 1.134 nan 8.190 nan 0.000 0.486 9 G N 3.687 112.485 108.800 -0.002 0.000 2.232 9 G HA2 -0.177 3.784 3.960 0.001 0.000 0.226 9 G HA3 -0.177 3.784 3.960 0.001 0.000 0.226 9 G C 0.076 174.974 174.900 -0.003 0.000 0.996 9 G CA 0.100 45.199 45.100 -0.002 0.000 0.626 9 G HN 0.643 nan 8.290 nan 0.000 0.509 10 E N 0.584 120.782 120.200 -0.003 0.000 2.283 10 E HA 0.607 4.958 4.350 0.001 0.000 0.267 10 E C -0.493 176.104 176.600 -0.005 0.000 1.045 10 E CA -0.041 56.357 56.400 -0.004 0.000 0.884 10 E CB 1.291 30.989 29.700 -0.003 0.000 1.106 10 E HN 0.126 nan 8.360 nan 0.000 0.408 11 T N 1.654 116.205 114.554 -0.006 0.000 2.893 11 T HA 0.466 4.817 4.350 0.001 0.000 0.293 11 T C -0.684 174.011 174.700 -0.008 0.000 1.027 11 T CA -0.721 61.374 62.100 -0.007 0.000 0.988 11 T CB 0.869 69.733 68.868 -0.007 0.000 1.043 11 T HN 0.396 nan 8.240 nan 0.000 0.461 15 G N 4.146 112.934 108.800 -0.019 0.000 2.601 15 G HA2 -0.227 3.734 3.960 0.001 0.000 0.252 15 G HA3 -0.227 3.734 3.960 0.001 0.000 0.252 15 G C 0.235 175.127 174.900 -0.014 0.000 1.294 15 G CA 0.561 45.651 45.100 -0.017 0.000 0.912 15 G HN 0.725 nan 8.290 nan 0.000 0.574 16 D N -0.437 119.956 120.400 -0.012 0.000 2.333 16 D HA 0.358 4.998 4.640 0.001 0.000 0.208 16 D C 2.164 178.457 176.300 -0.011 0.000 0.984 16 D CA 2.061 56.054 54.000 -0.011 0.000 0.873 16 D CB 0.078 40.873 40.800 -0.009 0.000 0.935 16 D HN 1.035 nan 8.370 nan 0.000 0.521 17 D N -0.539 119.854 120.400 -0.012 0.000 2.474 17 D HA 0.371 5.011 4.640 0.001 0.000 0.213 17 D C 0.477 176.768 176.300 -0.014 0.000 1.120 17 D CA 0.022 54.015 54.000 -0.012 0.000 0.836 17 D CB 0.669 41.463 40.800 -0.011 0.000 1.019 17 D HN 0.191 nan 8.370 nan 0.000 0.507 18 V N 1.640 121.544 119.914 -0.016 0.000 2.555 18 V HA 0.715 4.836 4.120 0.001 0.000 0.302 18 V C 0.117 176.200 176.094 -0.018 0.000 1.038 18 V CA -0.219 62.069 62.300 -0.019 0.000 0.887 18 V CB 1.630 33.439 31.823 -0.024 0.000 0.991 18 V HN 0.498 nan 8.190 nan 0.000 0.434 19 T N 1.254 115.797 114.554 -0.018 0.000 2.893 19 T HA 0.825 5.175 4.350 0.001 0.000 0.291 19 T C -1.069 173.621 174.700 -0.017 0.000 1.028 19 T CA -0.772 61.318 62.100 -0.016 0.000 0.995 19 T CB 1.891 70.752 68.868 -0.013 0.000 1.051 19 T HN 0.332 nan 8.240 nan 0.000 0.470 20 V N 2.437 122.342 119.914 -0.015 0.000 2.488 20 V HA 0.543 4.663 4.120 0.001 0.000 0.293 20 V C -0.246 175.842 176.094 -0.011 0.000 1.027 20 V CA -0.615 61.676 62.300 -0.015 0.000 0.862 20 V CB 1.772 33.584 31.823 -0.017 0.000 1.008 20 V HN 1.166 nan 8.190 nan 0.000 0.428 21 T N 3.927 118.475 114.554 -0.009 0.000 2.823 21 T HA 0.495 4.845 4.350 0.001 0.000 0.279 21 T C -0.162 174.534 174.700 -0.006 0.000 0.998 21 T CA -0.439 61.657 62.100 -0.007 0.000 0.994 21 T CB 1.887 70.751 68.868 -0.006 0.000 0.960 21 T HN 0.313 nan 8.240 nan 0.000 0.448 22 V N 5.352 125.264 119.914 -0.005 0.000 2.427 22 V HA 0.161 4.282 4.120 0.001 0.000 0.268 22 V C 1.073 177.166 176.094 -0.002 0.000 1.046 22 V CA 0.083 62.381 62.300 -0.003 0.000 0.970 22 V CB 0.240 32.062 31.823 -0.003 0.000 1.001 22 V HN 0.822 nan 8.190 nan 0.000 0.476 23 L N 4.092 125.314 121.223 -0.002 0.000 2.408 23 L HA 0.522 4.863 4.340 0.001 0.000 0.215 23 L C 1.070 177.940 176.870 -0.000 0.000 1.081 23 L CA 0.724 55.563 54.840 -0.001 0.000 0.840 23 L CB 0.078 42.137 42.059 -0.001 0.000 1.002 23 L HN 0.799 nan 8.230 nan 0.000 0.468 24 G N -0.778 108.022 108.800 -0.000 0.000 2.489 24 G HA2 0.477 4.437 3.960 0.001 0.000 0.291 24 G HA3 0.477 4.437 3.960 0.001 0.000 0.291 24 G C -2.030 172.871 174.900 0.001 0.000 1.487 24 G CA -0.425 44.676 45.100 0.000 0.000 0.795 24 G HN -0.316 nan 8.290 nan 0.000 0.513 25 V N 0.703 120.618 119.914 0.001 0.000 2.569 25 V HA 0.649 4.770 4.120 0.001 0.000 0.301 25 V C -0.351 175.744 176.094 0.002 0.000 1.044 25 V CA -0.819 61.482 62.300 0.001 0.000 0.874 25 V CB 1.896 33.720 31.823 0.001 0.000 1.002 25 V HN 0.757 nan 8.190 nan 0.000 0.424 26 K N 3.307 123.708 120.400 0.002 0.000 2.559 26 K HA 0.613 4.933 4.320 0.001 0.000 0.249 26 K C 0.698 177.299 176.600 0.002 0.000 0.958 26 K CA 0.501 56.789 56.287 0.002 0.000 0.901 26 K CB 1.428 33.930 32.500 0.002 0.000 1.124 26 K HN 1.050 nan 8.250 nan 0.000 0.437 27 G N 3.883 112.684 108.800 0.002 0.000 2.561 27 G HA2 -0.411 3.549 3.960 0.001 0.000 0.289 27 G HA3 -0.411 3.549 3.960 0.001 0.000 0.289 27 G C 0.222 175.123 174.900 0.002 0.000 1.169 27 G CA 0.593 45.694 45.100 0.002 0.000 0.980 27 G HN 0.803 nan 8.290 nan 0.000 0.550 28 N N 1.369 120.071 118.700 0.003 0.000 2.362 28 N HA 0.175 4.916 4.740 0.001 0.000 0.204 28 N C 0.583 176.095 175.510 0.003 0.000 1.166 28 N CA 0.830 53.882 53.050 0.003 0.000 0.831 28 N CB 0.392 38.881 38.487 0.003 0.000 1.008 28 N HN 0.774 nan 8.380 nan 0.000 0.472 29 Q N 0.264 120.066 119.800 0.003 0.000 2.322 29 Q HA 0.477 4.817 4.340 0.001 0.000 0.265 29 Q C -1.201 174.801 176.000 0.003 0.000 0.985 29 Q CA -0.831 54.974 55.803 0.004 0.000 0.849 29 Q CB 2.638 31.378 28.738 0.004 0.000 1.274 29 Q HN 0.021 nan 8.270 nan 0.000 0.449 30 V N 2.959 122.875 119.914 0.003 0.000 2.459 30 V HA 0.440 4.561 4.120 0.001 0.000 0.295 30 V C -0.229 175.866 176.094 0.003 0.000 1.029 30 V CA -0.801 61.501 62.300 0.002 0.000 0.874 30 V CB 1.744 33.568 31.823 0.001 0.000 0.985 30 V HN 0.637 nan 8.190 nan 0.000 0.438 31 R N 3.953 124.454 120.500 0.002 0.000 2.265 31 R HA 0.725 5.066 4.340 0.001 0.000 0.319 31 R C -1.236 175.064 176.300 0.001 0.000 1.006 31 R CA -0.361 55.740 56.100 0.002 0.000 0.880 31 R CB 0.850 31.151 30.300 0.002 0.000 1.077 31 R HN 0.713 nan 8.270 nan 0.000 0.454 32 I N 2.590 123.161 120.570 0.000 0.000 2.545 32 I HA 0.381 4.551 4.170 0.001 0.000 0.292 32 I C 0.159 176.275 176.117 -0.003 0.000 1.040 32 I CA -0.767 60.532 61.300 -0.002 0.000 1.068 32 I CB 2.408 40.406 38.000 -0.003 0.000 1.251 32 I HN 0.713 nan 8.210 nan 0.000 0.424 33 G N 5.288 114.085 108.800 -0.005 0.000 2.368 33 G HA2 0.629 4.590 3.960 0.001 0.000 0.320 33 G HA3 0.629 4.590 3.960 0.001 0.000 0.320 33 G C -1.048 173.846 174.900 -0.011 0.000 1.158 33 G CA -0.357 44.739 45.100 -0.007 0.000 0.912 33 G HN 0.323 nan 8.290 nan 0.000 0.456 34 V N 3.230 123.135 119.914 -0.014 0.000 2.495 34 V HA 0.430 4.551 4.120 0.001 0.000 0.298 34 V C -0.413 175.669 176.094 -0.019 0.000 1.031 34 V CA -1.219 61.070 62.300 -0.019 0.000 0.871 34 V CB 1.774 33.581 31.823 -0.027 0.000 0.988 34 V HN 0.696 nan 8.190 nan 0.000 0.432 35 N N 2.546 121.235 118.700 -0.019 0.000 2.372 35 N HA 0.834 5.574 4.740 0.001 0.000 0.291 35 N C -0.701 174.796 175.510 -0.021 0.000 1.024 35 N CA -0.004 53.035 53.050 -0.018 0.000 0.873 35 N CB 2.296 40.775 38.487 -0.014 0.000 1.206 35 N HN 0.940 nan 8.380 nan 0.000 0.486 36 A N 2.975 125.782 122.820 -0.022 0.000 2.610 36 A HA 0.649 4.969 4.320 0.001 0.000 0.291 36 A C -2.779 174.793 177.584 -0.020 0.000 1.086 36 A CA -0.991 51.031 52.037 -0.024 0.000 0.677 36 A CB 0.739 19.719 19.000 -0.034 0.000 1.278 36 A HN 0.397 nan 8.150 nan 0.000 0.414 37 P HA 0.353 nan 4.420 nan 0.000 0.266 37 P C 1.226 178.517 177.300 -0.015 0.000 1.195 37 P CA 0.636 63.728 63.100 -0.013 0.000 0.768 37 P CB 0.653 32.347 31.700 -0.010 0.000 0.838 38 K N 3.119 123.512 120.400 -0.011 0.000 2.127 38 K HA -0.212 4.109 4.320 0.001 0.000 0.208 38 K C 1.413 178.008 176.600 -0.008 0.000 1.047 38 K CA 2.075 58.356 56.287 -0.010 0.000 0.927 38 K CB -1.228 31.269 32.500 -0.004 0.000 0.716 38 K HN 0.799 nan 8.250 nan 0.000 0.450 39 E N 0.071 120.268 120.200 -0.005 0.000 2.511 39 E HA 0.014 4.364 4.350 0.001 0.000 0.196 39 E C -0.299 176.301 176.600 -0.000 0.000 1.066 39 E CA 0.341 56.741 56.400 0.001 0.000 0.871 39 E CB -0.239 29.463 29.700 0.003 0.000 0.863 39 E HN 0.257 nan 8.360 nan 0.000 0.520 40 V N 2.106 122.013 119.914 -0.011 0.000 2.311 40 V HA 0.428 4.548 4.120 0.001 0.000 0.275 40 V C 0.237 176.305 176.094 -0.042 0.000 1.022 40 V CA -0.639 61.651 62.300 -0.017 0.000 0.830 40 V CB 0.973 32.784 31.823 -0.020 0.000 1.012 40 V HN 0.308 nan 8.190 nan 0.000 0.452 41 A N 5.339 128.135 122.820 -0.040 0.000 2.401 41 A HA 0.657 4.977 4.320 0.001 0.000 0.259 41 A C -0.305 177.148 177.584 -0.218 0.000 1.103 41 A CA -0.178 51.780 52.037 -0.131 0.000 0.789 41 A CB 0.613 19.591 19.000 -0.037 0.000 1.035 41 A HN 0.683 nan 8.150 nan 0.000 0.491 42 V N 5.077 124.757 119.914 -0.390 0.000 2.443 42 V HA 0.425 4.546 4.120 0.001 0.000 0.293 42 V C -0.699 175.142 176.094 -0.422 0.000 1.021 42 V CA -0.508 61.617 62.300 -0.291 0.000 0.848 42 V CB 1.155 32.888 31.823 -0.150 0.000 0.998 42 V HN 0.964 nan 8.190 nan 0.000 0.424 43 H N 2.967 122.067 119.070 0.050 0.000 2.768 43 H HA 0.539 5.095 4.556 0.000 0.000 0.371 43 H C -0.104 175.252 175.328 0.048 0.000 1.151 43 H CA -0.876 55.215 56.048 0.073 0.000 1.165 43 H CB 2.001 31.857 29.762 0.156 0.000 1.722 43 H HN 0.525 nan 8.280 nan 0.000 0.543 44 R N 1.356 121.972 120.500 0.194 0.000 2.640 44 R HA -0.042 4.298 4.340 0.001 0.000 0.270 44 R C 1.624 178.006 176.300 0.136 0.000 1.024 44 R CA 0.148 56.318 56.100 0.117 0.000 1.085 44 R CB 0.905 31.256 30.300 0.086 0.000 0.963 44 R HN 0.782 nan 8.270 nan 0.000 0.426 45 E N 3.336 123.589 120.200 0.089 0.000 2.097 45 E HA -0.318 4.033 4.350 0.001 0.000 0.196 45 E C 1.035 177.712 176.600 0.128 0.000 1.000 45 E CA 1.716 58.179 56.400 0.104 0.000 0.804 45 E CB -0.163 29.569 29.700 0.053 0.000 0.740 45 E HN 0.731 nan 8.360 nan 0.000 0.454 46 E N 1.369 121.616 120.200 0.079 0.000 2.153 46 E HA -0.194 4.157 4.350 0.001 0.000 0.194 46 E C 2.220 178.840 176.600 0.034 0.000 0.988 46 E CA 1.035 57.465 56.400 0.051 0.000 0.811 46 E CB -0.261 29.458 29.700 0.032 0.000 0.746 46 E HN 0.383 nan 8.360 nan 0.000 0.466 47 I N 0.573 121.165 120.570 0.037 0.000 2.277 47 I HA -0.177 3.993 4.170 0.001 0.000 0.243 47 I C 2.550 178.616 176.117 -0.086 0.000 1.094 47 I CA 0.816 62.091 61.300 -0.041 0.000 1.393 47 I CB -1.452 36.516 38.000 -0.053 0.000 1.078 47 I HN 0.047 nan 8.210 nan 0.000 0.417 48 Y N 2.443 122.685 120.300 -0.097 0.000 2.151 48 Y HA -0.300 4.250 4.550 0.000 0.000 0.284 48 Y C 2.710 178.580 175.900 -0.050 0.000 1.166 48 Y CA 1.916 59.977 58.100 -0.065 0.000 1.163 48 Y CB -0.074 38.416 38.460 0.049 0.000 0.974 48 Y HN 0.192 nan 8.280 nan 0.000 0.511 49 Q N 0.162 120.001 119.800 0.065 0.000 2.172 49 Q HA -0.114 4.227 4.340 0.001 0.000 0.200 49 Q C 2.315 178.258 176.000 -0.095 0.000 0.964 49 Q CA 1.423 57.219 55.803 -0.011 0.000 0.855 49 Q CB -0.317 28.463 28.738 0.070 0.000 0.918 49 Q HN 0.575 nan 8.270 nan 0.000 0.444 50 R N 0.094 120.541 120.500 -0.088 0.000 2.075 50 R HA -0.014 4.326 4.340 0.001 0.000 0.232 50 R C 2.411 178.628 176.300 -0.139 0.000 1.126 50 R CA 0.944 56.988 56.100 -0.094 0.000 0.963 50 R CB -0.322 29.933 30.300 -0.075 0.000 0.858 50 R HN 0.222 nan 8.270 nan 0.000 0.435 51 I N 0.974 121.419 120.570 -0.208 0.000 2.163 51 I HA -0.308 3.863 4.170 0.001 0.000 0.243 51 I C 2.355 178.328 176.117 -0.241 0.000 1.085 51 I CA 1.211 62.369 61.300 -0.237 0.000 1.347 51 I CB -0.254 37.554 38.000 -0.320 0.000 1.044 51 I HN 0.164 nan 8.210 nan 0.000 0.408 52 Q N 1.026 120.627 119.800 -0.331 0.000 2.084 52 Q HA -0.183 4.158 4.340 0.001 0.000 0.202 52 Q C 2.106 178.020 176.000 -0.144 0.000 0.978 52 Q CA 1.441 57.082 55.803 -0.270 0.000 0.844 52 Q CB -0.447 28.103 28.738 -0.313 0.000 0.898 52 Q HN 0.522 nan 8.270 nan 0.000 0.426 53 K N 0.695 121.026 120.400 -0.115 0.000 2.209 53 K HA -0.118 4.203 4.320 0.001 0.000 0.204 53 K C 1.818 178.379 176.600 -0.064 0.000 1.048 53 K CA 0.881 57.125 56.287 -0.071 0.000 0.940 53 K CB 0.050 32.518 32.500 -0.053 0.000 0.729 53 K HN 0.376 nan 8.250 nan 0.000 0.451 54 E N 1.089 121.242 120.200 -0.077 0.000 2.216 54 E HA -0.030 4.320 4.350 0.001 0.000 0.192 54 E C 0.434 177.000 176.600 -0.057 0.000 0.988 54 E CA 0.510 56.873 56.400 -0.062 0.000 0.834 54 E CB 0.227 29.889 29.700 -0.064 0.000 0.772 54 E HN 0.277 nan 8.360 nan 0.000 0.479 55 K N 0.000 120.358 120.400 -0.070 0.000 2.780 55 K HA 0.000 4.320 4.320 0.001 0.000 0.191 55 K CA 0.000 56.254 56.287 -0.055 0.000 0.838 55 K CB 0.000 32.460 32.500 -0.067 0.000 1.064 55 K HN 0.000 nan 8.250 nan 0.000 0.543