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 3hov_1_L DATA FIRST_RESID 25 DATA SEQUENCE ATLKYICAEC SSKLSLSRTD AVRCKDCGHR ILLKARTKRL VQFEAR 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.575 177.584 -0.015 0.000 1.274 25 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 25 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 26 T N -0.056 114.488 114.554 -0.015 0.000 0.541 26 T HA 0.002 4.352 4.350 0.000 0.000 0.774 26 T C 0.270 174.953 174.700 -0.028 0.000 0.992 26 T CA 1.252 63.339 62.100 -0.022 0.000 4.077 26 T CB -1.089 67.761 68.868 -0.029 0.000 2.303 26 T HN 2.321 nan 8.240 nan 0.000 0.398 27 L N -3.351 117.846 121.223 -0.045 0.000 2.297 27 L HA 0.659 4.999 4.340 0.000 0.000 0.302 27 L C 0.243 177.044 176.870 -0.114 0.000 0.617 27 L CA -0.783 54.022 54.840 -0.059 0.000 1.179 27 L CB 0.543 42.586 42.059 -0.028 0.000 1.686 27 L HN 0.758 nan 8.230 nan 0.000 0.335 28 K N -1.909 118.415 120.400 -0.128 0.000 2.619 28 K HA 0.226 4.546 4.320 0.000 0.000 0.218 28 K C -0.699 175.845 176.600 -0.093 0.000 2.664 28 K CA 0.171 56.303 56.287 -0.259 0.000 1.426 28 K CB 0.220 32.359 32.500 -0.601 0.000 2.917 28 K HN 0.521 nan 8.250 nan 0.000 0.403 29 Y N 0.734 121.038 120.300 0.006 0.000 2.699 29 Y HA 0.671 5.221 4.550 -0.000 0.000 0.326 29 Y C 0.400 176.304 175.900 0.006 0.000 1.141 29 Y CA -1.389 56.714 58.100 0.006 0.000 1.246 29 Y CB 1.719 40.184 38.460 0.007 0.000 1.426 29 Y HN -0.054 nan 8.280 nan 0.000 0.559 30 I N -0.147 120.538 120.570 0.192 0.000 3.181 30 I HA 0.234 4.404 4.170 0.000 0.000 0.311 30 I C -1.602 174.553 176.117 0.064 0.000 1.287 30 I CA -0.782 60.575 61.300 0.097 0.000 0.958 30 I CB 2.502 40.541 38.000 0.064 0.000 1.294 30 I HN 0.510 nan 8.210 nan 0.000 0.467 31 C N 2.315 121.640 119.300 0.041 0.000 2.303 31 C HA 0.675 5.135 4.460 0.000 0.000 0.326 31 C C 1.589 176.576 174.990 -0.006 0.000 1.285 31 C CA 0.034 59.066 59.018 0.025 0.000 1.675 31 C CB 0.405 28.166 27.740 0.036 0.000 2.289 31 C HN 0.963 nan 8.230 nan 0.000 0.512 32 A N 4.438 127.239 122.820 -0.031 0.000 1.870 32 A HA -0.217 4.103 4.320 0.000 0.000 0.219 32 A C 1.778 179.312 177.584 -0.083 0.000 1.224 32 A CA 2.657 54.656 52.037 -0.063 0.000 0.650 32 A CB -0.522 18.420 19.000 -0.096 0.000 0.836 32 A HN 0.925 nan 8.150 nan 0.000 0.454 33 E N -0.539 119.581 120.200 -0.133 0.000 2.022 33 E HA -0.043 4.307 4.350 0.000 0.000 0.190 33 E C 1.756 178.329 176.600 -0.046 0.000 0.973 33 E CA 1.054 57.382 56.400 -0.121 0.000 0.816 33 E CB -0.883 28.690 29.700 -0.212 0.000 0.781 33 E HN 0.779 nan 8.360 nan 0.000 0.456 34 C N 2.490 121.781 119.300 -0.015 0.000 2.842 34 C HA 0.327 4.787 4.460 0.000 0.000 0.472 34 C C 0.491 175.487 174.990 0.010 0.000 1.272 34 C CA -1.188 57.836 59.018 0.011 0.000 1.549 34 C CB -2.426 25.334 27.740 0.035 0.000 1.870 34 C HN 0.219 nan 8.230 nan 0.000 0.613 35 S N 1.403 117.103 115.700 -0.000 0.000 4.080 35 S HA 0.124 4.594 4.470 0.000 0.000 0.487 35 S C 0.236 174.844 174.600 0.014 0.000 0.925 35 S CA 0.862 59.066 58.200 0.006 0.000 1.594 35 S CB -1.114 62.086 63.200 0.000 0.000 0.960 35 S HN 1.534 nan 8.310 nan 0.000 0.565 36 S N 1.728 117.442 115.700 0.023 0.000 2.720 36 S HA 0.411 4.881 4.470 0.000 0.000 0.278 36 S C -0.721 173.898 174.600 0.032 0.000 1.172 36 S CA -1.376 56.839 58.200 0.024 0.000 1.019 36 S CB 0.787 64.002 63.200 0.024 0.000 1.049 36 S HN 0.654 nan 8.310 nan 0.000 0.483 37 K N 2.395 122.811 120.400 0.027 0.000 2.441 37 K HA 0.038 4.358 4.320 0.000 0.000 0.273 37 K C -0.000 176.617 176.600 0.028 0.000 1.090 37 K CA -0.021 56.282 56.287 0.027 0.000 1.158 37 K CB 0.098 32.605 32.500 0.012 0.000 0.847 37 K HN 0.525 nan 8.250 nan 0.000 0.483 38 L N 1.893 123.143 121.223 0.045 0.000 2.879 38 L HA 0.401 4.741 4.340 0.000 0.000 0.209 38 L C -0.127 176.751 176.870 0.013 0.000 1.461 38 L CA 0.685 55.553 54.840 0.047 0.000 2.632 38 L CB 0.239 42.349 42.059 0.086 0.000 2.474 38 L HN 0.864 nan 8.230 nan 0.000 0.919 39 S N -1.624 114.109 115.700 0.055 0.000 3.646 39 S HA 0.093 4.563 4.470 0.000 0.000 0.756 39 S C -0.953 173.645 174.600 -0.003 0.000 1.075 39 S CA 0.228 58.388 58.200 -0.067 0.000 1.133 39 S CB -1.037 61.988 63.200 -0.292 0.000 0.627 39 S HN 0.800 nan 8.310 nan 0.000 0.435 40 L N 0.807 122.023 121.223 -0.013 0.000 3.204 40 L HA 0.494 4.834 4.340 0.000 0.000 0.300 40 L C -0.225 176.668 176.870 0.039 0.000 0.932 40 L CA -0.773 54.081 54.840 0.022 0.000 1.041 40 L CB 1.296 43.391 42.059 0.060 0.000 1.617 40 L HN 0.747 nan 8.230 nan 0.000 0.369 41 S N -1.032 114.692 115.700 0.041 0.000 2.753 41 S HA 0.586 5.056 4.470 0.000 0.000 0.302 41 S C -0.648 173.987 174.600 0.058 0.000 1.104 41 S CA -0.850 57.378 58.200 0.046 0.000 0.968 41 S CB 1.313 64.525 63.200 0.021 0.000 1.278 41 S HN 0.389 nan 8.310 nan 0.000 0.549 42 R N 1.146 121.674 120.500 0.046 0.000 2.758 42 R HA 0.064 4.404 4.340 0.000 0.000 0.263 42 R C -0.018 176.302 176.300 0.032 0.000 1.010 42 R CA 0.723 56.847 56.100 0.040 0.000 1.114 42 R CB -0.470 29.847 30.300 0.029 0.000 0.985 42 R HN 0.757 nan 8.270 nan 0.000 0.439 43 T N 1.299 115.870 114.554 0.028 0.000 3.708 43 T HA -0.133 4.217 4.350 0.000 0.000 0.375 43 T C -0.229 174.485 174.700 0.024 0.000 0.763 43 T CA 1.179 63.292 62.100 0.022 0.000 1.915 43 T CB -0.949 67.929 68.868 0.016 0.000 1.783 43 T HN 0.651 nan 8.240 nan 0.000 0.734 44 D N -0.049 120.371 120.400 0.032 0.000 2.593 44 D HA 0.514 5.154 4.640 0.000 0.000 0.241 44 D C 1.118 177.438 176.300 0.034 0.000 1.257 44 D CA 0.749 54.769 54.000 0.033 0.000 0.828 44 D CB 0.498 41.323 40.800 0.043 0.000 1.049 44 D HN 0.901 nan 8.370 nan 0.000 0.490 45 A N -0.681 122.155 122.820 0.026 0.000 6.356 45 A HA -0.234 4.086 4.320 0.000 0.000 0.233 45 A C 0.234 177.834 177.584 0.025 0.000 2.292 45 A CA 0.395 52.444 52.037 0.021 0.000 0.696 45 A CB -0.792 18.220 19.000 0.020 0.000 0.916 45 A HN 0.279 nan 8.150 nan 0.000 0.356 46 V N 0.055 119.981 119.914 0.019 0.000 3.187 46 V HA 0.323 4.443 4.120 0.000 0.000 0.402 46 V C 0.502 176.607 176.094 0.018 0.000 1.457 46 V CA 0.771 63.079 62.300 0.013 0.000 1.409 46 V CB 0.040 31.860 31.823 -0.006 0.000 1.218 46 V HN 0.983 nan 8.190 nan 0.000 0.595 47 R N -0.301 120.214 120.500 0.027 0.000 2.748 47 R HA 0.780 5.120 4.340 0.000 0.000 0.220 47 R C -0.633 175.692 176.300 0.042 0.000 1.404 47 R CA 0.057 56.175 56.100 0.030 0.000 1.039 47 R CB 1.620 31.932 30.300 0.020 0.000 1.904 47 R HN 0.367 nan 8.270 nan 0.000 0.529 48 C N 0.007 119.333 119.300 0.043 0.000 2.971 48 C HA 0.510 4.970 4.460 0.000 0.000 0.310 48 C C -1.074 173.938 174.990 0.037 0.000 1.285 48 C CA -0.934 58.113 59.018 0.048 0.000 1.593 48 C CB 1.690 29.465 27.740 0.058 0.000 2.076 48 C HN 0.672 nan 8.230 nan 0.000 0.472 49 K N 3.321 123.742 120.400 0.036 0.000 2.081 49 K HA 0.272 4.592 4.320 0.000 0.000 0.230 49 K C 0.109 176.725 176.600 0.027 0.000 1.199 49 K CA 0.866 57.169 56.287 0.027 0.000 1.130 49 K CB -0.358 32.157 32.500 0.025 0.000 1.386 49 K HN 0.872 nan 8.250 nan 0.000 0.280 50 D N -0.906 119.509 120.400 0.025 0.000 3.079 50 D HA -0.189 4.451 4.640 0.000 0.000 0.243 50 D C -0.871 175.446 176.300 0.027 0.000 0.579 50 D CA 0.388 54.402 54.000 0.023 0.000 1.748 50 D CB -0.887 39.928 40.800 0.026 0.000 1.292 50 D HN 0.394 nan 8.370 nan 0.000 0.675 51 C N 2.675 122.004 119.300 0.048 0.000 2.601 51 C HA 0.532 4.992 4.460 0.000 0.000 0.405 51 C C 2.274 177.294 174.990 0.050 0.000 1.441 51 C CA 0.580 59.641 59.018 0.071 0.000 1.555 51 C CB -0.469 27.360 27.740 0.149 0.000 2.450 51 C HN 0.518 nan 8.230 nan 0.000 0.614 52 G N 2.475 111.266 108.800 -0.015 0.000 2.440 52 G HA2 -0.167 3.793 3.960 0.000 0.000 0.218 52 G HA3 -0.167 3.793 3.960 0.000 0.000 0.218 52 G C 0.760 175.664 174.900 0.005 0.000 1.154 52 G CA 0.207 45.288 45.100 -0.030 0.000 0.767 52 G HN 0.918 nan 8.290 nan 0.000 0.552 53 H N 1.177 120.248 119.070 0.002 0.000 2.671 53 H HA -0.097 4.459 4.556 0.000 0.000 0.236 53 H C 1.068 176.395 175.328 -0.003 0.000 0.624 53 H CA 0.672 56.719 56.048 -0.001 0.000 1.349 53 H CB -0.179 29.583 29.762 0.000 0.000 1.417 53 H HN 0.401 nan 8.280 nan 0.000 0.445 54 R N 3.273 123.828 120.500 0.092 0.000 2.400 54 R HA -0.046 4.294 4.340 0.000 0.000 0.207 54 R C 2.026 178.348 176.300 0.036 0.000 1.192 54 R CA 0.206 56.334 56.100 0.048 0.000 1.181 54 R CB -0.126 30.187 30.300 0.022 0.000 0.947 54 R HN 0.483 nan 8.270 nan 0.000 0.479 55 I N -1.333 119.267 120.570 0.050 0.000 3.158 55 I HA 0.068 4.238 4.170 0.000 0.000 0.224 55 I C 0.588 176.691 176.117 -0.024 0.000 1.041 55 I CA 0.443 61.748 61.300 0.008 0.000 1.433 55 I CB -0.918 37.082 38.000 -0.001 0.000 1.288 55 I HN 0.103 nan 8.210 nan 0.000 0.424 56 L N 0.694 121.905 121.223 -0.019 0.000 2.344 56 L HA -0.145 4.195 4.340 0.000 0.000 0.542 56 L C -0.464 176.362 176.870 -0.072 0.000 1.001 56 L CA -0.088 54.731 54.840 -0.035 0.000 1.242 56 L CB -1.097 40.926 42.059 -0.059 0.000 1.749 56 L HN 0.431 nan 8.230 nan 0.000 0.902 57 L N 2.838 124.044 121.223 -0.027 0.000 2.635 57 L HA 0.511 4.851 4.340 0.000 0.000 0.250 57 L C 1.032 177.915 176.870 0.022 0.000 1.117 57 L CA -0.527 54.302 54.840 -0.019 0.000 0.834 57 L CB 0.820 42.883 42.059 0.006 0.000 1.544 57 L HN 0.585 nan 8.230 nan 0.000 0.511 58 K N 0.369 120.806 120.400 0.061 0.000 2.792 58 K HA 0.330 4.650 4.320 0.000 0.000 0.207 58 K C -0.450 176.239 176.600 0.149 0.000 1.103 58 K CA -0.241 56.148 56.287 0.170 0.000 1.048 58 K CB 0.628 33.203 32.500 0.125 0.000 0.777 58 K HN 0.669 nan 8.250 nan 0.000 0.468 59 A N 2.066 124.949 122.820 0.104 0.000 2.058 59 A HA -0.247 4.073 4.320 0.000 0.000 0.326 59 A C 0.320 177.940 177.584 0.059 0.000 1.437 59 A CA 0.842 52.920 52.037 0.070 0.000 1.586 59 A CB -0.467 18.569 19.000 0.061 0.000 0.774 59 A HN 0.763 nan 8.150 nan 0.000 0.291 60 R N 0.820 121.348 120.500 0.046 0.000 2.649 60 R HA -0.049 4.291 4.340 0.000 0.000 0.289 60 R C 0.447 176.771 176.300 0.039 0.000 0.968 60 R CA 1.626 57.751 56.100 0.043 0.000 1.102 60 R CB -0.066 30.256 30.300 0.038 0.000 0.959 60 R HN 0.876 nan 8.270 nan 0.000 0.443 61 T N 1.342 115.919 114.554 0.038 0.000 2.927 61 T HA 0.213 4.563 4.350 0.000 0.000 0.281 61 T C 0.916 175.631 174.700 0.025 0.000 0.998 61 T CA -0.831 61.287 62.100 0.029 0.000 1.019 61 T CB 1.560 70.445 68.868 0.028 0.000 1.061 61 T HN 0.451 nan 8.240 nan 0.000 0.518 62 K N 0.596 121.006 120.400 0.017 0.000 2.098 62 K HA 0.052 4.372 4.320 0.000 0.000 0.203 62 K C 0.468 177.077 176.600 0.016 0.000 1.051 62 K CA 0.500 56.795 56.287 0.014 0.000 0.957 62 K CB 0.071 32.575 32.500 0.006 0.000 0.738 62 K HN 0.452 nan 8.250 nan 0.000 0.447 63 R N 2.518 123.025 120.500 0.013 0.000 2.633 63 R HA 0.001 4.341 4.340 0.000 0.000 0.357 63 R C -0.424 175.887 176.300 0.018 0.000 0.923 63 R CA -0.155 55.951 56.100 0.010 0.000 1.046 63 R CB -0.604 29.698 30.300 0.003 0.000 0.924 63 R HN -0.053 nan 8.270 nan 0.000 0.413 64 L N 2.999 124.236 121.223 0.022 0.000 2.506 64 L HA -0.019 4.321 4.340 0.000 0.000 0.281 64 L C 0.529 177.420 176.870 0.035 0.000 1.228 64 L CA 0.274 55.138 54.840 0.040 0.000 0.850 64 L CB 0.315 42.399 42.059 0.040 0.000 1.110 64 L HN 0.382 nan 8.230 nan 0.000 0.496 65 V N 0.240 120.197 119.914 0.072 0.000 2.732 65 V HA 0.627 4.747 4.120 0.000 0.000 0.310 65 V C -0.357 175.763 176.094 0.044 0.000 1.053 65 V CA -0.907 61.400 62.300 0.012 0.000 0.957 65 V CB 1.437 33.270 31.823 0.017 0.000 1.018 65 V HN 0.804 nan 8.190 nan 0.000 0.452 66 Q N 1.197 120.895 119.800 -0.170 0.000 2.345 66 Q HA 0.703 5.043 4.340 0.000 0.000 0.268 66 Q C -2.147 173.660 176.000 -0.323 0.000 1.054 66 Q CA -0.616 55.154 55.803 -0.057 0.000 0.835 66 Q CB 2.233 30.947 28.738 -0.040 0.000 1.339 66 Q HN 0.725 nan 8.270 nan 0.000 0.447 67 F N 0.862 120.813 119.950 0.001 0.000 2.576 67 F HA 0.319 4.846 4.527 -0.000 0.000 0.313 67 F C -0.547 175.254 175.800 0.001 0.000 1.078 67 F CA -1.041 56.959 58.000 0.001 0.000 0.921 67 F CB 1.690 40.691 39.000 0.001 0.000 1.232 67 F HN 0.478 nan 8.300 nan 0.000 0.459 68 E N 0.783 121.077 120.200 0.156 0.000 2.376 68 E HA 0.412 4.762 4.350 0.000 0.000 0.266 68 E C -0.156 176.513 176.600 0.115 0.000 1.009 68 E CA -0.138 56.318 56.400 0.093 0.000 0.902 68 E CB 0.564 30.300 29.700 0.061 0.000 0.972 68 E HN 0.610 nan 8.360 nan 0.000 0.439 69 A N 4.013 126.880 122.820 0.077 0.000 3.163 69 A HA 0.301 4.621 4.320 0.000 0.000 0.283 69 A C -0.127 177.481 177.584 0.039 0.000 1.412 69 A CA -0.370 51.703 52.037 0.060 0.000 1.053 69 A CB -0.328 18.699 19.000 0.045 0.000 1.082 69 A HN 0.396 nan 8.150 nan 0.000 0.639 70 R N 0.000 120.525 120.500 0.042 0.000 2.786 70 R HA 0.000 4.340 4.340 0.000 0.000 0.208 70 R CA 0.000 56.117 56.100 0.028 0.000 0.921 70 R CB 0.000 30.315 30.300 0.026 0.000 0.687 70 R HN 0.000 nan 8.270 nan 0.000 0.535