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 3bsu_1_A DATA FIRST_RESID 26 DATA SEQUENCE HMFYAVRRGR KTGVFLTWNE CRAQVDRFPA ARFKKFATED EAWAFVRK 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 26 H HA 0.000 nan 4.556 nan 0.000 0.296 26 H C 0.000 175.115 175.328 -0.355 0.000 0.993 26 H CA 0.000 55.926 56.048 -0.204 0.000 1.023 26 H CB 0.000 29.757 29.762 -0.008 0.000 1.292 27 M N 1.215 120.525 119.600 -0.484 0.000 2.114 27 M HA 0.382 4.862 4.480 -0.000 0.000 0.332 27 M C -1.144 174.773 176.300 -0.638 0.000 1.014 27 M CA -0.472 54.578 55.300 -0.417 0.000 0.956 27 M CB 1.131 33.648 32.600 -0.138 0.000 1.551 27 M HN -0.016 nan 8.290 nan 0.000 0.427 28 F N 2.729 122.595 119.950 -0.140 0.000 2.449 28 F HA 0.451 4.976 4.527 -0.004 0.000 0.342 28 F C -0.890 174.847 175.800 -0.105 0.000 1.127 28 F CA -0.743 57.246 58.000 -0.018 0.000 0.975 28 F CB 1.064 40.084 39.000 0.034 0.000 1.146 28 F HN 0.353 nan 8.300 nan 0.000 0.444 29 Y N 2.154 122.640 120.300 0.310 0.000 2.369 29 Y HA 0.618 5.171 4.550 0.005 0.000 0.337 29 Y C 0.270 176.364 175.900 0.324 0.000 0.961 29 Y CA -1.281 57.001 58.100 0.303 0.000 1.186 29 Y CB 1.165 39.822 38.460 0.327 0.000 1.139 29 Y HN 0.671 nan 8.280 nan 0.000 0.494 30 A N 3.239 126.307 122.820 0.414 0.000 2.320 30 A HA 0.594 4.914 4.320 -0.000 0.000 0.287 30 A C -0.597 177.282 177.584 0.492 0.000 1.181 30 A CA -0.542 51.716 52.037 0.369 0.000 0.831 30 A CB 0.201 19.474 19.000 0.455 0.000 1.102 30 A HN 0.560 nan 8.150 nan 0.000 0.513 31 V N 5.058 125.230 119.914 0.429 0.000 2.259 31 V HA 0.217 4.337 4.120 -0.000 0.000 0.267 31 V C 1.400 177.680 176.094 0.311 0.000 1.051 31 V CA -0.267 62.272 62.300 0.399 0.000 0.830 31 V CB 0.366 32.385 31.823 0.326 0.000 1.080 31 V HN 1.115 nan 8.190 nan 0.000 0.467 32 R N 3.231 123.945 120.500 0.358 0.000 2.093 32 R HA 0.131 4.471 4.340 -0.000 0.000 0.224 32 R C 0.756 177.129 176.300 0.122 0.000 1.101 32 R CA 0.838 57.039 56.100 0.168 0.000 0.979 32 R CB 0.332 30.616 30.300 -0.027 0.000 0.877 32 R HN 0.382 nan 8.270 nan 0.000 0.441 33 R N 0.259 120.852 120.500 0.154 0.000 2.473 33 R HA 0.409 4.749 4.340 -0.000 0.000 0.303 33 R C -1.077 175.190 176.300 -0.055 0.000 1.002 33 R CA -0.053 56.117 56.100 0.117 0.000 0.884 33 R CB 1.647 32.067 30.300 0.199 0.000 1.173 33 R HN 0.463 nan 8.270 nan 0.000 0.464 34 G N 1.033 109.589 108.800 -0.407 0.000 2.428 34 G HA2 0.126 4.086 3.960 -0.000 0.000 0.304 34 G HA3 0.126 4.086 3.960 -0.000 0.000 0.304 34 G C 0.232 174.449 174.900 -1.139 0.000 1.303 34 G CA -0.722 43.684 45.100 -1.157 0.000 0.825 34 G HN 0.391 nan 8.290 nan 0.000 0.484 35 R N -0.307 119.628 120.500 -0.942 0.000 2.083 35 R HA -0.005 4.335 4.340 -0.000 0.000 0.237 35 R C 0.357 176.576 176.300 -0.135 0.000 1.137 35 R CA 1.188 57.090 56.100 -0.330 0.000 0.951 35 R CB -0.136 30.061 30.300 -0.171 0.000 0.851 35 R HN 0.279 nan 8.270 nan 0.000 0.434 36 K N 0.068 120.399 120.400 -0.115 0.000 2.443 36 K HA 0.196 4.516 4.320 -0.000 0.000 0.252 36 K C -0.795 175.875 176.600 0.117 0.000 0.933 36 K CA -0.317 56.000 56.287 0.050 0.000 0.792 36 K CB 2.597 35.189 32.500 0.153 0.000 1.185 36 K HN -0.168 nan 8.250 nan 0.000 0.425 37 T N 0.695 115.328 114.554 0.131 0.000 2.874 37 T HA 0.733 5.083 4.350 -0.000 0.000 0.281 37 T C 0.165 174.979 174.700 0.189 0.000 0.994 37 T CA 0.730 62.927 62.100 0.162 0.000 1.015 37 T CB 0.885 69.828 68.868 0.125 0.000 1.028 37 T HN 0.842 nan 8.240 nan 0.000 0.523 38 G N 0.844 109.725 108.800 0.135 0.000 2.302 38 G HA2 0.233 4.193 3.960 -0.000 0.000 0.276 38 G HA3 0.233 4.193 3.960 -0.000 0.000 0.276 38 G C -1.636 173.063 174.900 -0.335 0.000 1.316 38 G CA -0.263 44.773 45.100 -0.106 0.000 0.988 38 G HN 0.912 nan 8.290 nan 0.000 0.479 39 V N 0.341 119.850 119.914 -0.675 0.000 2.555 39 V HA 0.823 4.943 4.120 -0.000 0.000 0.302 39 V C -0.708 175.079 176.094 -0.511 0.000 1.038 39 V CA -0.482 61.521 62.300 -0.496 0.000 0.887 39 V CB 1.320 32.699 31.823 -0.739 0.000 0.991 39 V HN 0.642 nan 8.190 nan 0.000 0.434 40 F N 2.897 122.928 119.950 0.134 0.000 2.577 40 F HA 0.553 5.080 4.527 -0.000 0.000 0.318 40 F C 0.761 176.726 175.800 0.274 0.000 1.065 40 F CA -0.765 57.326 58.000 0.152 0.000 0.929 40 F CB 2.042 41.078 39.000 0.060 0.000 1.237 40 F HN 0.231 nan 8.300 nan 0.000 0.468 41 L N 0.387 121.812 121.223 0.338 0.000 2.554 41 L HA 0.185 4.525 4.340 -0.000 0.000 0.225 41 L C 0.356 177.379 176.870 0.256 0.000 1.104 41 L CA 0.323 55.300 54.840 0.228 0.000 0.866 41 L CB -0.287 41.830 42.059 0.096 0.000 1.047 41 L HN 0.725 nan 8.230 nan 0.000 0.468 42 T N -5.642 108.999 114.554 0.144 0.000 2.909 42 T HA 0.080 4.430 4.350 -0.000 0.000 0.299 42 T C 0.278 174.700 174.700 -0.463 0.000 1.073 42 T CA -0.784 61.299 62.100 -0.028 0.000 0.999 42 T CB 1.577 70.430 68.868 -0.024 0.000 1.098 42 T HN 0.224 nan 8.240 nan 0.000 0.477 43 W N 2.708 123.551 121.300 -0.762 0.000 2.363 43 W HA -0.179 4.481 4.660 -0.000 0.000 0.296 43 W C 1.087 177.316 176.519 -0.483 0.000 1.212 43 W CA 1.138 57.969 57.345 -0.857 0.000 1.260 43 W CB -0.220 28.992 29.460 -0.413 0.000 1.131 43 W HN 0.690 nan 8.180 nan 0.000 0.530 44 N N 1.092 119.514 118.700 -0.463 0.000 2.104 44 N HA -0.209 4.531 4.740 -0.000 0.000 0.190 44 N C 1.462 176.631 175.510 -0.569 0.000 1.024 44 N CA 2.041 54.776 53.050 -0.524 0.000 0.853 44 N CB -0.666 37.667 38.487 -0.258 0.000 1.008 44 N HN 0.382 nan 8.380 nan 0.000 0.424 45 E N 0.198 120.130 120.200 -0.447 0.000 2.031 45 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 45 E C 2.196 178.318 176.600 -0.796 0.000 0.994 45 E CA 1.105 57.237 56.400 -0.447 0.000 0.800 45 E CB -0.218 29.386 29.700 -0.160 0.000 0.752 45 E HN 0.342 nan 8.360 nan 0.000 0.447 46 C N 0.938 119.736 119.300 -0.837 0.000 2.429 46 C HA -0.092 4.368 4.460 -0.000 0.000 0.277 46 C C 2.696 177.075 174.990 -1.018 0.000 1.262 46 C CA 1.101 59.581 59.018 -0.896 0.000 1.733 46 C CB -0.794 26.670 27.740 -0.461 0.000 2.010 46 C HN 0.370 nan 8.230 nan 0.000 0.483 47 R N 0.581 120.272 120.500 -1.349 0.000 2.091 47 R HA -0.112 4.228 4.340 -0.000 0.000 0.238 47 R C 2.241 178.064 176.300 -0.795 0.000 1.136 47 R CA 1.885 57.150 56.100 -1.391 0.000 0.959 47 R CB -0.522 28.772 30.300 -1.677 0.000 0.856 47 R HN 0.588 nan 8.270 nan 0.000 0.437 48 A N 0.245 122.669 122.820 -0.660 0.000 2.121 48 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 48 A C 1.708 179.048 177.584 -0.407 0.000 1.154 48 A CA 0.973 52.745 52.037 -0.443 0.000 0.679 48 A CB -0.068 18.716 19.000 -0.359 0.000 0.795 48 A HN 0.393 nan 8.150 nan 0.000 0.458 49 Q N -0.856 118.620 119.800 -0.539 0.000 2.373 49 Q HA 0.042 4.382 4.340 -0.000 0.000 0.210 49 Q C 1.941 177.654 176.000 -0.477 0.000 0.913 49 Q CA 1.565 57.080 55.803 -0.480 0.000 0.911 49 Q CB -0.293 28.105 28.738 -0.567 0.000 1.040 49 Q HN 0.771 nan 8.270 nan 0.000 0.521 50 V N -2.738 116.864 119.914 -0.519 0.000 3.621 50 V HA 0.225 4.345 4.120 -0.000 0.000 0.263 50 V C 0.129 176.107 176.094 -0.193 0.000 1.272 50 V CA -0.163 61.891 62.300 -0.409 0.000 1.080 50 V CB 0.082 31.462 31.823 -0.738 0.000 0.816 50 V HN -0.148 nan 8.190 nan 0.000 0.451 51 D N 1.299 121.556 120.400 -0.239 0.000 2.383 51 D HA 0.443 5.083 4.640 -0.000 0.000 0.252 51 D C 0.820 177.121 176.300 0.000 0.000 1.166 51 D CA 0.388 54.325 54.000 -0.105 0.000 0.879 51 D CB 0.339 41.042 40.800 -0.160 0.000 1.164 51 D HN 0.315 nan 8.370 nan 0.000 0.462 52 R N 0.797 121.328 120.500 0.052 0.000 3.951 52 R HA -0.239 4.101 4.340 -0.000 0.000 0.352 52 R C -0.573 175.789 176.300 0.104 0.000 1.178 52 R CA 0.318 56.453 56.100 0.060 0.000 0.949 52 R CB -1.914 28.401 30.300 0.024 0.000 1.452 52 R HN 0.409 nan 8.270 nan 0.000 0.540 53 F N 2.588 122.529 119.950 -0.014 0.000 2.415 53 F HA 0.435 4.962 4.527 0.001 0.000 0.348 53 F C -1.742 174.080 175.800 0.035 0.000 1.119 53 F CA -2.610 55.390 58.000 0.000 0.000 1.069 53 F CB 0.867 39.857 39.000 -0.016 0.000 1.124 53 F HN -0.199 nan 8.300 nan 0.000 0.472 54 P HA 0.143 nan 4.420 nan 0.000 0.267 54 P C -0.128 177.194 177.300 0.035 0.000 1.205 54 P CA 0.649 63.663 63.100 -0.144 0.000 0.765 54 P CB 1.027 32.584 31.700 -0.238 0.000 0.828 55 A N 1.990 124.887 122.820 0.129 0.000 2.826 55 A HA -0.098 4.222 4.320 -0.000 0.000 0.274 55 A C 0.860 178.628 177.584 0.307 0.000 1.443 55 A CA 0.667 52.812 52.037 0.179 0.000 0.833 55 A CB -2.260 16.814 19.000 0.123 0.000 1.023 55 A HN 0.909 nan 8.150 nan 0.000 0.600 56 A N -0.878 122.201 122.820 0.432 0.000 2.561 56 A HA 0.481 4.801 4.320 -0.000 0.000 0.234 56 A C 0.630 178.472 177.584 0.430 0.000 1.055 56 A CA 1.255 53.574 52.037 0.470 0.000 0.756 56 A CB 0.049 19.315 19.000 0.443 0.000 0.986 56 A HN 1.460 nan 8.150 nan 0.000 0.505 57 R N 1.411 122.166 120.500 0.425 0.000 2.500 57 R HA 0.632 4.972 4.340 -0.000 0.000 0.299 57 R C -1.418 175.226 176.300 0.574 0.000 1.038 57 R CA -0.677 55.652 56.100 0.383 0.000 0.903 57 R CB 0.431 30.874 30.300 0.238 0.000 1.177 57 R HN 0.838 nan 8.270 nan 0.000 0.455 58 F N 0.215 120.373 119.950 0.348 0.000 2.668 58 F HA 0.732 5.258 4.527 -0.001 0.000 0.309 58 F C -1.281 174.553 175.800 0.058 0.000 1.117 58 F CA -1.022 57.168 58.000 0.316 0.000 0.951 58 F CB 1.917 41.059 39.000 0.236 0.000 1.323 58 F HN 0.334 nan 8.300 nan 0.000 0.451 59 K N 1.786 122.072 120.400 -0.190 0.000 2.562 59 K HA 0.347 4.667 4.320 -0.000 0.000 0.267 59 K C -2.025 174.225 176.600 -0.583 0.000 0.938 59 K CA -0.922 54.974 56.287 -0.651 0.000 0.840 59 K CB 2.678 34.373 32.500 -1.341 0.000 1.390 59 K HN 0.885 nan 8.250 nan 0.000 0.428 60 K N 3.453 123.447 120.400 -0.677 0.000 2.183 60 K HA 0.390 4.710 4.320 -0.000 0.000 0.274 60 K C -1.419 174.670 176.600 -0.852 0.000 1.009 60 K CA -0.407 55.487 56.287 -0.655 0.000 0.888 60 K CB 0.524 32.642 32.500 -0.636 0.000 1.078 60 K HN 0.319 nan 8.250 nan 0.000 0.459 61 F N 1.278 121.110 119.950 -0.196 0.000 2.579 61 F HA 0.418 4.942 4.527 -0.004 0.000 0.324 61 F C 0.950 176.777 175.800 0.044 0.000 1.058 61 F CA -0.855 57.099 58.000 -0.077 0.000 0.944 61 F CB 1.832 40.805 39.000 -0.045 0.000 1.245 61 F HN 0.637 nan 8.300 nan 0.000 0.477 62 A N 0.011 122.984 122.820 0.254 0.000 2.016 62 A HA 0.115 4.435 4.320 -0.000 0.000 0.217 62 A C 0.816 178.671 177.584 0.451 0.000 1.162 62 A CA 1.376 53.557 52.037 0.239 0.000 0.662 62 A CB -0.664 18.398 19.000 0.104 0.000 0.812 62 A HN 0.688 nan 8.150 nan 0.000 0.450 63 T N -3.961 110.814 114.554 0.368 0.000 2.848 63 T HA 0.429 4.779 4.350 -0.000 0.000 0.285 63 T C 0.432 174.925 174.700 -0.346 0.000 0.995 63 T CA -0.181 62.014 62.100 0.159 0.000 0.970 63 T CB 1.889 70.791 68.868 0.056 0.000 0.976 63 T HN 0.271 nan 8.240 nan 0.000 0.441 64 E N 1.510 120.953 120.200 -1.262 0.000 2.147 64 E HA -0.295 4.055 4.350 -0.000 0.000 0.199 64 E C 1.166 177.532 176.600 -0.389 0.000 1.005 64 E CA 2.032 57.657 56.400 -1.291 0.000 0.810 64 E CB -0.052 29.035 29.700 -1.021 0.000 0.736 64 E HN 0.880 nan 8.360 nan 0.000 0.460 65 D N 0.254 120.535 120.400 -0.199 0.000 2.106 65 D HA -0.192 4.448 4.640 -0.000 0.000 0.191 65 D C 1.680 177.919 176.300 -0.101 0.000 0.997 65 D CA 1.711 55.686 54.000 -0.042 0.000 0.834 65 D CB -0.011 40.761 40.800 -0.047 0.000 0.956 65 D HN 0.263 nan 8.370 nan 0.000 0.448 66 E N -0.228 119.845 120.200 -0.212 0.000 2.209 66 E HA -0.177 4.173 4.350 -0.000 0.000 0.196 66 E C 2.039 178.121 176.600 -0.863 0.000 0.993 66 E CA 0.842 56.987 56.400 -0.425 0.000 0.819 66 E CB -0.145 29.343 29.700 -0.353 0.000 0.745 66 E HN 0.363 nan 8.360 nan 0.000 0.477 67 A N 0.578 123.015 122.820 -0.639 0.000 1.897 67 A HA -0.140 4.180 4.320 -0.000 0.000 0.215 67 A C 1.717 179.069 177.584 -0.387 0.000 1.181 67 A CA 0.822 52.539 52.037 -0.533 0.000 0.620 67 A CB -0.855 17.982 19.000 -0.271 0.000 0.821 67 A HN 0.345 nan 8.150 nan 0.000 0.443 68 W N -0.222 120.988 121.300 -0.150 0.000 2.388 68 W HA -0.005 4.651 4.660 -0.007 0.000 0.294 68 W C 2.748 179.228 176.519 -0.065 0.000 1.212 68 W CA 1.095 58.394 57.345 -0.076 0.000 1.271 68 W CB -0.060 29.341 29.460 -0.098 0.000 1.126 68 W HN 0.394 nan 8.180 nan 0.000 0.535 69 A N 0.024 122.898 122.820 0.089 0.000 1.865 69 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 69 A C 1.765 179.383 177.584 0.057 0.000 1.191 69 A CA 1.685 53.746 52.037 0.040 0.000 0.623 69 A CB -1.382 17.595 19.000 -0.038 0.000 0.826 69 A HN 0.349 nan 8.150 nan 0.000 0.444 70 F N 0.597 120.452 119.950 -0.159 0.000 2.126 70 F HA -0.170 4.356 4.527 -0.001 0.000 0.299 70 F C 2.185 178.012 175.800 0.045 0.000 1.096 70 F CA 2.027 60.004 58.000 -0.038 0.000 1.255 70 F CB -0.097 38.910 39.000 0.013 0.000 0.997 70 F HN 0.033 nan 8.300 nan 0.000 0.479 71 V N -0.221 119.797 119.914 0.174 0.000 2.719 71 V HA -0.153 3.967 4.120 -0.000 0.000 0.252 71 V C 2.121 178.285 176.094 0.118 0.000 1.065 71 V CA 1.745 64.127 62.300 0.136 0.000 1.086 71 V CB -0.478 31.432 31.823 0.145 0.000 0.700 71 V HN 0.222 nan 8.190 nan 0.000 0.467 72 R N 0.248 120.828 120.500 0.134 0.000 2.265 72 R HA 0.110 4.450 4.340 -0.000 0.000 0.194 72 R C 1.207 177.523 176.300 0.027 0.000 0.931 72 R CA -0.076 56.082 56.100 0.097 0.000 1.032 72 R CB 0.095 30.463 30.300 0.115 0.000 0.980 72 R HN 0.629 nan 8.270 nan 0.000 0.497 73 K N 0.000 120.395 120.400 -0.009 0.000 2.780 73 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 73 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 73 K CB 0.000 32.466 32.500 -0.057 0.000 1.064 73 K HN 0.000 nan 8.250 nan 0.000 0.543