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 1dur_1_A DATA FIRST_RESID 1 DATA SEQUENCE AYVINDSCIA CGACKPECPV NCIQEGSIYA IDADSCIDCG SCASVCPVGA DATA SEQUENCE PNPED 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.704 177.584 0.199 0.000 1.274 1 A CA 0.000 52.127 52.037 0.149 0.000 0.836 1 A CB 0.000 19.056 19.000 0.093 0.000 0.831 2 Y N -0.590 119.717 120.300 0.010 0.000 2.432 2 Y HA 0.655 5.206 4.550 0.001 0.000 0.322 2 Y C 0.472 176.381 175.900 0.014 0.000 1.246 2 Y CA -0.423 57.684 58.100 0.011 0.000 1.268 2 Y CB 1.879 40.346 38.460 0.012 0.000 1.276 2 Y HN 0.867 nan 8.280 nan 0.000 0.499 3 V N 3.867 123.852 119.914 0.118 0.000 2.760 3 V HA 0.501 4.620 4.120 -0.002 0.000 0.309 3 V C -1.032 175.112 176.094 0.084 0.000 1.077 3 V CA -0.877 61.470 62.300 0.079 0.000 0.910 3 V CB 1.699 33.538 31.823 0.027 0.000 1.008 3 V HN 0.621 nan 8.190 nan 0.000 0.424 4 I N 6.827 127.448 120.570 0.086 0.000 2.301 4 I HA 0.315 4.483 4.170 -0.002 0.000 0.292 4 I C 0.376 176.526 176.117 0.056 0.000 1.046 4 I CA -0.338 61.011 61.300 0.082 0.000 1.282 4 I CB 1.132 39.194 38.000 0.105 0.000 1.409 4 I HN 0.893 nan 8.210 nan 0.000 0.484 5 N N 5.462 124.186 118.700 0.040 0.000 2.366 5 N HA -0.021 4.717 4.740 -0.002 0.000 0.277 5 N C 0.853 176.380 175.510 0.028 0.000 1.275 5 N CA -0.449 52.616 53.050 0.026 0.000 0.964 5 N CB 0.291 38.786 38.487 0.012 0.000 1.167 5 N HN 0.613 nan 8.380 nan 0.000 0.568 6 D N -1.289 119.124 120.400 0.021 0.000 2.311 6 D HA -0.154 4.484 4.640 -0.002 0.000 0.212 6 D C 0.686 176.998 176.300 0.020 0.000 0.972 6 D CA 0.829 54.841 54.000 0.021 0.000 0.887 6 D CB -0.294 40.515 40.800 0.015 0.000 0.915 6 D HN 0.434 nan 8.370 nan 0.000 0.497 7 S N -0.055 115.654 115.700 0.016 0.000 2.442 7 S HA -0.104 4.365 4.470 -0.002 0.000 0.236 7 S C 1.264 175.871 174.600 0.011 0.000 1.007 7 S CA 0.208 58.415 58.200 0.011 0.000 0.965 7 S CB -0.592 62.612 63.200 0.007 0.000 0.773 7 S HN 0.549 nan 8.310 nan 0.000 0.504 8 C N 3.353 122.665 119.300 0.019 0.000 2.437 8 C HA 0.020 4.479 4.460 -0.002 0.000 0.399 8 C C 1.566 176.565 174.990 0.014 0.000 1.478 8 C CA -0.163 58.864 59.018 0.015 0.000 1.538 8 C CB -1.456 26.313 27.740 0.049 0.000 2.506 8 C HN 0.639 nan 8.230 nan 0.000 0.603 9 I N 4.306 124.869 120.570 -0.012 0.000 3.914 9 I HA 0.406 4.575 4.170 -0.002 0.000 0.333 9 I C 1.190 177.301 176.117 -0.010 0.000 1.449 9 I CA 0.370 61.667 61.300 -0.006 0.000 1.135 9 I CB -0.571 37.420 38.000 -0.015 0.000 1.073 9 I HN 0.881 nan 8.210 nan 0.000 0.401 10 A N 1.431 124.238 122.820 -0.021 0.000 2.745 10 A HA -0.282 4.036 4.320 -0.002 0.000 0.296 10 A C 1.704 179.225 177.584 -0.105 0.000 1.500 10 A CA 1.093 53.122 52.037 -0.013 0.000 0.766 10 A CB -2.539 16.582 19.000 0.202 0.000 1.030 10 A HN 1.022 nan 8.150 nan 0.000 0.489 11 C N -3.090 116.089 119.300 -0.201 0.000 2.450 11 C HA 0.438 4.896 4.460 -0.002 0.000 0.279 11 C C 2.538 177.415 174.990 -0.190 0.000 1.335 11 C CA 0.987 59.916 59.018 -0.148 0.000 1.749 11 C CB -0.980 26.687 27.740 -0.122 0.000 1.963 11 C HN 2.656 nan 8.230 nan 0.000 0.501 12 G N 0.085 108.621 108.800 -0.440 0.000 2.175 12 G HA2 -0.074 3.884 3.960 -0.002 0.000 0.244 12 G HA3 -0.074 3.884 3.960 -0.002 0.000 0.244 12 G C 1.159 175.949 174.900 -0.184 0.000 0.982 12 G CA 0.797 45.694 45.100 -0.338 0.000 0.641 12 G HN 1.332 nan 8.290 nan 0.000 0.527 13 A N 0.186 122.897 122.820 -0.181 0.000 1.933 13 A HA 0.029 4.347 4.320 -0.002 0.000 0.218 13 A C 2.867 180.404 177.584 -0.079 0.000 1.175 13 A CA 2.734 54.711 52.037 -0.100 0.000 0.628 13 A CB -1.211 17.737 19.000 -0.087 0.000 0.814 13 A HN 1.781 nan 8.150 nan 0.000 0.444 14 C N -1.051 118.185 119.300 -0.107 0.000 2.440 14 C HA 0.067 4.525 4.460 -0.002 0.000 0.278 14 C C 2.417 177.405 174.990 -0.003 0.000 1.295 14 C CA 1.049 60.035 59.018 -0.054 0.000 1.738 14 C CB -1.273 26.434 27.740 -0.054 0.000 1.987 14 C HN 0.585 nan 8.230 nan 0.000 0.492 15 K N 1.921 122.345 120.400 0.041 0.000 2.044 15 K HA -0.121 4.197 4.320 -0.002 0.000 0.210 15 K C -0.590 176.036 176.600 0.044 0.000 1.049 15 K CA 2.182 58.524 56.287 0.093 0.000 0.927 15 K CB -0.855 31.759 32.500 0.189 0.000 0.713 15 K HN 0.405 nan 8.250 nan 0.000 0.443 16 P HA -0.070 nan 4.420 nan 0.000 0.233 16 P C 0.251 177.551 177.300 0.000 0.000 1.167 16 P CA 0.878 63.986 63.100 0.013 0.000 0.770 16 P CB 0.219 31.924 31.700 0.009 0.000 0.837 17 E N -1.367 118.829 120.200 -0.007 0.000 2.442 17 E HA -0.001 4.348 4.350 -0.002 0.000 0.195 17 E C 0.277 176.861 176.600 -0.026 0.000 1.030 17 E CA 0.043 56.431 56.400 -0.019 0.000 0.869 17 E CB -0.537 29.146 29.700 -0.028 0.000 0.857 17 E HN 0.140 nan 8.360 nan 0.000 0.505 18 C N 4.191 123.479 119.300 -0.019 0.000 2.540 18 C HA 0.150 4.608 4.460 -0.002 0.000 0.377 18 C C -0.598 174.379 174.990 -0.021 0.000 1.274 18 C CA -1.691 57.311 59.018 -0.027 0.000 1.718 18 C CB 0.125 27.857 27.740 -0.012 0.000 2.391 18 C HN 0.186 nan 8.230 nan 0.000 0.565 19 P HA -0.119 nan 4.420 nan 0.000 0.219 19 P C 0.875 178.166 177.300 -0.016 0.000 1.146 19 P CA 1.906 64.993 63.100 -0.022 0.000 0.808 19 P CB -0.122 31.561 31.700 -0.028 0.000 0.779 20 V N -5.408 114.497 119.914 -0.016 0.000 3.427 20 V HA 0.358 4.476 4.120 -0.002 0.000 0.305 20 V C 0.610 176.701 176.094 -0.005 0.000 1.412 20 V CA -0.227 62.067 62.300 -0.010 0.000 1.086 20 V CB -1.344 30.473 31.823 -0.010 0.000 0.964 20 V HN 0.022 nan 8.190 nan 0.000 0.439 21 N N 1.571 120.269 118.700 -0.003 0.000 2.688 21 N HA -0.219 4.519 4.740 -0.002 0.000 0.258 21 N C 0.344 175.858 175.510 0.007 0.000 1.016 21 N CA 1.112 54.164 53.050 0.004 0.000 0.747 21 N CB -1.369 37.121 38.487 0.004 0.000 0.895 21 N HN 1.067 nan 8.380 nan 0.000 0.543 22 C N -0.866 118.439 119.300 0.008 0.000 2.760 22 C HA 0.584 5.043 4.460 -0.002 0.000 0.293 22 C C 0.839 175.842 174.990 0.022 0.000 1.383 22 C CA -1.139 57.886 59.018 0.011 0.000 1.771 22 C CB -1.234 26.511 27.740 0.009 0.000 2.353 22 C HN 0.391 nan 8.230 nan 0.000 0.578 23 I N 2.425 123.016 120.570 0.034 0.000 2.377 23 I HA 0.362 4.531 4.170 -0.002 0.000 0.293 23 I C -0.621 175.516 176.117 0.033 0.000 0.987 23 I CA 0.079 61.417 61.300 0.064 0.000 1.185 23 I CB 1.429 39.502 38.000 0.121 0.000 1.341 23 I HN 0.279 nan 8.210 nan 0.000 0.455 24 Q N 5.843 125.632 119.800 -0.018 0.000 2.309 24 Q HA 0.303 4.642 4.340 -0.002 0.000 0.264 24 Q C -0.608 175.169 176.000 -0.370 0.000 1.008 24 Q CA -0.830 54.896 55.803 -0.127 0.000 0.853 24 Q CB 2.359 31.040 28.738 -0.095 0.000 1.314 24 Q HN 0.532 nan 8.270 nan 0.000 0.448 25 E N 0.685 120.535 120.200 -0.584 0.000 2.366 25 E HA 0.624 4.972 4.350 -0.002 0.000 0.266 25 E C -0.122 176.128 176.600 -0.584 0.000 1.051 25 E CA -0.467 55.252 56.400 -1.134 0.000 0.884 25 E CB 1.078 30.369 29.700 -0.680 0.000 1.006 25 E HN 0.682 nan 8.360 nan 0.000 0.417 26 G N -0.405 108.090 108.800 -0.508 0.000 2.488 26 G HA2 0.390 4.348 3.960 -0.002 0.000 0.301 26 G HA3 0.390 4.348 3.960 -0.002 0.000 0.301 26 G C 0.578 175.454 174.900 -0.041 0.000 1.339 26 G CA -0.077 44.916 45.100 -0.178 0.000 0.803 26 G HN 0.477 nan 8.290 nan 0.000 0.482 27 S N -1.112 114.589 115.700 0.002 0.000 2.374 27 S HA 0.129 4.597 4.470 -0.002 0.000 0.227 27 S C 1.252 175.907 174.600 0.092 0.000 1.037 27 S CA 2.045 60.270 58.200 0.042 0.000 1.024 27 S CB -0.894 62.321 63.200 0.026 0.000 0.861 27 S HN 1.444 nan 8.310 nan 0.000 0.456 28 I N -3.647 116.980 120.570 0.096 0.000 2.608 28 I HA 0.675 4.843 4.170 -0.002 0.000 0.295 28 I C -0.927 175.309 176.117 0.198 0.000 1.049 28 I CA -1.401 59.993 61.300 0.157 0.000 1.063 28 I CB 1.265 39.324 38.000 0.097 0.000 1.248 28 I HN -0.031 nan 8.210 nan 0.000 0.424 29 Y N 3.495 123.802 120.300 0.011 0.000 2.426 29 Y HA 0.552 5.100 4.550 -0.003 0.000 0.344 29 Y C 0.714 176.624 175.900 0.016 0.000 1.256 29 Y CA -0.139 57.968 58.100 0.012 0.000 1.451 29 Y CB 0.862 39.329 38.460 0.012 0.000 1.342 29 Y HN 0.829 nan 8.280 nan 0.000 0.600 30 A N 3.022 125.899 122.820 0.095 0.000 2.449 30 A HA 0.703 5.021 4.320 -0.002 0.000 0.302 30 A C -1.111 176.509 177.584 0.060 0.000 1.048 30 A CA -0.747 51.329 52.037 0.065 0.000 0.708 30 A CB 0.882 19.893 19.000 0.019 0.000 1.274 30 A HN 0.662 nan 8.150 nan 0.000 0.410 31 I N 1.548 122.158 120.570 0.067 0.000 2.396 31 I HA 0.188 4.357 4.170 -0.002 0.000 0.292 31 I C -0.277 175.865 176.117 0.041 0.000 0.999 31 I CA -0.384 60.953 61.300 0.061 0.000 1.310 31 I CB 1.456 39.507 38.000 0.085 0.000 1.404 31 I HN 0.650 nan 8.210 nan 0.000 0.496 32 D N 5.884 126.302 120.400 0.030 0.000 2.402 32 D HA 0.195 4.833 4.640 -0.002 0.000 0.235 32 D C 0.949 177.266 176.300 0.028 0.000 1.226 32 D CA -0.073 53.940 54.000 0.021 0.000 0.918 32 D CB 1.398 42.206 40.800 0.012 0.000 1.043 32 D HN 0.658 nan 8.370 nan 0.000 0.506 33 A N 4.413 127.252 122.820 0.032 0.000 1.958 33 A HA -0.231 4.087 4.320 -0.002 0.000 0.221 33 A C 1.679 179.282 177.584 0.032 0.000 1.178 33 A CA 1.463 53.523 52.037 0.039 0.000 0.642 33 A CB -0.156 18.865 19.000 0.035 0.000 0.816 33 A HN 0.609 nan 8.150 nan 0.000 0.453 34 D N -0.401 120.012 120.400 0.022 0.000 2.310 34 D HA -0.035 4.603 4.640 -0.002 0.000 0.212 34 D C 1.562 177.872 176.300 0.017 0.000 0.965 34 D CA 1.378 55.388 54.000 0.018 0.000 0.879 34 D CB -0.040 40.767 40.800 0.013 0.000 0.921 34 D HN 0.454 nan 8.370 nan 0.000 0.510 35 S N -0.307 115.403 115.700 0.016 0.000 2.512 35 S HA 0.020 4.489 4.470 -0.002 0.000 0.216 35 S C 0.925 175.532 174.600 0.012 0.000 1.006 35 S CA -0.466 57.741 58.200 0.012 0.000 0.915 35 S CB 0.560 63.765 63.200 0.008 0.000 0.824 35 S HN 0.315 nan 8.310 nan 0.000 0.497 36 C N 4.114 123.426 119.300 0.021 0.000 2.633 36 C HA 0.265 4.723 4.460 -0.002 0.000 0.415 36 C C 1.609 176.612 174.990 0.021 0.000 1.393 36 C CA -0.542 58.489 59.018 0.021 0.000 1.700 36 C CB -1.457 26.314 27.740 0.052 0.000 2.541 36 C HN 0.663 nan 8.230 nan 0.000 0.603 37 I N 1.877 122.446 120.570 -0.003 0.000 3.861 37 I HA 0.282 4.451 4.170 -0.002 0.000 0.329 37 I C 0.359 176.480 176.117 0.006 0.000 1.321 37 I CA 0.068 61.368 61.300 0.002 0.000 1.126 37 I CB -0.494 37.499 38.000 -0.011 0.000 1.018 37 I HN 0.566 nan 8.210 nan 0.000 0.407 38 D N 1.595 122.004 120.400 0.015 0.000 2.751 38 D HA -0.222 4.416 4.640 -0.002 0.000 0.233 38 D C 1.458 177.732 176.300 -0.044 0.000 1.149 38 D CA 1.182 55.224 54.000 0.069 0.000 0.682 38 D CB -1.311 39.596 40.800 0.178 0.000 1.068 38 D HN 0.830 nan 8.370 nan 0.000 0.429 39 C N -1.999 117.203 119.300 -0.163 0.000 2.468 39 C HA 0.421 4.879 4.460 -0.002 0.000 0.277 39 C C 2.267 177.142 174.990 -0.192 0.000 1.400 39 C CA 0.961 59.898 59.018 -0.134 0.000 1.770 39 C CB -0.437 27.237 27.740 -0.111 0.000 1.905 39 C HN 0.781 nan 8.230 nan 0.000 0.519 40 G N 0.872 109.398 108.800 -0.456 0.000 2.189 40 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.267 40 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.267 40 G C 1.044 175.806 174.900 -0.230 0.000 0.975 40 G CA 0.864 45.706 45.100 -0.431 0.000 0.644 40 G HN 0.634 nan 8.290 nan 0.000 0.537 41 S N -0.282 115.302 115.700 -0.194 0.000 2.383 41 S HA -0.256 4.212 4.470 -0.002 0.000 0.229 41 S C 2.822 177.366 174.600 -0.094 0.000 1.030 41 S CA 2.334 60.468 58.200 -0.110 0.000 1.002 41 S CB -0.720 62.427 63.200 -0.088 0.000 0.829 41 S HN 1.402 nan 8.310 nan 0.000 0.467 42 C N 1.868 121.091 119.300 -0.128 0.000 2.429 42 C HA 0.202 4.660 4.460 -0.002 0.000 0.277 42 C C 2.835 177.810 174.990 -0.026 0.000 1.262 42 C CA 0.085 59.060 59.018 -0.071 0.000 1.733 42 C CB -1.620 26.082 27.740 -0.064 0.000 2.010 42 C HN 0.518 nan 8.230 nan 0.000 0.483 43 A N 0.903 123.721 122.820 -0.004 0.000 1.933 43 A HA -0.125 4.194 4.320 -0.002 0.000 0.218 43 A C 2.483 180.089 177.584 0.037 0.000 1.175 43 A CA 2.252 54.341 52.037 0.086 0.000 0.628 43 A CB -1.223 17.914 19.000 0.228 0.000 0.814 43 A HN 0.639 nan 8.150 nan 0.000 0.444 44 S N -0.456 115.248 115.700 0.007 0.000 2.368 44 S HA -0.139 4.330 4.470 -0.002 0.000 0.225 44 S C 1.851 176.447 174.600 -0.007 0.000 1.030 44 S CA 2.014 60.215 58.200 0.000 0.000 0.999 44 S CB -0.556 62.637 63.200 -0.012 0.000 0.844 44 S HN 0.939 nan 8.310 nan 0.000 0.459 45 V N -0.553 119.351 119.914 -0.018 0.000 3.506 45 V HA 0.317 4.436 4.120 -0.002 0.000 0.263 45 V C 1.277 177.355 176.094 -0.027 0.000 1.203 45 V CA -0.140 62.147 62.300 -0.023 0.000 1.133 45 V CB -1.634 30.170 31.823 -0.031 0.000 0.802 45 V HN 0.600 nan 8.190 nan 0.000 0.459 46 C N 4.684 123.971 119.300 -0.022 0.000 2.651 46 C HA 0.353 4.812 4.460 -0.002 0.000 0.410 46 C C 0.446 175.424 174.990 -0.021 0.000 1.372 46 C CA -0.575 58.426 59.018 -0.028 0.000 1.707 46 C CB 0.532 28.263 27.740 -0.014 0.000 2.501 46 C HN 0.567 nan 8.230 nan 0.000 0.598 47 P HA -0.056 nan 4.420 nan 0.000 0.226 47 P C 0.712 178.003 177.300 -0.015 0.000 1.153 47 P CA 1.519 64.606 63.100 -0.022 0.000 0.777 47 P CB -0.119 31.564 31.700 -0.028 0.000 0.794 48 V N -5.494 114.410 119.914 -0.016 0.000 3.346 48 V HA 0.588 4.707 4.120 -0.002 0.000 0.309 48 V C 1.141 177.234 176.094 -0.000 0.000 1.457 48 V CA 0.068 62.362 62.300 -0.008 0.000 1.069 48 V CB -0.588 31.228 31.823 -0.011 0.000 0.944 48 V HN 0.170 nan 8.190 nan 0.000 0.449 49 G N 0.982 109.785 108.800 0.004 0.000 2.305 49 G HA2 -0.206 3.752 3.960 -0.002 0.000 0.287 49 G HA3 -0.206 3.752 3.960 -0.002 0.000 0.287 49 G C 0.934 175.847 174.900 0.021 0.000 1.036 49 G CA 0.707 45.817 45.100 0.016 0.000 0.887 49 G HN 1.372 nan 8.290 nan 0.000 0.505 50 A N -0.311 122.522 122.820 0.021 0.000 1.929 50 A HA 0.329 4.648 4.320 -0.002 0.000 0.216 50 A C -0.842 176.773 177.584 0.052 0.000 1.176 50 A CA 1.266 53.319 52.037 0.028 0.000 0.628 50 A CB -0.261 18.752 19.000 0.021 0.000 0.816 50 A HN 0.483 nan 8.150 nan 0.000 0.444 51 P HA 0.346 nan 4.420 nan 0.000 0.282 51 P C -1.065 176.344 177.300 0.181 0.000 1.274 51 P CA 0.138 63.340 63.100 0.171 0.000 0.770 51 P CB 0.860 32.681 31.700 0.202 0.000 0.867 52 N N 3.268 121.993 118.700 0.043 0.000 2.416 52 N HA 0.453 5.191 4.740 -0.002 0.000 0.276 52 N C -2.888 172.247 175.510 -0.626 0.000 1.261 52 N CA -2.045 50.867 53.050 -0.230 0.000 0.790 52 N CB 1.026 39.433 38.487 -0.133 0.000 1.554 52 N HN 0.129 nan 8.380 nan 0.000 0.481 53 P HA -0.022 nan 4.420 nan 0.000 0.265 53 P C -0.549 176.551 177.300 -0.333 0.000 1.193 53 P CA 0.249 62.873 63.100 -0.794 0.000 0.765 53 P CB 0.473 31.868 31.700 -0.508 0.000 0.823 54 E N 2.179 122.260 120.200 -0.199 0.000 2.437 54 E HA -0.035 4.314 4.350 -0.002 0.000 0.263 54 E C 0.031 176.585 176.600 -0.077 0.000 1.030 54 E CA 0.254 56.600 56.400 -0.090 0.000 0.934 54 E CB 0.386 30.067 29.700 -0.033 0.000 0.943 54 E HN 0.423 nan 8.360 nan 0.000 0.444 55 D N 0.000 120.369 120.400 -0.052 0.000 6.856 55 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 55 D CA 0.000 53.976 54.000 -0.040 0.000 0.868 55 D CB 0.000 40.780 40.800 -0.033 0.000 0.688 55 D HN 0.000 nan 8.370 nan 0.000 0.683