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 1dcd_1_B DATA FIRST_RESID 1 DATA SEQUENCE ANEGDVYKCE LCGQVVKVLE EGGGTLVCCG EDMVKQ 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 0.000 177.629 177.584 0.074 0.000 1.274 1 A CA 0.000 52.084 52.037 0.078 0.000 0.836 1 A CB 0.000 18.972 19.000 -0.047 0.000 0.831 2 N N -0.479 118.293 118.700 0.120 0.000 2.453 2 N HA 0.486 5.225 4.740 -0.001 0.000 0.290 2 N C -0.925 174.626 175.510 0.069 0.000 1.250 2 N CA -0.744 52.350 53.050 0.072 0.000 0.815 2 N CB 1.777 40.301 38.487 0.061 0.000 1.381 2 N HN 0.770 nan 8.380 nan 0.000 0.510 3 E N -0.294 119.932 120.200 0.043 0.000 2.415 3 E HA 0.158 4.508 4.350 -0.001 0.000 0.263 3 E C 0.793 177.418 176.600 0.040 0.000 0.995 3 E CA 1.065 57.486 56.400 0.036 0.000 0.915 3 E CB 0.162 29.875 29.700 0.023 0.000 0.951 3 E HN 0.750 nan 8.360 nan 0.000 0.449 4 G N 3.738 112.563 108.800 0.042 0.000 2.225 4 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.254 4 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.254 4 G C -0.151 174.778 174.900 0.048 0.000 0.988 4 G CA 0.165 45.287 45.100 0.037 0.000 0.625 4 G HN 0.641 nan 8.290 nan 0.000 0.527 5 D N 0.247 120.695 120.400 0.080 0.000 2.414 5 D HA 0.479 5.118 4.640 -0.001 0.000 0.242 5 D C 0.381 176.764 176.300 0.138 0.000 1.129 5 D CA 0.193 54.254 54.000 0.103 0.000 0.885 5 D CB 1.667 42.587 40.800 0.200 0.000 1.198 5 D HN 0.201 nan 8.370 nan 0.000 0.437 6 V N 3.399 123.342 119.914 0.048 0.000 2.409 6 V HA 0.297 4.417 4.120 -0.001 0.000 0.291 6 V C -0.770 175.312 176.094 -0.020 0.000 1.020 6 V CA -0.682 61.653 62.300 0.058 0.000 0.848 6 V CB 0.655 32.483 31.823 0.007 0.000 0.990 6 V HN 0.394 nan 8.190 nan 0.000 0.430 7 Y N 3.224 123.524 120.300 -0.000 0.000 2.468 7 Y HA 0.662 5.212 4.550 -0.000 0.000 0.342 7 Y C 0.158 176.058 175.900 -0.000 0.000 1.021 7 Y CA -0.707 57.393 58.100 -0.000 0.000 1.079 7 Y CB 2.132 40.592 38.460 -0.000 0.000 1.226 7 Y HN 0.485 nan 8.280 nan 0.000 0.460 8 K N 1.508 121.985 120.400 0.128 0.000 2.426 8 K HA 0.587 4.906 4.320 -0.001 0.000 0.251 8 K C -1.656 174.989 176.600 0.076 0.000 0.941 8 K CA -0.700 55.632 56.287 0.075 0.000 0.808 8 K CB 1.727 34.241 32.500 0.024 0.000 1.265 8 K HN 0.792 nan 8.250 nan 0.000 0.432 9 C N 3.881 123.214 119.300 0.055 0.000 2.325 9 C HA 0.333 4.792 4.460 -0.001 0.000 0.347 9 C C 1.064 176.071 174.990 0.028 0.000 1.263 9 C CA -0.401 58.643 59.018 0.043 0.000 1.806 9 C CB 0.018 27.779 27.740 0.033 0.000 2.405 9 C HN 0.892 nan 8.230 nan 0.000 0.537 10 E N 3.289 123.503 120.200 0.025 0.000 2.435 10 E HA -0.008 4.342 4.350 -0.001 0.000 0.195 10 E C 1.666 178.273 176.600 0.013 0.000 1.029 10 E CA 0.757 57.167 56.400 0.016 0.000 0.865 10 E CB 0.087 29.795 29.700 0.014 0.000 0.833 10 E HN 0.810 nan 8.360 nan 0.000 0.510 11 L N -0.299 120.933 121.223 0.015 0.000 2.102 11 L HA -0.033 4.307 4.340 -0.001 0.000 0.202 11 L C 2.427 179.304 176.870 0.010 0.000 1.076 11 L CA 1.263 56.110 54.840 0.011 0.000 0.761 11 L CB -0.216 41.849 42.059 0.011 0.000 0.921 11 L HN 0.219 nan 8.230 nan 0.000 0.444 12 C N -2.371 116.936 119.300 0.012 0.000 3.392 12 C HA 0.588 5.047 4.460 -0.001 0.000 0.301 12 C C 1.594 176.592 174.990 0.012 0.000 1.354 12 C CA -0.119 58.905 59.018 0.011 0.000 1.732 12 C CB -0.030 27.716 27.740 0.010 0.000 2.269 12 C HN 0.698 nan 8.230 nan 0.000 0.673 13 G N 1.344 110.153 108.800 0.014 0.000 2.143 13 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.248 13 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.248 13 G C -0.106 174.804 174.900 0.017 0.000 0.991 13 G CA 0.713 45.822 45.100 0.014 0.000 0.689 13 G HN 0.960 nan 8.290 nan 0.000 0.522 14 Q N -0.165 119.648 119.800 0.021 0.000 2.332 14 Q HA 0.521 4.861 4.340 -0.001 0.000 0.263 14 Q C -0.124 175.897 176.000 0.034 0.000 0.979 14 Q CA -0.144 55.673 55.803 0.023 0.000 0.885 14 Q CB 0.982 29.733 28.738 0.021 0.000 1.218 14 Q HN 0.332 nan 8.270 nan 0.000 0.405 15 V N 5.200 125.134 119.914 0.034 0.000 2.588 15 V HA 0.585 4.704 4.120 -0.001 0.000 0.304 15 V C -0.606 175.517 176.094 0.049 0.000 1.042 15 V CA -0.719 61.608 62.300 0.045 0.000 0.877 15 V CB 1.593 33.434 31.823 0.031 0.000 0.996 15 V HN 0.690 nan 8.190 nan 0.000 0.425 16 V N 1.407 121.366 119.914 0.075 0.000 2.962 16 V HA 0.715 4.834 4.120 -0.001 0.000 0.313 16 V C -0.701 175.447 176.094 0.089 0.000 1.099 16 V CA -0.973 61.366 62.300 0.066 0.000 0.971 16 V CB 2.088 33.939 31.823 0.048 0.000 1.028 16 V HN 0.812 nan 8.190 nan 0.000 0.430 17 K N 2.132 122.569 120.400 0.063 0.000 2.206 17 K HA 0.643 4.962 4.320 -0.001 0.000 0.264 17 K C -1.080 175.555 176.600 0.059 0.000 0.967 17 K CA -0.666 55.662 56.287 0.068 0.000 0.844 17 K CB 2.006 34.531 32.500 0.043 0.000 1.099 17 K HN 0.734 nan 8.250 nan 0.000 0.441 18 V N 6.895 126.857 119.914 0.079 0.000 2.446 18 V HA 0.007 4.126 4.120 -0.001 0.000 0.276 18 V C 1.371 177.483 176.094 0.031 0.000 1.030 18 V CA 0.216 62.543 62.300 0.045 0.000 1.033 18 V CB 0.722 32.582 31.823 0.061 0.000 0.993 18 V HN 0.834 nan 8.190 nan 0.000 0.477 19 L N 2.637 123.869 121.223 0.015 0.000 2.221 19 L HA 0.304 4.643 4.340 -0.001 0.000 0.202 19 L C 0.843 177.718 176.870 0.007 0.000 1.074 19 L CA 0.745 55.592 54.840 0.011 0.000 0.795 19 L CB 0.226 42.289 42.059 0.006 0.000 0.960 19 L HN 0.525 nan 8.230 nan 0.000 0.458 20 E N 0.891 121.091 120.200 0.001 0.000 2.218 20 E HA 0.159 4.508 4.350 -0.001 0.000 0.263 20 E C -1.088 175.508 176.600 -0.006 0.000 0.879 20 E CA -0.275 56.124 56.400 -0.002 0.000 0.762 20 E CB 1.917 31.614 29.700 -0.005 0.000 1.166 20 E HN 0.186 nan 8.360 nan 0.000 0.415 21 E N 2.007 122.207 120.200 -0.001 0.000 2.366 21 E HA 0.585 4.934 4.350 -0.001 0.000 0.266 21 E C -0.219 176.375 176.600 -0.010 0.000 1.051 21 E CA -0.494 55.904 56.400 -0.003 0.000 0.884 21 E CB 0.975 30.680 29.700 0.008 0.000 1.006 21 E HN 0.461 nan 8.360 nan 0.000 0.417 22 G N 0.634 109.424 108.800 -0.017 0.000 2.660 22 G HA2 0.433 4.393 3.960 -0.001 0.000 0.290 22 G HA3 0.433 4.393 3.960 -0.001 0.000 0.290 22 G C 0.074 174.960 174.900 -0.023 0.000 1.432 22 G CA -0.483 44.605 45.100 -0.020 0.000 0.807 22 G HN 0.554 nan 8.290 nan 0.000 0.485 23 G N -0.837 107.952 108.800 -0.019 0.000 2.985 23 G HA2 0.439 4.399 3.960 -0.001 0.000 0.209 23 G HA3 0.439 4.399 3.960 -0.001 0.000 0.209 23 G C 0.880 175.765 174.900 -0.025 0.000 1.165 23 G CA 0.764 45.854 45.100 -0.016 0.000 0.776 23 G HN 0.956 nan 8.290 nan 0.000 0.541 24 G N -0.279 108.499 108.800 -0.037 0.000 2.539 24 G HA2 0.416 4.375 3.960 -0.001 0.000 0.258 24 G HA3 0.416 4.375 3.960 -0.001 0.000 0.258 24 G C -0.330 174.529 174.900 -0.068 0.000 1.202 24 G CA -0.162 44.911 45.100 -0.045 0.000 0.851 24 G HN 0.047 nan 8.290 nan 0.000 0.556 25 T N 1.735 116.253 114.554 -0.061 0.000 2.743 25 T HA 0.301 4.650 4.350 -0.001 0.000 0.293 25 T C 0.575 175.210 174.700 -0.109 0.000 0.945 25 T CA -0.100 61.955 62.100 -0.075 0.000 1.030 25 T CB 0.741 69.590 68.868 -0.031 0.000 0.912 25 T HN 0.237 nan 8.240 nan 0.000 0.483 26 L N 3.974 125.076 121.223 -0.203 0.000 2.367 26 L HA 0.435 4.774 4.340 -0.001 0.000 0.275 26 L C -0.189 176.620 176.870 -0.102 0.000 1.129 26 L CA -0.344 54.372 54.840 -0.207 0.000 0.839 26 L CB 0.596 42.409 42.059 -0.410 0.000 1.133 26 L HN 0.332 nan 8.230 nan 0.000 0.453 27 V N 2.574 122.450 119.914 -0.062 0.000 2.789 27 V HA 0.499 4.619 4.120 -0.001 0.000 0.311 27 V C -0.716 175.370 176.094 -0.014 0.000 1.073 27 V CA -0.623 61.663 62.300 -0.024 0.000 0.921 27 V CB 2.162 33.974 31.823 -0.018 0.000 1.009 27 V HN 0.888 nan 8.190 nan 0.000 0.426 28 C N 3.395 122.696 119.300 0.003 0.000 2.880 28 C HA 0.552 5.012 4.460 -0.001 0.000 0.320 28 C C 0.830 175.825 174.990 0.010 0.000 1.176 28 C CA -0.352 58.670 59.018 0.006 0.000 1.390 28 C CB 0.363 28.111 27.740 0.014 0.000 1.846 28 C HN 1.196 nan 8.230 nan 0.000 0.478 29 C N 3.675 122.979 119.300 0.007 0.000 4.268 29 C HA -0.074 4.386 4.460 -0.001 0.000 0.299 29 C C 1.658 176.652 174.990 0.006 0.000 1.429 29 C CA 1.810 60.832 59.018 0.007 0.000 2.018 29 C CB -2.494 25.251 27.740 0.009 0.000 1.277 29 C HN 2.437 nan 8.230 nan 0.000 0.767 30 G N -0.437 108.366 108.800 0.004 0.000 2.187 30 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.261 30 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.261 30 G C -0.192 174.712 174.900 0.007 0.000 1.000 30 G CA 1.071 46.173 45.100 0.004 0.000 0.718 30 G HN 0.719 nan 8.290 nan 0.000 0.519 31 E N 0.105 120.312 120.200 0.011 0.000 2.312 31 E HA 0.406 4.755 4.350 -0.001 0.000 0.267 31 E C -0.664 175.950 176.600 0.022 0.000 0.894 31 E CA -0.980 55.429 56.400 0.016 0.000 0.773 31 E CB 0.975 30.685 29.700 0.018 0.000 1.241 31 E HN 0.124 nan 8.360 nan 0.000 0.432 32 D N 1.612 122.029 120.400 0.029 0.000 2.450 32 D HA 0.045 4.684 4.640 -0.001 0.000 0.247 32 D C 0.355 176.700 176.300 0.075 0.000 1.162 32 D CA 0.575 54.603 54.000 0.045 0.000 0.879 32 D CB 0.347 41.178 40.800 0.051 0.000 1.163 32 D HN 0.190 nan 8.370 nan 0.000 0.472 33 M N 1.157 120.819 119.600 0.103 0.000 2.245 33 M HA 0.118 4.597 4.480 -0.001 0.000 0.330 33 M C -0.151 176.312 176.300 0.271 0.000 1.098 33 M CA -0.226 55.182 55.300 0.180 0.000 1.172 33 M CB 0.738 33.463 32.600 0.208 0.000 1.467 33 M HN 0.002 nan 8.290 nan 0.000 0.454 34 V N 2.564 122.580 119.914 0.170 0.000 2.398 34 V HA 0.246 4.365 4.120 -0.001 0.000 0.286 34 V C 0.229 176.192 176.094 -0.218 0.000 1.026 34 V CA -0.946 61.370 62.300 0.026 0.000 0.868 34 V CB 1.308 33.128 31.823 -0.005 0.000 0.982 34 V HN 0.700 nan 8.190 nan 0.000 0.443 35 K N 3.766 123.876 120.400 -0.482 0.000 2.451 35 K HA 0.115 4.434 4.320 -0.001 0.000 0.280 35 K C 0.126 176.486 176.600 -0.400 0.000 1.020 35 K CA -0.320 55.444 56.287 -0.872 0.000 1.008 35 K CB 0.543 32.630 32.500 -0.688 0.000 0.917 35 K HN 0.596 nan 8.250 nan 0.000 0.478 36 Q N 0.000 119.598 119.800 -0.337 0.000 2.315 36 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 36 Q CA 0.000 55.703 55.803 -0.167 0.000 1.022 36 Q CB 0.000 28.671 28.738 -0.111 0.000 1.108 36 Q HN 0.000 nan 8.270 nan 0.000 0.481