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 1dhg_1_A 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 0.000 177.617 177.584 0.055 0.000 1.274 1 A CA 0.000 52.061 52.037 0.041 0.000 0.836 1 A CB 0.000 18.948 19.000 -0.086 0.000 0.831 2 N N 1.017 119.776 118.700 0.099 0.000 2.493 2 N HA 0.241 4.981 4.740 0.001 0.000 0.275 2 N C -0.214 175.339 175.510 0.071 0.000 1.186 2 N CA -0.340 52.751 53.050 0.068 0.000 0.978 2 N CB 1.292 39.813 38.487 0.057 0.000 1.184 2 N HN 0.846 nan 8.380 nan 0.000 0.487 3 E N -0.274 119.953 120.200 0.045 0.000 2.415 3 E HA 0.151 4.502 4.350 0.001 0.000 0.263 3 E C 0.796 177.422 176.600 0.043 0.000 0.995 3 E CA 0.531 56.955 56.400 0.039 0.000 0.915 3 E CB 0.081 29.795 29.700 0.024 0.000 0.951 3 E HN 0.767 nan 8.360 nan 0.000 0.449 4 G N 4.158 112.986 108.800 0.047 0.000 2.258 4 G HA2 -0.236 3.724 3.960 0.001 0.000 0.233 4 G HA3 -0.236 3.724 3.960 0.001 0.000 0.233 4 G C -0.094 174.837 174.900 0.052 0.000 1.006 4 G CA 0.100 45.225 45.100 0.041 0.000 0.620 4 G HN 0.658 nan 8.290 nan 0.000 0.511 5 D N 0.546 120.997 120.400 0.085 0.000 2.423 5 D HA 0.430 5.070 4.640 0.001 0.000 0.238 5 D C 0.528 176.902 176.300 0.122 0.000 1.142 5 D CA 0.368 54.422 54.000 0.091 0.000 0.884 5 D CB 1.659 42.574 40.800 0.192 0.000 1.199 5 D HN 0.266 nan 8.370 nan 0.000 0.438 6 V N 2.499 122.410 119.914 -0.006 0.000 2.459 6 V HA 0.294 4.415 4.120 0.001 0.000 0.295 6 V C -0.756 175.271 176.094 -0.112 0.000 1.029 6 V CA -0.693 61.619 62.300 0.021 0.000 0.874 6 V CB 0.897 32.707 31.823 -0.022 0.000 0.985 6 V HN 0.357 nan 8.190 nan 0.000 0.438 7 Y N 2.929 123.229 120.300 -0.000 0.000 2.446 7 Y HA 0.640 5.190 4.550 -0.000 0.000 0.345 7 Y C 0.097 175.997 175.900 -0.000 0.000 0.984 7 Y CA -0.818 57.282 58.100 -0.000 0.000 1.058 7 Y CB 2.070 40.530 38.460 -0.000 0.000 1.220 7 Y HN 0.517 nan 8.280 nan 0.000 0.455 8 K N 1.836 122.302 120.400 0.109 0.000 2.316 8 K HA 0.645 4.966 4.320 0.001 0.000 0.251 8 K C -1.487 175.157 176.600 0.072 0.000 0.934 8 K CA -0.719 55.608 56.287 0.068 0.000 0.802 8 K CB 1.541 34.053 32.500 0.021 0.000 1.171 8 K HN 0.819 nan 8.250 nan 0.000 0.426 9 C N 4.688 124.021 119.300 0.054 0.000 2.239 9 C HA 0.328 4.788 4.460 0.001 0.000 0.325 9 C C 0.962 175.969 174.990 0.028 0.000 1.231 9 C CA -0.314 58.731 59.018 0.044 0.000 1.652 9 C CB -0.488 27.273 27.740 0.035 0.000 2.284 9 C HN 1.034 nan 8.230 nan 0.000 0.499 10 E N 2.831 123.046 120.200 0.025 0.000 2.338 10 E HA -0.120 4.230 4.350 0.001 0.000 0.197 10 E C 1.446 178.054 176.600 0.013 0.000 1.007 10 E CA 1.004 57.414 56.400 0.016 0.000 0.849 10 E CB 0.162 29.871 29.700 0.014 0.000 0.774 10 E HN 0.825 nan 8.360 nan 0.000 0.506 11 L N -0.241 120.991 121.223 0.014 0.000 2.270 11 L HA -0.008 4.332 4.340 0.001 0.000 0.210 11 L C 2.337 179.213 176.870 0.010 0.000 1.104 11 L CA 0.589 55.435 54.840 0.011 0.000 0.804 11 L CB 0.083 42.148 42.059 0.011 0.000 0.937 11 L HN 0.349 nan 8.230 nan 0.000 0.450 12 C N -3.062 116.245 119.300 0.012 0.000 3.785 12 C HA 0.563 5.024 4.460 0.001 0.000 0.312 12 C C 1.560 176.557 174.990 0.011 0.000 1.566 12 C CA -0.082 58.942 59.018 0.010 0.000 1.837 12 C CB 0.016 27.762 27.740 0.010 0.000 2.826 12 C HN 0.627 nan 8.230 nan 0.000 0.667 13 G N 1.600 110.408 108.800 0.013 0.000 2.168 13 G HA2 -0.315 3.645 3.960 0.001 0.000 0.257 13 G HA3 -0.315 3.645 3.960 0.001 0.000 0.257 13 G C -0.059 174.851 174.900 0.017 0.000 0.997 13 G CA 0.843 45.951 45.100 0.014 0.000 0.708 13 G HN 1.034 nan 8.290 nan 0.000 0.520 14 Q N 0.004 119.816 119.800 0.020 0.000 2.313 14 Q HA 0.491 4.831 4.340 0.001 0.000 0.266 14 Q C -0.104 175.916 176.000 0.032 0.000 0.989 14 Q CA -0.243 55.574 55.803 0.022 0.000 0.890 14 Q CB 0.870 29.620 28.738 0.020 0.000 1.200 14 Q HN 0.274 nan 8.270 nan 0.000 0.396 15 V N 5.382 125.316 119.914 0.032 0.000 2.555 15 V HA 0.601 4.721 4.120 0.001 0.000 0.302 15 V C -0.372 175.751 176.094 0.048 0.000 1.038 15 V CA -0.666 61.659 62.300 0.043 0.000 0.887 15 V CB 1.538 33.378 31.823 0.029 0.000 0.991 15 V HN 0.698 nan 8.190 nan 0.000 0.434 16 V N 1.616 121.574 119.914 0.073 0.000 2.962 16 V HA 0.750 4.870 4.120 0.001 0.000 0.313 16 V C -0.836 175.315 176.094 0.094 0.000 1.099 16 V CA -0.971 61.370 62.300 0.067 0.000 0.971 16 V CB 2.068 33.922 31.823 0.052 0.000 1.028 16 V HN 0.859 nan 8.190 nan 0.000 0.430 17 K N 2.176 122.618 120.400 0.069 0.000 2.292 17 K HA 0.703 5.024 4.320 0.001 0.000 0.257 17 K C -1.270 175.369 176.600 0.064 0.000 0.940 17 K CA -0.727 55.605 56.287 0.075 0.000 0.811 17 K CB 2.210 34.738 32.500 0.047 0.000 1.120 17 K HN 0.746 nan 8.250 nan 0.000 0.428 18 V N 6.907 126.871 119.914 0.084 0.000 2.439 18 V HA 0.033 4.154 4.120 0.001 0.000 0.271 18 V C 1.267 177.381 176.094 0.034 0.000 1.040 18 V CA 0.069 62.398 62.300 0.049 0.000 1.002 18 V CB 0.611 32.470 31.823 0.061 0.000 1.000 18 V HN 0.831 nan 8.190 nan 0.000 0.477 19 L N 2.672 123.906 121.223 0.018 0.000 2.168 19 L HA 0.264 4.604 4.340 0.001 0.000 0.203 19 L C 0.792 177.668 176.870 0.010 0.000 1.078 19 L CA 0.803 55.652 54.840 0.014 0.000 0.780 19 L CB 0.106 42.170 42.059 0.009 0.000 0.939 19 L HN 0.529 nan 8.230 nan 0.000 0.451 20 E N 0.891 121.093 120.200 0.004 0.000 2.191 20 E HA 0.186 4.536 4.350 0.001 0.000 0.263 20 E C -1.036 175.563 176.600 -0.003 0.000 0.881 20 E CA -0.276 56.124 56.400 0.001 0.000 0.757 20 E CB 2.087 31.785 29.700 -0.003 0.000 1.147 20 E HN 0.088 nan 8.360 nan 0.000 0.414 21 E N 1.561 121.762 120.200 0.001 0.000 2.413 21 E HA 0.352 4.703 4.350 0.001 0.000 0.263 21 E C -0.347 176.247 176.600 -0.010 0.000 1.015 21 E CA 0.013 56.413 56.400 -0.000 0.000 0.916 21 E CB 0.671 30.376 29.700 0.007 0.000 0.947 21 E HN 0.596 nan 8.360 nan 0.000 0.440 22 G N 1.411 110.199 108.800 -0.019 0.000 2.695 22 G HA2 0.439 4.400 3.960 0.001 0.000 0.290 22 G HA3 0.439 4.400 3.960 0.001 0.000 0.290 22 G C 0.247 175.131 174.900 -0.027 0.000 1.410 22 G CA -0.265 44.821 45.100 -0.025 0.000 0.844 22 G HN 0.541 nan 8.290 nan 0.000 0.478 23 G N -0.861 107.925 108.800 -0.024 0.000 2.777 23 G HA2 0.416 4.376 3.960 0.001 0.000 0.211 23 G HA3 0.416 4.376 3.960 0.001 0.000 0.211 23 G C 0.896 175.778 174.900 -0.030 0.000 1.149 23 G CA 0.783 45.870 45.100 -0.021 0.000 0.785 23 G HN 0.948 nan 8.290 nan 0.000 0.536 24 G N -0.243 108.532 108.800 -0.041 0.000 2.539 24 G HA2 0.424 4.385 3.960 0.001 0.000 0.258 24 G HA3 0.424 4.385 3.960 0.001 0.000 0.258 24 G C -0.384 174.472 174.900 -0.073 0.000 1.202 24 G CA -0.158 44.913 45.100 -0.048 0.000 0.851 24 G HN 0.046 nan 8.290 nan 0.000 0.556 25 T N 1.677 116.191 114.554 -0.067 0.000 2.771 25 T HA 0.295 4.645 4.350 0.001 0.000 0.291 25 T C 0.603 175.235 174.700 -0.112 0.000 0.954 25 T CA -0.181 61.867 62.100 -0.087 0.000 1.045 25 T CB 0.840 69.681 68.868 -0.044 0.000 0.917 25 T HN 0.237 nan 8.240 nan 0.000 0.484 26 L N 3.936 125.042 121.223 -0.195 0.000 2.418 26 L HA 0.353 4.694 4.340 0.001 0.000 0.274 26 L C -0.148 176.666 176.870 -0.094 0.000 1.135 26 L CA -0.383 54.344 54.840 -0.188 0.000 0.870 26 L CB 0.331 42.179 42.059 -0.352 0.000 1.154 26 L HN 0.330 nan 8.230 nan 0.000 0.462 27 V N 2.902 122.782 119.914 -0.057 0.000 2.769 27 V HA 0.533 4.653 4.120 0.001 0.000 0.312 27 V C -0.484 175.602 176.094 -0.014 0.000 1.061 27 V CA -0.580 61.706 62.300 -0.023 0.000 0.931 27 V CB 2.283 34.094 31.823 -0.019 0.000 1.010 27 V HN 0.911 nan 8.190 nan 0.000 0.433 28 C N 3.252 122.552 119.300 0.001 0.000 3.006 28 C HA 0.514 4.974 4.460 0.001 0.000 0.359 28 C C 0.668 175.663 174.990 0.008 0.000 1.103 28 C CA -0.401 58.620 59.018 0.005 0.000 1.286 28 C CB 0.218 27.965 27.740 0.012 0.000 1.694 28 C HN 1.186 nan 8.230 nan 0.000 0.511 29 C N 4.008 123.311 119.300 0.006 0.000 4.268 29 C HA -0.048 4.413 4.460 0.001 0.000 0.299 29 C C 1.745 176.739 174.990 0.005 0.000 1.429 29 C CA 2.001 61.023 59.018 0.006 0.000 2.018 29 C CB -2.321 25.424 27.740 0.008 0.000 1.277 29 C HN 2.564 nan 8.230 nan 0.000 0.767 30 G N -0.707 108.095 108.800 0.003 0.000 2.189 30 G HA2 -0.244 3.717 3.960 0.001 0.000 0.267 30 G HA3 -0.244 3.717 3.960 0.001 0.000 0.267 30 G C -0.186 174.717 174.900 0.005 0.000 0.975 30 G CA 1.011 46.112 45.100 0.002 0.000 0.644 30 G HN 0.697 nan 8.290 nan 0.000 0.537 31 E N 0.774 120.979 120.200 0.008 0.000 2.244 31 E HA 0.407 4.757 4.350 0.001 0.000 0.266 31 E C -0.719 175.892 176.600 0.017 0.000 0.914 31 E CA -0.890 55.517 56.400 0.013 0.000 0.794 31 E CB 1.028 30.737 29.700 0.015 0.000 1.210 31 E HN 0.187 nan 8.360 nan 0.000 0.414 32 D N 1.780 122.193 120.400 0.022 0.000 2.458 32 D HA 0.050 4.690 4.640 0.001 0.000 0.243 32 D C 0.392 176.729 176.300 0.061 0.000 1.146 32 D CA 0.554 54.573 54.000 0.032 0.000 0.877 32 D CB 0.490 41.312 40.800 0.038 0.000 1.176 32 D HN 0.208 nan 8.370 nan 0.000 0.461 33 M N 1.226 120.876 119.600 0.083 0.000 2.243 33 M HA 0.117 4.597 4.480 0.001 0.000 0.341 33 M C -0.113 176.340 176.300 0.255 0.000 1.130 33 M CA -0.438 54.955 55.300 0.155 0.000 1.162 33 M CB 0.976 33.682 32.600 0.176 0.000 1.497 33 M HN 0.003 nan 8.290 nan 0.000 0.456 34 V N 2.735 122.752 119.914 0.172 0.000 2.465 34 V HA 0.213 4.334 4.120 0.001 0.000 0.279 34 V C 0.187 176.215 176.094 -0.110 0.000 1.045 34 V CA -0.800 61.544 62.300 0.074 0.000 0.938 34 V CB 1.176 33.006 31.823 0.012 0.000 0.986 34 V HN 0.712 nan 8.190 nan 0.000 0.467 35 K N 4.174 124.386 120.400 -0.314 0.000 2.368 35 K HA 0.183 4.503 4.320 0.001 0.000 0.282 35 K C 0.061 176.427 176.600 -0.391 0.000 1.035 35 K CA -0.404 55.403 56.287 -0.799 0.000 0.973 35 K CB 0.515 32.652 32.500 -0.605 0.000 0.957 35 K HN 0.634 nan 8.250 nan 0.000 0.474 36 Q N 0.000 119.579 119.800 -0.368 0.000 2.315 36 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 36 Q CA 0.000 55.691 55.803 -0.187 0.000 1.022 36 Q CB 0.000 28.660 28.738 -0.131 0.000 1.108 36 Q HN 0.000 nan 8.270 nan 0.000 0.481