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_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 0.000 177.626 177.584 0.070 0.000 1.274 1 A CA 0.000 52.073 52.037 0.060 0.000 0.836 1 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 2 N N 0.945 119.709 118.700 0.106 0.000 2.483 2 N HA 0.422 5.162 4.740 -0.001 0.000 0.269 2 N C -0.104 175.450 175.510 0.073 0.000 1.209 2 N CA -0.480 52.613 53.050 0.071 0.000 0.969 2 N CB 0.737 39.258 38.487 0.057 0.000 1.173 2 N HN 0.785 nan 8.380 nan 0.000 0.475 3 E N 0.117 120.344 120.200 0.046 0.000 2.376 3 E HA 0.145 4.495 4.350 -0.001 0.000 0.266 3 E C 0.750 177.375 176.600 0.041 0.000 1.009 3 E CA 0.509 56.933 56.400 0.040 0.000 0.902 3 E CB 0.043 29.758 29.700 0.025 0.000 0.972 3 E HN 0.768 nan 8.360 nan 0.000 0.439 4 G N 4.200 113.027 108.800 0.045 0.000 2.258 4 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.233 4 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.233 4 G C -0.061 174.864 174.900 0.042 0.000 1.006 4 G CA 0.108 45.230 45.100 0.036 0.000 0.620 4 G HN 0.656 nan 8.290 nan 0.000 0.511 5 D N 0.458 120.899 120.400 0.068 0.000 2.419 5 D HA 0.428 5.068 4.640 -0.001 0.000 0.236 5 D C 0.488 176.833 176.300 0.076 0.000 1.165 5 D CA 0.408 54.441 54.000 0.056 0.000 0.882 5 D CB 1.613 42.497 40.800 0.139 0.000 1.201 5 D HN 0.275 nan 8.370 nan 0.000 0.443 6 V N 2.384 122.265 119.914 -0.054 0.000 2.495 6 V HA 0.299 4.419 4.120 -0.001 0.000 0.298 6 V C -0.808 175.184 176.094 -0.170 0.000 1.031 6 V CA -0.703 61.586 62.300 -0.018 0.000 0.871 6 V CB 1.014 32.817 31.823 -0.033 0.000 0.988 6 V HN 0.369 nan 8.190 nan 0.000 0.432 7 Y N 3.078 123.378 120.300 -0.000 0.000 2.409 7 Y HA 0.625 5.175 4.550 -0.000 0.000 0.343 7 Y C 0.119 176.019 175.900 -0.000 0.000 0.973 7 Y CA -0.643 57.457 58.100 -0.000 0.000 1.064 7 Y CB 2.062 40.522 38.460 -0.000 0.000 1.207 7 Y HN 0.486 nan 8.280 nan 0.000 0.452 8 K N 2.146 122.618 120.400 0.121 0.000 2.371 8 K HA 0.626 4.946 4.320 -0.001 0.000 0.251 8 K C -1.541 175.107 176.600 0.079 0.000 0.934 8 K CA -0.727 55.605 56.287 0.074 0.000 0.798 8 K CB 1.653 34.169 32.500 0.027 0.000 1.204 8 K HN 0.818 nan 8.250 nan 0.000 0.427 9 C N 4.465 123.799 119.300 0.057 0.000 2.255 9 C HA 0.334 4.793 4.460 -0.001 0.000 0.326 9 C C 1.009 176.017 174.990 0.030 0.000 1.258 9 C CA -0.283 58.762 59.018 0.045 0.000 1.676 9 C CB -0.406 27.355 27.740 0.035 0.000 2.314 9 C HN 1.042 nan 8.230 nan 0.000 0.509 10 E N 2.833 123.050 120.200 0.027 0.000 2.333 10 E HA -0.127 4.223 4.350 -0.001 0.000 0.198 10 E C 1.479 178.087 176.600 0.014 0.000 1.007 10 E CA 1.116 57.526 56.400 0.018 0.000 0.845 10 E CB 0.129 29.839 29.700 0.016 0.000 0.766 10 E HN 0.824 nan 8.360 nan 0.000 0.507 11 L N -0.291 120.941 121.223 0.015 0.000 2.270 11 L HA 0.034 4.374 4.340 -0.001 0.000 0.210 11 L C 2.366 179.242 176.870 0.010 0.000 1.104 11 L CA 0.579 55.426 54.840 0.011 0.000 0.804 11 L CB -0.162 41.903 42.059 0.010 0.000 0.937 11 L HN 0.351 nan 8.230 nan 0.000 0.450 12 C N -2.579 116.728 119.300 0.012 0.000 3.785 12 C HA 0.575 5.034 4.460 -0.001 0.000 0.312 12 C C 1.561 176.558 174.990 0.012 0.000 1.566 12 C CA -0.019 59.005 59.018 0.010 0.000 1.837 12 C CB 0.049 27.795 27.740 0.010 0.000 2.826 12 C HN 0.646 nan 8.230 nan 0.000 0.667 13 G N 1.615 110.424 108.800 0.014 0.000 2.168 13 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.257 13 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.257 13 G C -0.091 174.820 174.900 0.017 0.000 0.997 13 G CA 0.844 45.952 45.100 0.014 0.000 0.708 13 G HN 1.009 nan 8.290 nan 0.000 0.520 14 Q N -0.133 119.679 119.800 0.020 0.000 2.304 14 Q HA 0.522 4.862 4.340 -0.001 0.000 0.260 14 Q C -0.130 175.890 176.000 0.033 0.000 0.965 14 Q CA -0.340 55.477 55.803 0.023 0.000 0.898 14 Q CB 0.985 29.735 28.738 0.020 0.000 1.196 14 Q HN 0.250 nan 8.270 nan 0.000 0.402 15 V N 5.088 125.021 119.914 0.032 0.000 2.555 15 V HA 0.604 4.723 4.120 -0.001 0.000 0.302 15 V C -0.424 175.698 176.094 0.047 0.000 1.038 15 V CA -0.652 61.673 62.300 0.043 0.000 0.887 15 V CB 1.645 33.485 31.823 0.028 0.000 0.991 15 V HN 0.697 nan 8.190 nan 0.000 0.434 16 V N 1.306 121.264 119.914 0.073 0.000 3.078 16 V HA 0.732 4.851 4.120 -0.001 0.000 0.311 16 V C -0.822 175.328 176.094 0.094 0.000 1.138 16 V CA -0.979 61.363 62.300 0.069 0.000 1.007 16 V CB 2.116 33.973 31.823 0.057 0.000 1.045 16 V HN 0.825 nan 8.190 nan 0.000 0.432 17 K N 1.777 122.219 120.400 0.070 0.000 2.292 17 K HA 0.677 4.996 4.320 -0.001 0.000 0.257 17 K C -1.263 175.379 176.600 0.069 0.000 0.940 17 K CA -0.698 55.634 56.287 0.075 0.000 0.811 17 K CB 2.232 34.759 32.500 0.045 0.000 1.120 17 K HN 0.730 nan 8.250 nan 0.000 0.428 18 V N 6.861 126.830 119.914 0.091 0.000 2.415 18 V HA 0.026 4.145 4.120 -0.001 0.000 0.267 18 V C 1.375 177.493 176.094 0.041 0.000 1.042 18 V CA 0.150 62.488 62.300 0.063 0.000 1.000 18 V CB 0.564 32.441 31.823 0.089 0.000 1.015 18 V HN 0.827 nan 8.190 nan 0.000 0.478 19 L N 2.744 123.982 121.223 0.025 0.000 2.168 19 L HA 0.250 4.590 4.340 -0.001 0.000 0.203 19 L C 0.878 177.756 176.870 0.014 0.000 1.078 19 L CA 0.871 55.721 54.840 0.018 0.000 0.780 19 L CB 0.158 42.224 42.059 0.012 0.000 0.939 19 L HN 0.542 nan 8.230 nan 0.000 0.451 20 E N 0.685 120.891 120.200 0.009 0.000 2.224 20 E HA 0.190 4.539 4.350 -0.001 0.000 0.265 20 E C -1.124 175.478 176.600 0.004 0.000 0.878 20 E CA -0.303 56.100 56.400 0.006 0.000 0.759 20 E CB 2.183 31.884 29.700 0.001 0.000 1.164 20 E HN 0.074 nan 8.360 nan 0.000 0.414 21 E N 1.317 121.521 120.200 0.007 0.000 2.413 21 E HA 0.365 4.715 4.350 -0.001 0.000 0.263 21 E C -0.289 176.308 176.600 -0.004 0.000 1.015 21 E CA 0.038 56.441 56.400 0.006 0.000 0.916 21 E CB 0.653 30.360 29.700 0.012 0.000 0.947 21 E HN 0.596 nan 8.360 nan 0.000 0.440 22 G N 1.396 110.189 108.800 -0.012 0.000 2.695 22 G HA2 0.447 4.406 3.960 -0.001 0.000 0.290 22 G HA3 0.447 4.406 3.960 -0.001 0.000 0.290 22 G C 0.253 175.140 174.900 -0.022 0.000 1.410 22 G CA -0.322 44.767 45.100 -0.019 0.000 0.844 22 G HN 0.567 nan 8.290 nan 0.000 0.478 23 G N -0.867 107.920 108.800 -0.021 0.000 2.777 23 G HA2 0.415 4.375 3.960 -0.001 0.000 0.211 23 G HA3 0.415 4.375 3.960 -0.001 0.000 0.211 23 G C 0.903 175.785 174.900 -0.029 0.000 1.149 23 G CA 0.784 45.873 45.100 -0.019 0.000 0.785 23 G HN 0.952 nan 8.290 nan 0.000 0.536 24 G N -0.230 108.546 108.800 -0.040 0.000 2.539 24 G HA2 0.419 4.379 3.960 -0.001 0.000 0.258 24 G HA3 0.419 4.379 3.960 -0.001 0.000 0.258 24 G C -0.385 174.470 174.900 -0.075 0.000 1.202 24 G CA -0.142 44.929 45.100 -0.048 0.000 0.851 24 G HN 0.043 nan 8.290 nan 0.000 0.556 25 T N 1.624 116.135 114.554 -0.072 0.000 2.771 25 T HA 0.297 4.647 4.350 -0.001 0.000 0.291 25 T C 0.586 175.211 174.700 -0.125 0.000 0.954 25 T CA -0.132 61.909 62.100 -0.098 0.000 1.045 25 T CB 0.796 69.631 68.868 -0.056 0.000 0.917 25 T HN 0.248 nan 8.240 nan 0.000 0.484 26 L N 3.961 125.053 121.223 -0.217 0.000 2.418 26 L HA 0.370 4.710 4.340 -0.001 0.000 0.274 26 L C -0.126 176.672 176.870 -0.120 0.000 1.135 26 L CA -0.366 54.348 54.840 -0.210 0.000 0.870 26 L CB 0.339 42.170 42.059 -0.379 0.000 1.154 26 L HN 0.323 nan 8.230 nan 0.000 0.462 27 V N 2.785 122.656 119.914 -0.071 0.000 2.769 27 V HA 0.541 4.661 4.120 -0.001 0.000 0.312 27 V C -0.533 175.548 176.094 -0.021 0.000 1.061 27 V CA -0.581 61.699 62.300 -0.034 0.000 0.931 27 V CB 2.182 33.989 31.823 -0.027 0.000 1.010 27 V HN 0.902 nan 8.190 nan 0.000 0.433 28 C N 3.316 122.612 119.300 -0.005 0.000 3.006 28 C HA 0.519 4.979 4.460 -0.001 0.000 0.359 28 C C 0.702 175.695 174.990 0.005 0.000 1.103 28 C CA -0.384 58.635 59.018 0.001 0.000 1.286 28 C CB 0.296 28.041 27.740 0.009 0.000 1.694 28 C HN 1.180 nan 8.230 nan 0.000 0.511 29 C N 3.892 123.194 119.300 0.003 0.000 4.356 29 C HA -0.052 4.407 4.460 -0.001 0.000 0.296 29 C C 1.727 176.719 174.990 0.004 0.000 1.424 29 C CA 1.986 61.007 59.018 0.004 0.000 2.000 29 C CB -2.313 25.432 27.740 0.007 0.000 1.262 29 C HN 2.535 nan 8.230 nan 0.000 0.789 30 G N -0.764 108.036 108.800 0.001 0.000 2.189 30 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.267 30 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.267 30 G C -0.179 174.723 174.900 0.002 0.000 0.975 30 G CA 0.985 46.085 45.100 0.000 0.000 0.644 30 G HN 0.689 nan 8.290 nan 0.000 0.537 31 E N 0.510 120.713 120.200 0.005 0.000 2.244 31 E HA 0.433 4.783 4.350 -0.001 0.000 0.266 31 E C -0.818 175.789 176.600 0.012 0.000 0.914 31 E CA -0.905 55.501 56.400 0.009 0.000 0.794 31 E CB 1.052 30.761 29.700 0.014 0.000 1.210 31 E HN 0.143 nan 8.360 nan 0.000 0.414 32 D N 1.436 121.845 120.400 0.016 0.000 2.458 32 D HA 0.053 4.692 4.640 -0.001 0.000 0.243 32 D C 0.170 176.500 176.300 0.051 0.000 1.146 32 D CA 0.578 54.591 54.000 0.022 0.000 0.877 32 D CB 0.407 41.224 40.800 0.029 0.000 1.176 32 D HN 0.163 nan 8.370 nan 0.000 0.461 33 M N 1.378 121.015 119.600 0.063 0.000 2.243 33 M HA 0.140 4.619 4.480 -0.001 0.000 0.341 33 M C -0.269 176.188 176.300 0.261 0.000 1.130 33 M CA -0.441 54.943 55.300 0.141 0.000 1.162 33 M CB 0.949 33.633 32.600 0.142 0.000 1.497 33 M HN 0.014 nan 8.290 nan 0.000 0.456 34 V N 2.763 122.799 119.914 0.204 0.000 2.465 34 V HA 0.213 4.333 4.120 -0.001 0.000 0.279 34 V C 0.156 176.226 176.094 -0.040 0.000 1.045 34 V CA -0.819 61.551 62.300 0.117 0.000 0.938 34 V CB 1.178 33.022 31.823 0.035 0.000 0.986 34 V HN 0.709 nan 8.190 nan 0.000 0.467 35 K N 4.344 124.603 120.400 -0.236 0.000 2.379 35 K HA 0.159 4.478 4.320 -0.001 0.000 0.284 35 K C 0.179 176.556 176.600 -0.371 0.000 1.044 35 K CA -0.338 55.503 56.287 -0.742 0.000 0.974 35 K CB 0.486 32.672 32.500 -0.524 0.000 0.962 35 K HN 0.641 nan 8.250 nan 0.000 0.474 36 Q N 0.000 119.579 119.800 -0.369 0.000 2.315 36 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 36 Q CA 0.000 55.690 55.803 -0.188 0.000 1.022 36 Q CB 0.000 28.655 28.738 -0.139 0.000 1.108 36 Q HN 0.000 nan 8.270 nan 0.000 0.481