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 2wdj_1_4 DATA FIRST_RESID 36 DATA SEQUENCE VPARIICGCG NVIETYSTKP EIYVEVCSKC H 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 36 V HA 0.000 nan 4.120 nan 0.000 0.244 36 V C 0.000 176.233 176.094 0.232 0.000 1.182 36 V CA 0.000 62.373 62.300 0.121 0.000 1.235 36 V CB 0.000 31.866 31.823 0.071 0.000 1.184 37 P HA 0.570 nan 4.420 nan 0.000 0.271 37 P C -0.538 176.768 177.300 0.010 0.000 1.216 37 P CA 0.434 63.675 63.100 0.235 0.000 0.776 37 P CB 1.467 33.292 31.700 0.208 0.000 0.881 38 A N 4.022 126.755 122.820 -0.146 0.000 2.401 38 A HA 0.693 5.013 4.320 0.000 0.000 0.310 38 A C -0.380 177.129 177.584 -0.126 0.000 1.075 38 A CA -0.906 51.069 52.037 -0.104 0.000 0.746 38 A CB 1.529 20.481 19.000 -0.080 0.000 1.277 38 A HN 0.495 nan 8.150 nan 0.000 0.425 39 R N 0.796 121.257 120.500 -0.066 0.000 2.494 39 R HA 0.588 4.928 4.340 0.000 0.000 0.305 39 R C -1.638 174.650 176.300 -0.020 0.000 0.959 39 R CA -0.587 55.485 56.100 -0.047 0.000 0.864 39 R CB 1.671 31.958 30.300 -0.020 0.000 1.159 39 R HN 0.521 nan 8.270 nan 0.000 0.446 40 I N 3.875 124.434 120.570 -0.018 0.000 2.362 40 I HA 0.236 4.406 4.170 0.000 0.000 0.289 40 I C -0.206 175.926 176.117 0.025 0.000 0.994 40 I CA -0.404 60.901 61.300 0.008 0.000 1.158 40 I CB 1.525 39.520 38.000 -0.007 0.000 1.315 40 I HN 0.472 nan 8.210 nan 0.000 0.451 41 I N 6.112 126.722 120.570 0.066 0.000 2.395 41 I HA 0.205 4.375 4.170 0.000 0.000 0.282 41 I C 0.082 176.211 176.117 0.022 0.000 1.107 41 I CA -0.267 61.065 61.300 0.053 0.000 1.210 41 I CB 0.016 38.080 38.000 0.108 0.000 1.456 41 I HN 0.552 nan 8.210 nan 0.000 0.504 42 C N 2.797 122.098 119.300 0.001 0.000 2.705 42 C HA 0.337 4.797 4.460 0.000 0.000 0.365 42 C C 2.154 177.122 174.990 -0.036 0.000 1.353 42 C CA -0.264 58.748 59.018 -0.009 0.000 2.339 42 C CB 0.485 28.220 27.740 -0.008 0.000 2.576 42 C HN 0.894 nan 8.230 nan 0.000 0.716 43 G N -0.364 108.416 108.800 -0.032 0.000 2.453 43 G HA2 -0.065 3.895 3.960 0.000 0.000 0.215 43 G HA3 -0.065 3.895 3.960 0.000 0.000 0.215 43 G C 0.800 175.679 174.900 -0.034 0.000 1.147 43 G CA 0.965 46.039 45.100 -0.044 0.000 0.802 43 G HN 0.986 nan 8.290 nan 0.000 0.535 44 C N 0.154 119.439 119.300 -0.024 0.000 2.687 44 C HA 0.714 5.174 4.460 0.000 0.000 0.490 44 C C 1.941 176.919 174.990 -0.019 0.000 1.265 44 C CA -0.727 58.279 59.018 -0.019 0.000 1.569 44 C CB -1.223 26.509 27.740 -0.014 0.000 2.080 44 C HN 0.887 nan 8.230 nan 0.000 0.618 45 G N 2.117 110.902 108.800 -0.025 0.000 4.862 45 G HA2 -0.450 3.510 3.960 0.000 0.000 0.344 45 G HA3 -0.450 3.510 3.960 0.000 0.000 0.344 45 G C 0.365 175.254 174.900 -0.019 0.000 1.365 45 G CA 0.862 45.948 45.100 -0.023 0.000 1.066 45 G HN 1.100 nan 8.290 nan 0.000 0.808 46 N N 0.014 118.706 118.700 -0.015 0.000 1.558 46 N HA 0.040 4.780 4.740 0.000 0.000 0.381 46 N C -0.628 174.875 175.510 -0.012 0.000 1.192 46 N CA 0.801 53.843 53.050 -0.012 0.000 0.765 46 N CB 0.071 38.552 38.487 -0.011 0.000 0.969 46 N HN 0.635 nan 8.380 nan 0.000 0.536 47 V N 5.436 125.342 119.914 -0.013 0.000 2.439 47 V HA 0.296 4.416 4.120 0.000 0.000 0.277 47 V C -0.400 175.679 176.094 -0.024 0.000 1.008 47 V CA -0.647 61.644 62.300 -0.015 0.000 0.846 47 V CB 0.919 32.735 31.823 -0.012 0.000 1.031 47 V HN 0.443 nan 8.190 nan 0.000 0.441 48 I N 2.881 123.434 120.570 -0.029 0.000 2.472 48 I HA 0.436 4.606 4.170 0.000 0.000 0.290 48 I C 0.424 176.494 176.117 -0.077 0.000 1.016 48 I CA -0.047 61.226 61.300 -0.045 0.000 1.348 48 I CB 0.783 38.759 38.000 -0.041 0.000 1.417 48 I HN 0.552 nan 8.210 nan 0.000 0.521 49 E N 4.210 124.344 120.200 -0.110 0.000 2.149 49 E HA 0.424 4.774 4.350 0.000 0.000 0.255 49 E C -0.708 175.681 176.600 -0.352 0.000 0.888 49 E CA -0.334 55.952 56.400 -0.191 0.000 0.742 49 E CB 0.815 30.425 29.700 -0.149 0.000 1.164 49 E HN 0.860 nan 8.360 nan 0.000 0.422 50 T N 0.244 114.539 114.554 -0.432 0.000 2.644 50 T HA 0.525 4.875 4.350 0.000 0.000 0.253 50 T C -0.686 173.440 174.700 -0.956 0.000 0.910 50 T CA -0.575 61.156 62.100 -0.615 0.000 1.066 50 T CB 0.558 69.308 68.868 -0.197 0.000 1.484 50 T HN 0.242 nan 8.240 nan 0.000 0.560 51 Y N -0.389 119.913 120.300 0.004 0.000 2.524 51 Y HA 0.700 5.250 4.550 0.000 0.000 0.347 51 Y C 0.861 176.761 175.900 0.001 0.000 1.005 51 Y CA -0.347 57.755 58.100 0.002 0.000 1.025 51 Y CB 2.586 41.047 38.460 0.002 0.000 1.275 51 Y HN 1.091 nan 8.280 nan 0.000 0.460 52 S N -0.409 115.368 115.700 0.130 0.000 6.501 52 S HA 0.448 4.918 4.470 0.000 0.000 0.105 52 S C -0.441 174.190 174.600 0.052 0.000 1.425 52 S CA 0.184 58.428 58.200 0.073 0.000 1.039 52 S CB 0.757 63.979 63.200 0.037 0.000 1.696 52 S HN 1.022 nan 8.310 nan 0.000 0.586 53 T N 0.846 115.418 114.554 0.029 0.000 2.942 53 T HA 0.637 4.987 4.350 0.000 0.000 0.327 53 T C -1.712 172.990 174.700 0.004 0.000 1.360 53 T CA -0.312 61.799 62.100 0.018 0.000 1.055 53 T CB 1.577 70.451 68.868 0.011 0.000 1.261 53 T HN 1.511 nan 8.240 nan 0.000 0.485 54 K N -0.392 120.007 120.400 -0.001 0.000 5.167 54 K HA -0.164 4.156 4.320 0.000 0.000 0.510 54 K C -2.464 174.124 176.600 -0.020 0.000 1.254 54 K CA 0.213 56.492 56.287 -0.014 0.000 1.209 54 K CB -1.421 31.063 32.500 -0.025 0.000 1.889 54 K HN 0.417 nan 8.250 nan 0.000 0.302 55 P HA -0.125 nan 4.420 nan 0.000 0.231 55 P C -0.363 176.922 177.300 -0.025 0.000 1.158 55 P CA 0.785 63.873 63.100 -0.021 0.000 0.763 55 P CB 0.242 31.934 31.700 -0.013 0.000 0.805 56 E N 1.089 121.261 120.200 -0.045 0.000 1.944 56 E HA 0.082 4.432 4.350 0.000 0.000 0.272 56 E C -0.324 176.220 176.600 -0.093 0.000 1.195 56 E CA 0.236 56.586 56.400 -0.083 0.000 0.926 56 E CB -0.033 29.584 29.700 -0.138 0.000 1.051 56 E HN 0.129 nan 8.360 nan 0.000 0.404 57 I N 5.144 125.702 120.570 -0.020 0.000 2.537 57 I HA 0.166 4.336 4.170 0.000 0.000 0.276 57 I C -0.156 176.058 176.117 0.162 0.000 1.063 57 I CA -0.640 60.674 61.300 0.022 0.000 1.144 57 I CB 0.084 38.093 38.000 0.017 0.000 1.252 57 I HN 0.289 nan 8.210 nan 0.000 0.480 58 Y N 4.059 124.352 120.300 -0.011 0.000 2.335 58 Y HA 0.414 4.964 4.550 0.000 0.000 0.331 58 Y C 0.464 176.358 175.900 -0.010 0.000 1.094 58 Y CA -0.769 57.325 58.100 -0.010 0.000 1.253 58 Y CB 1.925 40.380 38.460 -0.008 0.000 1.203 58 Y HN 0.144 nan 8.280 nan 0.000 0.508 59 V N 3.828 123.818 119.914 0.126 0.000 2.488 59 V HA 0.098 4.218 4.120 0.000 0.000 0.293 59 V C -0.692 175.418 176.094 0.027 0.000 1.027 59 V CA -0.998 61.340 62.300 0.063 0.000 0.862 59 V CB 1.548 33.395 31.823 0.039 0.000 1.008 59 V HN 0.675 nan 8.190 nan 0.000 0.428 60 E N 3.598 123.813 120.200 0.026 0.000 2.053 60 E HA 0.387 4.737 4.350 0.000 0.000 0.297 60 E C -0.280 176.321 176.600 0.002 0.000 1.173 60 E CA 0.383 56.787 56.400 0.006 0.000 1.219 60 E CB -0.119 29.588 29.700 0.011 0.000 1.103 60 E HN 0.510 nan 8.360 nan 0.000 0.476 61 V N 0.918 120.830 119.914 -0.004 0.000 3.346 61 V HA -0.268 3.852 4.120 0.000 0.000 0.477 61 V C 1.099 177.193 176.094 0.000 0.000 0.682 61 V CA 0.270 62.567 62.300 -0.005 0.000 2.016 61 V CB -2.001 29.820 31.823 -0.005 0.000 2.468 61 V HN 0.835 nan 8.190 nan 0.000 0.500 62 C N 2.999 122.298 119.300 -0.001 0.000 2.388 62 C HA 0.705 5.165 4.460 0.000 0.000 0.121 62 C C 1.770 176.759 174.990 -0.001 0.000 2.876 62 C CA 0.541 59.559 59.018 0.000 0.000 1.770 62 C CB 0.331 28.070 27.740 -0.002 0.000 2.242 62 C HN 1.892 nan 8.230 nan 0.000 0.232 63 S N 0.409 116.107 115.700 -0.002 0.000 3.681 63 S HA 0.476 4.946 4.470 0.000 0.000 0.203 63 S C -0.401 174.198 174.600 -0.003 0.000 1.408 63 S CA -0.356 57.843 58.200 -0.002 0.000 0.942 63 S CB -1.025 62.174 63.200 -0.001 0.000 1.437 63 S HN 0.723 nan 8.310 nan 0.000 0.482 64 K N 1.137 121.535 120.400 -0.004 0.000 3.439 64 K HA 0.305 4.625 4.320 0.000 0.000 0.170 64 K C -1.341 175.256 176.600 -0.004 0.000 1.035 64 K CA -0.252 56.032 56.287 -0.004 0.000 0.794 64 K CB 0.544 33.040 32.500 -0.006 0.000 0.795 64 K HN 0.574 nan 8.250 nan 0.000 0.519 65 C N 0.017 119.315 119.300 -0.003 0.000 3.337 65 C HA 0.330 4.790 4.460 0.000 0.000 0.328 65 C C -0.038 174.950 174.990 -0.002 0.000 2.383 65 C CA -0.417 58.599 59.018 -0.003 0.000 1.308 65 C CB -0.567 27.171 27.740 -0.004 0.000 2.334 65 C HN 0.827 nan 8.230 nan 0.000 0.558 66 H N 0.000 119.069 119.070 -0.002 0.000 2.539 66 H HA 0.000 4.556 4.556 0.000 0.000 0.296 66 H CA 0.000 nan 56.048 nan 0.000 1.023 66 H CB 0.000 nan 29.762 nan 0.000 1.292 66 H HN 0.000 nan 8.280 nan 0.000 0.496