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 2wdi_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 0.000 176.234 176.094 0.234 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 0.072 0.000 1.184 37 P HA 0.572 nan 4.420 nan 0.000 0.271 37 P C -0.539 176.770 177.300 0.014 0.000 1.216 37 P CA 0.436 63.681 63.100 0.242 0.000 0.776 37 P CB 1.464 33.291 31.700 0.212 0.000 0.881 38 A N 3.996 126.730 122.820 -0.143 0.000 2.413 38 A HA 0.702 5.022 4.320 0.000 0.000 0.307 38 A C -0.394 177.116 177.584 -0.124 0.000 1.087 38 A CA -0.907 51.069 52.037 -0.102 0.000 0.750 38 A CB 1.539 20.491 19.000 -0.079 0.000 1.296 38 A HN 0.497 nan 8.150 nan 0.000 0.423 39 R N 0.729 121.190 120.500 -0.065 0.000 2.494 39 R HA 0.590 4.930 4.340 0.000 0.000 0.305 39 R C -1.652 174.636 176.300 -0.020 0.000 0.959 39 R CA -0.587 55.485 56.100 -0.046 0.000 0.864 39 R CB 1.688 31.976 30.300 -0.020 0.000 1.159 39 R HN 0.519 nan 8.270 nan 0.000 0.446 40 I N 3.843 124.402 120.570 -0.018 0.000 2.362 40 I HA 0.237 4.407 4.170 0.000 0.000 0.289 40 I C -0.209 175.923 176.117 0.026 0.000 0.994 40 I CA -0.405 60.900 61.300 0.008 0.000 1.158 40 I CB 1.523 39.519 38.000 -0.007 0.000 1.315 40 I HN 0.472 nan 8.210 nan 0.000 0.451 41 I N 6.128 126.739 120.570 0.068 0.000 2.395 41 I HA 0.205 4.375 4.170 0.000 0.000 0.282 41 I C 0.079 176.210 176.117 0.024 0.000 1.107 41 I CA -0.261 61.071 61.300 0.054 0.000 1.210 41 I CB 0.031 38.097 38.000 0.110 0.000 1.456 41 I HN 0.553 nan 8.210 nan 0.000 0.504 42 C N 2.851 122.153 119.300 0.003 0.000 2.705 42 C HA 0.337 4.797 4.460 0.000 0.000 0.365 42 C C 2.154 177.123 174.990 -0.034 0.000 1.353 42 C CA -0.271 58.742 59.018 -0.008 0.000 2.339 42 C CB 0.482 28.218 27.740 -0.007 0.000 2.576 42 C HN 0.895 nan 8.230 nan 0.000 0.716 43 G N -0.360 108.421 108.800 -0.031 0.000 2.453 43 G HA2 -0.066 3.894 3.960 0.000 0.000 0.215 43 G HA3 -0.066 3.894 3.960 0.000 0.000 0.215 43 G C 0.798 175.678 174.900 -0.034 0.000 1.147 43 G CA 0.968 46.042 45.100 -0.043 0.000 0.802 43 G HN 0.986 nan 8.290 nan 0.000 0.535 44 C N 0.164 119.450 119.300 -0.023 0.000 2.687 44 C HA 0.715 5.175 4.460 0.000 0.000 0.490 44 C C 1.933 176.912 174.990 -0.019 0.000 1.265 44 C CA -0.736 58.270 59.018 -0.019 0.000 1.569 44 C CB -1.233 26.499 27.740 -0.013 0.000 2.080 44 C HN 0.892 nan 8.230 nan 0.000 0.618 45 G N 2.117 110.903 108.800 -0.024 0.000 4.862 45 G HA2 -0.447 3.513 3.960 0.000 0.000 0.344 45 G HA3 -0.447 3.513 3.960 0.000 0.000 0.344 45 G C 0.360 175.249 174.900 -0.019 0.000 1.365 45 G CA 0.846 45.933 45.100 -0.022 0.000 1.066 45 G HN 1.100 nan 8.290 nan 0.000 0.808 46 N N 0.013 118.704 118.700 -0.014 0.000 1.558 46 N HA 0.039 4.779 4.740 0.000 0.000 0.381 46 N C -0.622 174.880 175.510 -0.012 0.000 1.192 46 N CA 0.805 53.848 53.050 -0.012 0.000 0.765 46 N CB 0.070 38.551 38.487 -0.010 0.000 0.969 46 N HN 0.646 nan 8.380 nan 0.000 0.536 47 V N 5.444 125.350 119.914 -0.013 0.000 2.439 47 V HA 0.297 4.417 4.120 0.000 0.000 0.277 47 V C -0.396 175.684 176.094 -0.024 0.000 1.008 47 V CA -0.645 61.646 62.300 -0.015 0.000 0.846 47 V CB 0.911 32.727 31.823 -0.012 0.000 1.031 47 V HN 0.442 nan 8.190 nan 0.000 0.441 48 I N 2.863 123.415 120.570 -0.030 0.000 2.472 48 I HA 0.434 4.604 4.170 0.000 0.000 0.290 48 I C 0.427 176.498 176.117 -0.077 0.000 1.016 48 I CA -0.042 61.230 61.300 -0.046 0.000 1.348 48 I CB 0.794 38.770 38.000 -0.041 0.000 1.417 48 I HN 0.551 nan 8.210 nan 0.000 0.521 49 E N 4.246 124.379 120.200 -0.110 0.000 2.149 49 E HA 0.420 4.770 4.350 0.000 0.000 0.255 49 E C -0.692 175.696 176.600 -0.353 0.000 0.888 49 E CA -0.332 55.954 56.400 -0.191 0.000 0.742 49 E CB 0.808 30.418 29.700 -0.149 0.000 1.164 49 E HN 0.860 nan 8.360 nan 0.000 0.422 50 T N 0.247 114.542 114.554 -0.431 0.000 2.644 50 T HA 0.526 4.876 4.350 0.000 0.000 0.253 50 T C -0.683 173.454 174.700 -0.939 0.000 0.910 50 T CA -0.570 61.160 62.100 -0.616 0.000 1.066 50 T CB 0.570 69.318 68.868 -0.200 0.000 1.484 50 T HN 0.241 nan 8.240 nan 0.000 0.560 51 Y N -0.424 119.878 120.300 0.004 0.000 2.524 51 Y HA 0.700 5.250 4.550 0.000 0.000 0.347 51 Y C 0.869 176.770 175.900 0.001 0.000 1.005 51 Y CA -0.323 57.778 58.100 0.002 0.000 1.025 51 Y CB 2.590 41.051 38.460 0.002 0.000 1.275 51 Y HN 1.094 nan 8.280 nan 0.000 0.460 52 S N -0.459 115.319 115.700 0.131 0.000 6.644 52 S HA 0.431 4.901 4.470 0.000 0.000 0.093 52 S C -0.453 174.179 174.600 0.053 0.000 1.396 52 S CA 0.178 58.423 58.200 0.074 0.000 1.109 52 S CB 0.729 63.952 63.200 0.038 0.000 1.676 52 S HN 1.014 nan 8.310 nan 0.000 0.577 53 T N 0.889 115.461 114.554 0.030 0.000 2.942 53 T HA 0.642 4.992 4.350 0.000 0.000 0.327 53 T C -1.695 173.007 174.700 0.004 0.000 1.360 53 T CA -0.308 61.803 62.100 0.018 0.000 1.055 53 T CB 1.598 70.473 68.868 0.011 0.000 1.261 53 T HN 1.508 nan 8.240 nan 0.000 0.485 54 K N -0.379 120.021 120.400 -0.000 0.000 5.135 54 K HA -0.164 4.156 4.320 0.000 0.000 0.556 54 K C -2.467 174.122 176.600 -0.019 0.000 1.469 54 K CA 0.203 56.482 56.287 -0.013 0.000 1.255 54 K CB -1.423 31.062 32.500 -0.025 0.000 1.862 54 K HN 0.414 nan 8.250 nan 0.000 0.289 55 P HA -0.129 nan 4.420 nan 0.000 0.231 55 P C -0.352 176.933 177.300 -0.025 0.000 1.158 55 P CA 0.804 63.892 63.100 -0.020 0.000 0.763 55 P CB 0.239 31.931 31.700 -0.012 0.000 0.805 56 E N 1.071 121.243 120.200 -0.046 0.000 1.944 56 E HA 0.079 4.429 4.350 0.000 0.000 0.272 56 E C -0.319 176.225 176.600 -0.095 0.000 1.195 56 E CA 0.257 56.607 56.400 -0.084 0.000 0.926 56 E CB -0.035 29.582 29.700 -0.138 0.000 1.051 56 E HN 0.131 nan 8.360 nan 0.000 0.404 57 I N 5.188 125.745 120.570 -0.023 0.000 2.563 57 I HA 0.169 4.339 4.170 0.000 0.000 0.276 57 I C -0.166 176.045 176.117 0.158 0.000 1.074 57 I CA -0.633 60.678 61.300 0.019 0.000 1.124 57 I CB 0.110 38.119 38.000 0.015 0.000 1.225 57 I HN 0.292 nan 8.210 nan 0.000 0.482 58 Y N 4.095 124.388 120.300 -0.011 0.000 2.319 58 Y HA 0.426 4.976 4.550 -0.000 0.000 0.328 58 Y C 0.459 176.353 175.900 -0.010 0.000 1.133 58 Y CA -0.794 57.300 58.100 -0.010 0.000 1.265 58 Y CB 1.975 40.431 38.460 -0.008 0.000 1.218 58 Y HN 0.146 nan 8.280 nan 0.000 0.508 59 V N 3.772 123.763 119.914 0.129 0.000 2.488 59 V HA 0.099 4.219 4.120 0.000 0.000 0.293 59 V C -0.705 175.406 176.094 0.028 0.000 1.027 59 V CA -0.996 61.342 62.300 0.064 0.000 0.862 59 V CB 1.551 33.398 31.823 0.040 0.000 1.008 59 V HN 0.677 nan 8.190 nan 0.000 0.428 60 E N 3.604 123.820 120.200 0.027 0.000 1.858 60 E HA 0.388 4.738 4.350 0.000 0.000 0.278 60 E C -0.281 176.321 176.600 0.003 0.000 1.172 60 E CA 0.387 56.791 56.400 0.007 0.000 1.127 60 E CB -0.109 29.598 29.700 0.012 0.000 1.084 60 E HN 0.508 nan 8.360 nan 0.000 0.455 61 V N 0.944 120.857 119.914 -0.003 0.000 3.346 61 V HA -0.269 3.851 4.120 0.000 0.000 0.477 61 V C 1.100 177.195 176.094 0.000 0.000 0.682 61 V CA 0.279 62.576 62.300 -0.004 0.000 2.016 61 V CB -1.985 29.836 31.823 -0.004 0.000 2.468 61 V HN 0.838 nan 8.190 nan 0.000 0.500 62 C N 3.030 122.329 119.300 -0.001 0.000 2.388 62 C HA 0.709 5.169 4.460 0.000 0.000 0.121 62 C C 1.749 176.738 174.990 -0.001 0.000 2.876 62 C CA 0.549 59.567 59.018 0.000 0.000 1.770 62 C CB 0.350 28.090 27.740 -0.002 0.000 2.242 62 C HN 1.893 nan 8.230 nan 0.000 0.232 63 S N 0.397 116.095 115.700 -0.002 0.000 3.681 63 S HA 0.485 4.955 4.470 0.000 0.000 0.203 63 S C -0.422 174.176 174.600 -0.003 0.000 1.408 63 S CA -0.364 57.835 58.200 -0.002 0.000 0.942 63 S CB -1.002 62.197 63.200 -0.001 0.000 1.437 63 S HN 0.723 nan 8.310 nan 0.000 0.482 64 K N 1.161 121.559 120.400 -0.003 0.000 3.439 64 K HA 0.305 4.625 4.320 0.000 0.000 0.170 64 K C -1.344 175.253 176.600 -0.004 0.000 1.035 64 K CA -0.251 56.033 56.287 -0.004 0.000 0.794 64 K CB 0.542 33.039 32.500 -0.006 0.000 0.795 64 K HN 0.578 nan 8.250 nan 0.000 0.519 65 C N 0.019 119.317 119.300 -0.003 0.000 3.337 65 C HA 0.335 4.795 4.460 0.000 0.000 0.328 65 C C -0.032 174.956 174.990 -0.002 0.000 2.383 65 C CA -0.423 58.593 59.018 -0.003 0.000 1.308 65 C CB -0.565 27.173 27.740 -0.003 0.000 2.334 65 C HN 0.828 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