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 3oh5_1_6 DATA FIRST_RESID 9 DATA SEQUENCE LLLECTECKR RNYATEKNKR NTPNKLELRK YCPWCRKHTV HREVK 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.864 176.870 -0.010 0.000 1.165 9 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 9 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 10 L N 2.313 123.528 121.223 -0.014 0.000 2.325 10 L HA 0.705 5.045 4.340 -0.000 0.000 0.279 10 L C -0.928 175.930 176.870 -0.021 0.000 1.054 10 L CA -0.801 54.028 54.840 -0.019 0.000 0.804 10 L CB 1.738 43.782 42.059 -0.024 0.000 1.200 10 L HN 0.478 nan 8.230 nan 0.000 0.436 11 L N 1.594 122.804 121.223 -0.022 0.000 2.322 11 L HA 0.672 5.012 4.340 -0.000 0.000 0.252 11 L C -0.593 176.266 176.870 -0.019 0.000 1.055 11 L CA -0.340 54.492 54.840 -0.014 0.000 0.849 11 L CB 2.499 44.552 42.059 -0.010 0.000 1.446 11 L HN 0.928 nan 8.230 nan 0.000 0.416 12 E N -0.790 119.415 120.200 0.010 0.000 2.409 12 E HA 0.441 4.791 4.350 -0.000 0.000 0.280 12 E C -1.808 174.866 176.600 0.123 0.000 1.079 12 E CA -0.761 55.663 56.400 0.040 0.000 0.840 12 E CB 1.424 31.142 29.700 0.030 0.000 1.309 12 E HN 0.340 nan 8.360 nan 0.000 0.447 13 C N 1.410 120.757 119.300 0.078 0.000 2.319 13 C HA 0.749 5.209 4.460 -0.000 0.000 0.323 13 C C -0.053 174.910 174.990 -0.046 0.000 1.277 13 C CA -0.446 58.556 59.018 -0.027 0.000 1.517 13 C CB 0.848 28.431 27.740 -0.262 0.000 2.206 13 C HN 0.674 nan 8.230 nan 0.000 0.486 14 T N 1.976 116.510 114.554 -0.034 0.000 2.829 14 T HA 0.329 4.679 4.350 -0.000 0.000 0.282 14 T C -0.020 174.683 174.700 0.005 0.000 0.990 14 T CA -0.152 61.825 62.100 -0.206 0.000 1.028 14 T CB 0.746 69.393 68.868 -0.369 0.000 0.951 14 T HN 0.833 nan 8.240 nan 0.000 0.460 15 E N 1.919 122.087 120.200 -0.053 0.000 2.504 15 E HA 0.036 4.386 4.350 -0.000 0.000 0.266 15 E C -0.638 175.846 176.600 -0.193 0.000 1.239 15 E CA -0.040 56.196 56.400 -0.273 0.000 1.064 15 E CB 0.303 29.933 29.700 -0.118 0.000 0.996 15 E HN 0.707 nan 8.360 nan 0.000 0.479 16 C N 3.775 122.972 119.300 -0.171 0.000 2.206 16 C HA 0.333 4.793 4.460 -0.000 0.000 0.324 16 C C -0.066 174.883 174.990 -0.068 0.000 1.120 16 C CA -0.430 58.525 59.018 -0.106 0.000 1.546 16 C CB -0.663 27.020 27.740 -0.095 0.000 2.023 16 C HN 0.723 nan 8.230 nan 0.000 0.448 17 K N 1.741 122.107 120.400 -0.056 0.000 3.339 17 K HA -0.091 4.229 4.320 -0.000 0.000 0.276 17 K C 0.299 176.876 176.600 -0.039 0.000 1.375 17 K CA 0.633 56.897 56.287 -0.038 0.000 0.850 17 K CB -0.789 31.693 32.500 -0.030 0.000 1.665 17 K HN 0.888 nan 8.250 nan 0.000 0.503 18 R N -0.539 119.926 120.500 -0.058 0.000 3.444 18 R HA 0.427 4.767 4.340 -0.000 0.000 0.255 18 R C 1.284 177.528 176.300 -0.093 0.000 1.246 18 R CA -0.713 55.355 56.100 -0.054 0.000 0.990 18 R CB 0.239 30.515 30.300 -0.040 0.000 1.503 18 R HN 0.014 nan 8.270 nan 0.000 0.449 19 R N 1.197 121.644 120.500 -0.088 0.000 1.802 19 R HA 0.150 4.490 4.340 -0.000 0.000 0.149 19 R C 0.590 176.684 176.300 -0.344 0.000 1.595 19 R CA -0.277 55.744 56.100 -0.132 0.000 1.574 19 R CB -1.244 29.052 30.300 -0.006 0.000 0.923 19 R HN 0.653 nan 8.270 nan 0.000 0.524 20 N N -0.075 118.529 118.700 -0.161 0.000 5.156 20 N HA -0.280 4.460 4.740 -0.000 0.000 0.358 20 N C -1.303 173.936 175.510 -0.453 0.000 0.992 20 N CA 1.604 54.582 53.050 -0.119 0.000 2.779 20 N CB -0.011 38.517 38.487 0.067 0.000 0.497 20 N HN 0.421 nan 8.380 nan 0.000 0.808 21 Y N -2.046 118.264 120.300 0.018 0.000 2.705 21 Y HA 0.570 5.120 4.550 -0.000 0.000 0.332 21 Y C 0.563 176.350 175.900 -0.188 0.000 1.221 21 Y CA 0.024 58.081 58.100 -0.073 0.000 1.059 21 Y CB 1.286 39.718 38.460 -0.045 0.000 1.298 21 Y HN 0.594 nan 8.280 nan 0.000 0.459 22 A N -0.600 122.158 122.820 -0.102 0.000 2.189 22 A HA 0.383 4.703 4.320 -0.000 0.000 0.177 22 A C 0.282 177.797 177.584 -0.115 0.000 1.745 22 A CA 0.567 52.461 52.037 -0.237 0.000 1.284 22 A CB -0.493 17.962 19.000 -0.909 0.000 1.508 22 A HN 1.455 nan 8.150 nan 0.000 0.440 23 T N -1.129 113.378 114.554 -0.078 0.000 0.543 23 T HA 0.020 4.370 4.350 -0.000 0.000 0.774 23 T C -0.488 174.182 174.700 -0.051 0.000 0.992 23 T CA 1.351 63.420 62.100 -0.052 0.000 4.076 23 T CB -0.524 68.315 68.868 -0.048 0.000 2.302 23 T HN 0.912 nan 8.240 nan 0.000 0.398 24 E N 2.204 122.380 120.200 -0.039 0.000 1.933 24 E HA 0.607 4.957 4.350 -0.000 0.000 0.195 24 E C -1.140 175.448 176.600 -0.020 0.000 1.449 24 E CA -0.492 55.890 56.400 -0.030 0.000 0.963 24 E CB 1.075 30.752 29.700 -0.038 0.000 1.872 24 E HN 1.040 nan 8.360 nan 0.000 0.557 25 K N 1.139 121.531 120.400 -0.013 0.000 2.670 25 K HA 0.484 4.804 4.320 -0.000 0.000 0.274 25 K C -0.609 175.989 176.600 -0.004 0.000 1.068 25 K CA -0.775 55.507 56.287 -0.009 0.000 0.967 25 K CB 0.812 33.306 32.500 -0.009 0.000 1.297 25 K HN 0.110 nan 8.250 nan 0.000 0.477 26 N N 2.003 120.702 118.700 -0.003 0.000 2.326 26 N HA 0.106 4.846 4.740 -0.000 0.000 0.239 26 N C 0.026 175.536 175.510 0.000 0.000 1.301 26 N CA -0.149 52.901 53.050 0.001 0.000 0.909 26 N CB 0.512 39.001 38.487 0.002 0.000 1.156 26 N HN 0.547 nan 8.380 nan 0.000 0.462 27 K N 0.946 121.347 120.400 0.002 0.000 2.564 27 K HA 0.190 4.510 4.320 -0.000 0.000 0.205 27 K C 0.512 177.113 176.600 0.002 0.000 1.053 27 K CA -0.325 55.963 56.287 0.001 0.000 1.072 27 K CB 1.151 33.652 32.500 0.001 0.000 0.822 27 K HN 0.518 nan 8.250 nan 0.000 0.497 28 R N 0.827 121.328 120.500 0.002 0.000 2.921 28 R HA -0.380 3.960 4.340 -0.000 0.000 0.193 28 R C 1.407 177.709 176.300 0.003 0.000 0.860 28 R CA 2.454 58.555 56.100 0.002 0.000 1.474 28 R CB -1.122 29.179 30.300 0.001 0.000 0.643 28 R HN 0.237 nan 8.270 nan 0.000 0.634 29 N N 0.219 118.920 118.700 0.002 0.000 1.997 29 N HA -0.091 4.649 4.740 -0.000 0.000 0.198 29 N C -0.106 175.406 175.510 0.003 0.000 1.070 29 N CA 2.059 55.110 53.050 0.002 0.000 0.864 29 N CB -0.725 37.763 38.487 0.002 0.000 1.066 29 N HN 0.667 nan 8.380 nan 0.000 0.425 30 T N 1.101 115.656 114.554 0.003 0.000 2.830 30 T HA -0.019 4.331 4.350 -0.000 0.000 0.282 30 T C -2.510 172.192 174.700 0.004 0.000 1.024 30 T CA -0.912 61.190 62.100 0.003 0.000 1.144 30 T CB -0.266 68.604 68.868 0.003 0.000 1.035 30 T HN 0.158 nan 8.240 nan 0.000 0.507 31 P HA -0.149 nan 4.420 nan 0.000 0.191 31 P C -0.308 176.996 177.300 0.007 0.000 0.906 31 P CA 0.901 64.005 63.100 0.006 0.000 1.011 31 P CB -0.381 31.323 31.700 0.007 0.000 1.090 32 N N 2.448 121.152 118.700 0.006 0.000 2.277 32 N HA 0.652 5.392 4.740 -0.000 0.000 0.286 32 N C -1.440 174.074 175.510 0.007 0.000 1.140 32 N CA -0.588 52.466 53.050 0.007 0.000 0.799 32 N CB 1.480 39.970 38.487 0.006 0.000 1.596 32 N HN -0.143 nan 8.380 nan 0.000 0.473 33 K N 2.566 122.971 120.400 0.009 0.000 2.994 33 K HA 0.167 4.487 4.320 -0.000 0.000 0.344 33 K C -0.942 175.664 176.600 0.011 0.000 1.242 33 K CA -0.529 55.764 56.287 0.009 0.000 0.985 33 K CB -0.052 32.453 32.500 0.008 0.000 1.310 33 K HN 0.773 nan 8.250 nan 0.000 0.413 34 L N 1.014 122.244 121.223 0.012 0.000 3.730 34 L HA -0.250 4.090 4.340 -0.000 0.000 0.410 34 L C 0.138 177.018 176.870 0.017 0.000 1.234 34 L CA 1.055 55.903 54.840 0.014 0.000 0.911 34 L CB -0.510 41.556 42.059 0.012 0.000 1.942 34 L HN 0.713 nan 8.230 nan 0.000 0.860 35 E N 1.695 121.906 120.200 0.018 0.000 2.289 35 E HA 0.595 4.945 4.350 -0.000 0.000 0.278 35 E C -0.186 176.431 176.600 0.028 0.000 1.032 35 E CA -0.548 55.865 56.400 0.021 0.000 0.854 35 E CB 1.235 30.945 29.700 0.017 0.000 1.046 35 E HN 0.392 nan 8.360 nan 0.000 0.409 36 L N 0.788 122.032 121.223 0.035 0.000 2.505 36 L HA 0.766 5.106 4.340 -0.000 0.000 0.266 36 L C -1.199 175.711 176.870 0.066 0.000 0.954 36 L CA -1.140 53.730 54.840 0.051 0.000 0.852 36 L CB 1.897 43.982 42.059 0.043 0.000 1.282 36 L HN 0.383 nan 8.230 nan 0.000 0.403 37 R N 1.786 122.345 120.500 0.098 0.000 2.795 37 R HA 0.527 4.867 4.340 -0.000 0.000 0.275 37 R C -1.153 175.273 176.300 0.210 0.000 0.981 37 R CA -0.811 55.364 56.100 0.124 0.000 0.917 37 R CB 2.217 32.581 30.300 0.107 0.000 1.202 37 R HN 0.695 nan 8.270 nan 0.000 0.469 38 K N 1.612 122.140 120.400 0.213 0.000 2.249 38 K HA 0.302 4.622 4.320 -0.000 0.000 0.280 38 K C -1.392 175.476 176.600 0.446 0.000 1.033 38 K CA -0.124 56.333 56.287 0.283 0.000 0.946 38 K CB 0.579 33.188 32.500 0.181 0.000 1.005 38 K HN 0.649 nan 8.250 nan 0.000 0.469 39 Y N 2.718 123.265 120.300 0.412 0.000 2.521 39 Y HA 0.217 4.767 4.550 -0.000 0.000 0.328 39 Y C -1.344 174.679 175.900 0.205 0.000 1.151 39 Y CA -1.237 57.015 58.100 0.255 0.000 1.054 39 Y CB 1.029 39.483 38.460 -0.010 0.000 1.338 39 Y HN 0.743 nan 8.280 nan 0.000 0.453 40 C N 8.892 127.865 119.300 -0.544 0.000 2.514 40 C HA 0.687 5.147 4.460 -0.000 0.000 0.392 40 C C -2.433 172.536 174.990 -0.034 0.000 1.294 40 C CA -1.317 57.440 59.018 -0.436 0.000 1.957 40 C CB -0.006 27.284 27.740 -0.750 0.000 2.541 40 C HN 0.616 nan 8.230 nan 0.000 0.569 41 P HA 0.202 nan 4.420 nan 0.000 0.292 41 P C 0.366 177.871 177.300 0.340 0.000 1.308 41 P CA -0.713 62.566 63.100 0.300 0.000 0.933 41 P CB 0.976 32.861 31.700 0.309 0.000 1.217 42 W N 0.963 122.293 121.300 0.050 0.000 2.538 42 W HA -0.041 4.619 4.660 -0.000 0.000 0.254 42 W C -0.172 176.365 176.519 0.030 0.000 1.249 42 W CA -0.061 57.301 57.345 0.029 0.000 1.253 42 W CB 0.271 29.750 29.460 0.031 0.000 1.130 42 W HN 0.137 nan 8.180 nan 0.000 0.618 43 C N 2.249 121.678 119.300 0.214 0.000 2.379 43 C HA 0.413 4.873 4.460 -0.000 0.000 0.476 43 C C 0.760 175.778 174.990 0.046 0.000 1.068 43 C CA -0.364 58.706 59.018 0.087 0.000 1.406 43 C CB -1.489 26.302 27.740 0.085 0.000 1.496 43 C HN 0.483 nan 8.230 nan 0.000 0.551 44 R N 0.863 121.365 120.500 0.004 0.000 2.418 44 R HA -0.111 4.229 4.340 -0.000 0.000 0.061 44 R C -1.107 175.211 176.300 0.031 0.000 0.916 44 R CA 1.254 57.351 56.100 -0.005 0.000 1.698 44 R CB -0.669 29.635 30.300 0.006 0.000 0.504 44 R HN 0.437 nan 8.270 nan 0.000 0.694 45 K N -0.108 120.339 120.400 0.077 0.000 2.768 45 K HA 0.174 4.494 4.320 -0.000 0.000 0.288 45 K C -1.484 175.232 176.600 0.194 0.000 1.128 45 K CA -0.017 56.346 56.287 0.126 0.000 0.987 45 K CB 0.422 32.987 32.500 0.108 0.000 1.377 45 K HN 0.675 nan 8.250 nan 0.000 0.409 46 H N 0.286 119.394 119.070 0.064 0.000 2.745 46 H HA 0.544 5.100 4.556 -0.000 0.000 0.373 46 H C 0.087 175.434 175.328 0.030 0.000 1.226 46 H CA 0.312 56.392 56.048 0.053 0.000 1.435 46 H CB 0.347 30.160 29.762 0.085 0.000 1.461 46 H HN 0.655 nan 8.280 nan 0.000 0.616 47 T N -1.951 112.743 114.554 0.234 0.000 2.645 47 T HA 0.403 4.753 4.350 -0.000 0.000 0.273 47 T C 0.875 175.565 174.700 -0.016 0.000 0.960 47 T CA -0.171 61.948 62.100 0.032 0.000 1.051 47 T CB 0.752 69.562 68.868 -0.098 0.000 1.366 47 T HN 0.593 nan 8.240 nan 0.000 0.536 48 V N -0.993 118.823 119.914 -0.165 0.000 3.379 48 V HA 0.298 4.418 4.120 -0.000 0.000 0.249 48 V C 0.069 176.173 176.094 0.016 0.000 1.184 48 V CA 0.801 63.082 62.300 -0.031 0.000 1.106 48 V CB -1.844 29.971 31.823 -0.014 0.000 0.826 48 V HN 1.101 nan 8.190 nan 0.000 0.465 49 H N 1.224 120.304 119.070 0.016 0.000 3.675 49 H HA -0.077 4.479 4.556 -0.000 0.000 0.277 49 H C 0.021 175.332 175.328 -0.029 0.000 0.717 49 H CA 0.741 56.769 56.048 -0.034 0.000 0.819 49 H CB -0.181 29.538 29.762 -0.071 0.000 1.377 49 H HN 0.492 nan 8.280 nan 0.000 0.307 50 R N 2.681 123.224 120.500 0.071 0.000 2.700 50 R HA 0.225 4.565 4.340 -0.000 0.000 0.253 50 R C 0.914 177.242 176.300 0.046 0.000 1.091 50 R CA -0.636 55.491 56.100 0.045 0.000 1.104 50 R CB 0.893 31.208 30.300 0.025 0.000 1.202 50 R HN 0.802 nan 8.270 nan 0.000 0.532 51 E N 0.309 120.532 120.200 0.038 0.000 3.368 51 E HA 0.215 4.565 4.350 -0.000 0.000 0.320 51 E C -0.519 176.118 176.600 0.060 0.000 1.507 51 E CA -0.484 55.938 56.400 0.038 0.000 1.600 51 E CB 0.287 30.002 29.700 0.026 0.000 1.117 51 E HN 0.098 nan 8.360 nan 0.000 0.726 52 V N -2.117 117.830 119.914 0.056 0.000 2.181 52 V HA 0.447 4.567 4.120 -0.000 0.000 0.313 52 V C -0.546 175.576 176.094 0.047 0.000 1.682 52 V CA -0.015 62.328 62.300 0.071 0.000 0.763 52 V CB 0.123 32.026 31.823 0.135 0.000 1.210 52 V HN 1.338 nan 8.190 nan 0.000 0.289 53 K N 0.000 120.412 120.400 0.020 0.000 2.780 53 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 53 K CA 0.000 nan 56.287 nan 0.000 0.838 53 K CB 0.000 nan 32.500 nan 0.000 1.064 53 K HN 0.000 nan 8.250 nan 0.000 0.543