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_2 DATA FIRST_RESID 12 DATA SEQUENCE EARKLSPVEL EKLVREKKRE LMELRFQASI GQLSQNHKIR DLKRQIARLL DATA SEQUENCE T 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 12 E HA 0.000 nan 4.350 nan 0.000 0.291 12 E C 0.000 176.600 176.600 0.000 0.000 1.382 12 E CA 0.000 56.400 56.400 0.000 0.000 0.976 12 E CB 0.000 29.700 29.700 0.000 0.000 0.812 13 A N 2.863 125.684 122.820 0.001 0.000 2.272 13 A HA -0.106 4.214 4.320 -0.000 0.000 0.213 13 A C 2.095 179.679 177.584 0.001 0.000 1.183 13 A CA 1.265 53.303 52.037 0.001 0.000 0.719 13 A CB -1.088 17.912 19.000 0.001 0.000 0.771 13 A HN 0.334 nan 8.150 nan 0.000 0.484 14 R N 1.303 121.803 120.500 0.001 0.000 2.132 14 R HA -0.196 4.144 4.340 -0.000 0.000 0.233 14 R C 1.132 177.432 176.300 0.001 0.000 1.125 14 R CA 2.052 58.152 56.100 0.001 0.000 0.914 14 R CB -0.494 29.806 30.300 -0.000 0.000 0.845 14 R HN 0.572 nan 8.270 nan 0.000 0.431 15 K N 1.273 121.674 120.400 0.001 0.000 2.451 15 K HA 0.005 4.325 4.320 -0.000 0.000 0.280 15 K C 0.350 176.951 176.600 0.002 0.000 1.020 15 K CA 0.708 56.995 56.287 0.002 0.000 1.008 15 K CB 0.903 33.404 32.500 0.001 0.000 0.917 15 K HN 0.362 nan 8.250 nan 0.000 0.478 16 L N 2.262 123.487 121.223 0.002 0.000 1.854 16 L HA -0.243 4.097 4.340 -0.000 0.000 0.500 16 L C 1.321 178.193 176.870 0.003 0.000 0.727 16 L CA 2.135 56.976 54.840 0.002 0.000 3.096 16 L CB -1.869 40.191 42.059 0.002 0.000 0.781 16 L HN 0.793 nan 8.230 nan 0.000 0.735 17 S N 0.216 115.918 115.700 0.003 0.000 2.383 17 S HA 0.032 4.502 4.470 -0.000 0.000 0.227 17 S C -0.845 173.757 174.600 0.005 0.000 1.026 17 S CA 1.700 59.902 58.200 0.004 0.000 0.981 17 S CB -0.529 62.673 63.200 0.003 0.000 0.818 17 S HN 0.573 nan 8.310 nan 0.000 0.472 18 P HA -0.003 nan 4.420 nan 0.000 0.215 18 P C 1.632 178.935 177.300 0.005 0.000 1.157 18 P CA 0.755 63.858 63.100 0.005 0.000 0.859 18 P CB -0.187 31.515 31.700 0.004 0.000 0.786 19 V N 0.462 120.378 119.914 0.004 0.000 2.311 19 V HA -0.338 3.782 4.120 -0.000 0.000 0.256 19 V C 2.222 178.318 176.094 0.004 0.000 1.077 19 V CA 2.093 64.395 62.300 0.003 0.000 1.067 19 V CB -1.318 30.506 31.823 0.003 0.000 0.659 19 V HN 0.230 nan 8.190 nan 0.000 0.451 20 E N -0.137 120.066 120.200 0.005 0.000 2.001 20 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 20 E C 2.179 178.784 176.600 0.009 0.000 0.994 20 E CA 1.393 57.797 56.400 0.007 0.000 0.815 20 E CB -0.315 29.389 29.700 0.007 0.000 0.770 20 E HN 0.445 nan 8.360 nan 0.000 0.453 21 L N 1.139 122.368 121.223 0.009 0.000 2.079 21 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 21 L C 2.421 179.297 176.870 0.011 0.000 1.081 21 L CA 1.326 56.174 54.840 0.012 0.000 0.752 21 L CB -0.329 41.737 42.059 0.012 0.000 0.896 21 L HN 0.081 nan 8.230 nan 0.000 0.433 22 E N 0.092 120.296 120.200 0.008 0.000 2.097 22 E HA -0.280 4.070 4.350 -0.000 0.000 0.196 22 E C 2.216 178.818 176.600 0.003 0.000 1.000 22 E CA 1.473 57.876 56.400 0.005 0.000 0.804 22 E CB -0.053 29.649 29.700 0.003 0.000 0.740 22 E HN 0.305 nan 8.360 nan 0.000 0.454 23 K N -0.289 120.115 120.400 0.005 0.000 2.025 23 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 23 K C 2.085 178.690 176.600 0.008 0.000 1.049 23 K CA 1.059 57.349 56.287 0.005 0.000 0.933 23 K CB -0.246 32.257 32.500 0.006 0.000 0.714 23 K HN 0.132 nan 8.250 nan 0.000 0.438 24 L N 1.233 122.464 121.223 0.014 0.000 2.043 24 L HA -0.178 4.161 4.340 -0.000 0.000 0.212 24 L C 2.227 179.109 176.870 0.020 0.000 1.075 24 L CA 1.463 56.316 54.840 0.022 0.000 0.752 24 L CB -0.747 41.328 42.059 0.027 0.000 0.891 24 L HN 0.133 nan 8.230 nan 0.000 0.432 25 V N -0.567 119.354 119.914 0.011 0.000 2.323 25 V HA -0.172 3.948 4.120 -0.000 0.000 0.244 25 V C 1.960 178.041 176.094 -0.022 0.000 1.041 25 V CA 1.139 63.437 62.300 -0.002 0.000 1.025 25 V CB -0.370 31.453 31.823 -0.000 0.000 0.656 25 V HN 0.437 nan 8.190 nan 0.000 0.451 26 R N 0.375 120.866 120.500 -0.015 0.000 2.849 26 R HA 0.197 4.537 4.340 -0.000 0.000 0.238 26 R C 1.133 177.421 176.300 -0.020 0.000 1.403 26 R CA 0.650 56.737 56.100 -0.021 0.000 1.303 26 R CB -0.670 29.622 30.300 -0.014 0.000 1.191 26 R HN 0.772 nan 8.270 nan 0.000 0.533 27 E N -1.783 118.404 120.200 -0.020 0.000 2.701 27 E HA 0.030 4.380 4.350 -0.000 0.000 0.201 27 E C 0.933 177.525 176.600 -0.013 0.000 0.961 27 E CA -0.077 56.319 56.400 -0.008 0.000 1.659 27 E CB 0.219 29.925 29.700 0.010 0.000 1.970 27 E HN -0.093 nan 8.360 nan 0.000 1.021 28 K N 1.614 122.001 120.400 -0.022 0.000 2.280 28 K HA -0.029 4.291 4.320 -0.000 0.000 0.202 28 K C 1.653 178.097 176.600 -0.260 0.000 1.047 28 K CA 1.045 57.287 56.287 -0.076 0.000 0.942 28 K CB 0.129 32.604 32.500 -0.042 0.000 0.739 28 K HN -0.007 nan 8.250 nan 0.000 0.457 29 K N 0.087 120.387 120.400 -0.167 0.000 1.967 29 K HA -0.097 4.223 4.320 -0.000 0.000 0.212 29 K C 1.871 178.380 176.600 -0.151 0.000 1.044 29 K CA 1.509 57.690 56.287 -0.176 0.000 0.942 29 K CB -0.138 32.300 32.500 -0.103 0.000 0.726 29 K HN 0.069 nan 8.250 nan 0.000 0.440 30 R N 1.330 121.781 120.500 -0.082 0.000 2.154 30 R HA -0.216 4.124 4.340 -0.000 0.000 0.248 30 R C 1.986 178.267 176.300 -0.031 0.000 1.155 30 R CA 1.635 57.708 56.100 -0.046 0.000 0.979 30 R CB -0.698 29.590 30.300 -0.020 0.000 0.869 30 R HN 0.345 nan 8.270 nan 0.000 0.452 31 E N 0.888 121.070 120.200 -0.029 0.000 2.070 31 E HA -0.169 4.181 4.350 -0.000 0.000 0.197 31 E C 1.622 178.257 176.600 0.058 0.000 1.004 31 E CA 1.049 57.491 56.400 0.070 0.000 0.805 31 E CB -0.133 29.689 29.700 0.202 0.000 0.744 31 E HN 0.181 nan 8.360 nan 0.000 0.451 32 L N -0.660 120.461 121.223 -0.169 0.000 1.893 32 L HA -0.033 4.307 4.340 -0.000 0.000 0.218 32 L C 1.456 178.302 176.870 -0.040 0.000 1.124 32 L CA 1.665 56.442 54.840 -0.106 0.000 0.850 32 L CB -1.035 40.866 42.059 -0.263 0.000 0.904 32 L HN 0.353 nan 8.230 nan 0.000 0.462 33 M N -0.566 118.994 119.600 -0.067 0.000 7.314 33 M HA -0.299 4.181 4.480 -0.000 0.000 0.295 33 M C 0.458 176.752 176.300 -0.008 0.000 0.480 33 M CA 2.235 57.514 55.300 -0.034 0.000 1.310 33 M CB -2.190 30.393 32.600 -0.029 0.000 0.427 33 M HN 0.680 nan 8.290 nan 0.000 0.575 34 E N 4.124 124.327 120.200 0.005 0.000 2.159 34 E HA 0.279 4.629 4.350 -0.000 0.000 0.272 34 E C -0.151 176.471 176.600 0.037 0.000 1.138 34 E CA -0.131 56.280 56.400 0.018 0.000 0.915 34 E CB -0.567 29.143 29.700 0.017 0.000 1.028 34 E HN 0.790 nan 8.360 nan 0.000 0.423 35 L N 2.265 123.511 121.223 0.038 0.000 4.883 35 L HA -0.064 4.276 4.340 -0.000 0.000 0.330 35 L C 0.487 177.401 176.870 0.072 0.000 1.422 35 L CA 0.596 55.472 54.840 0.059 0.000 1.097 35 L CB -0.632 41.453 42.059 0.043 0.000 1.570 35 L HN 0.426 nan 8.230 nan 0.000 0.356 36 R N 3.213 123.780 120.500 0.112 0.000 2.635 36 R HA 0.272 4.612 4.340 -0.000 0.000 0.393 36 R C -1.313 175.095 176.300 0.181 0.000 1.070 36 R CA -0.344 55.819 56.100 0.105 0.000 1.118 36 R CB 0.598 30.946 30.300 0.079 0.000 1.341 36 R HN 0.641 nan 8.270 nan 0.000 0.628 37 F N 1.048 120.999 119.950 0.001 0.000 3.228 37 F HA 0.233 4.760 4.527 0.000 0.000 0.390 37 F C 0.869 176.670 175.800 0.002 0.000 1.235 37 F CA -0.415 57.586 58.000 0.002 0.000 1.236 37 F CB 0.982 39.983 39.000 0.002 0.000 1.855 37 F HN -0.057 nan 8.300 nan 0.000 0.647 38 Q N 2.966 122.588 119.800 -0.296 0.000 1.967 38 Q HA -0.007 4.333 4.340 -0.000 0.000 0.202 38 Q C 1.054 176.906 176.000 -0.247 0.000 0.985 38 Q CA 1.288 56.974 55.803 -0.193 0.000 0.839 38 Q CB -0.139 28.501 28.738 -0.163 0.000 0.906 38 Q HN 0.602 nan 8.270 nan 0.000 0.423 39 A N 2.052 124.596 122.820 -0.460 0.000 2.906 39 A HA 0.171 4.491 4.320 -0.000 0.000 0.289 39 A C 1.254 178.746 177.584 -0.153 0.000 1.675 39 A CA 0.087 51.953 52.037 -0.285 0.000 1.372 39 A CB -0.324 18.523 19.000 -0.254 0.000 1.091 39 A HN 0.416 nan 8.150 nan 0.000 0.579 40 S N 3.512 119.310 115.700 0.163 0.000 2.396 40 S HA -0.113 4.357 4.470 -0.000 0.000 0.204 40 S C 1.764 176.546 174.600 0.303 0.000 1.060 40 S CA 1.115 59.606 58.200 0.485 0.000 1.098 40 S CB -0.551 62.807 63.200 0.264 0.000 1.022 40 S HN 0.447 nan 8.310 nan 0.000 0.413 41 I N 3.163 123.824 120.570 0.152 0.000 2.068 41 I HA -0.191 3.979 4.170 -0.000 0.000 0.238 41 I C 2.953 179.140 176.117 0.117 0.000 1.046 41 I CA 1.911 63.275 61.300 0.106 0.000 1.306 41 I CB -2.601 35.439 38.000 0.066 0.000 1.023 41 I HN 0.612 nan 8.210 nan 0.000 0.399 42 G N 0.692 109.543 108.800 0.086 0.000 2.900 42 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.255 42 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.255 42 G C 1.407 176.364 174.900 0.095 0.000 1.105 42 G CA 1.471 46.607 45.100 0.060 0.000 0.735 42 G HN 0.563 nan 8.290 nan 0.000 0.652 43 Q N -1.067 118.834 119.800 0.167 0.000 2.373 43 Q HA 0.258 4.598 4.340 -0.000 0.000 0.210 43 Q C 2.564 178.685 176.000 0.201 0.000 0.913 43 Q CA -0.004 55.930 55.803 0.218 0.000 0.911 43 Q CB -0.024 28.922 28.738 0.346 0.000 1.040 43 Q HN 0.399 nan 8.270 nan 0.000 0.521 44 L N 0.880 122.217 121.223 0.189 0.000 2.127 44 L HA 0.072 4.412 4.340 -0.000 0.000 0.203 44 L C 1.318 178.227 176.870 0.066 0.000 1.080 44 L CA 1.405 56.291 54.840 0.078 0.000 0.768 44 L CB -0.602 41.457 42.059 0.000 0.000 0.924 44 L HN -0.034 nan 8.230 nan 0.000 0.444 45 S N 0.615 116.368 115.700 0.088 0.000 3.188 45 S HA -0.075 4.395 4.470 -0.000 0.000 0.257 45 S C 1.484 176.180 174.600 0.160 0.000 1.163 45 S CA -0.020 58.269 58.200 0.148 0.000 1.259 45 S CB -0.430 62.885 63.200 0.193 0.000 0.995 45 S HN 0.435 nan 8.310 nan 0.000 0.474 46 Q N 3.052 122.915 119.800 0.106 0.000 2.061 46 Q HA -0.153 4.187 4.340 -0.000 0.000 0.195 46 Q C 1.815 177.855 176.000 0.066 0.000 0.967 46 Q CA 1.769 57.618 55.803 0.077 0.000 0.829 46 Q CB -0.461 28.318 28.738 0.068 0.000 0.900 46 Q HN 0.851 nan 8.270 nan 0.000 0.450 47 N N -0.533 118.206 118.700 0.066 0.000 2.184 47 N HA -0.279 4.461 4.740 -0.000 0.000 0.190 47 N C 1.741 177.309 175.510 0.097 0.000 1.011 47 N CA 1.359 54.446 53.050 0.061 0.000 0.867 47 N CB -0.854 37.662 38.487 0.047 0.000 0.993 47 N HN 0.382 nan 8.380 nan 0.000 0.433 48 H N -0.055 119.019 119.070 0.007 0.000 2.573 48 H HA 0.060 4.616 4.556 -0.000 0.000 0.279 48 H C 0.204 175.537 175.328 0.008 0.000 1.066 48 H CA 0.226 56.278 56.048 0.007 0.000 1.179 48 H CB 0.214 29.982 29.762 0.009 0.000 1.303 48 H HN 0.168 nan 8.280 nan 0.000 0.626 49 K N -0.307 120.076 120.400 -0.028 0.000 2.073 49 K HA 0.106 4.426 4.320 -0.000 0.000 0.311 49 K C 0.071 176.656 176.600 -0.024 0.000 1.378 49 K CA 0.077 56.314 56.287 -0.083 0.000 0.724 49 K CB -0.383 32.055 32.500 -0.103 0.000 3.414 49 K HN 0.210 nan 8.250 nan 0.000 1.155 50 I N 2.475 123.035 120.570 -0.016 0.000 3.075 50 I HA -0.036 4.134 4.170 -0.000 0.000 0.320 50 I C 0.703 176.825 176.117 0.008 0.000 1.211 50 I CA 0.573 61.871 61.300 -0.003 0.000 1.463 50 I CB -0.030 37.972 38.000 0.003 0.000 1.308 50 I HN 0.507 nan 8.210 nan 0.000 0.553 51 R N 2.805 123.309 120.500 0.007 0.000 3.364 51 R HA -0.174 4.166 4.340 -0.000 0.000 0.283 51 R C -0.492 175.815 176.300 0.013 0.000 1.128 51 R CA 1.064 57.171 56.100 0.011 0.000 0.762 51 R CB -1.120 29.190 30.300 0.016 0.000 1.336 51 R HN 1.170 nan 8.270 nan 0.000 0.429 52 D N -1.216 119.188 120.400 0.007 0.000 2.023 52 D HA -0.125 4.515 4.640 -0.000 0.000 0.036 52 D C -0.575 175.723 176.300 -0.004 0.000 1.455 52 D CA 0.266 54.270 54.000 0.007 0.000 0.570 52 D CB -0.843 39.967 40.800 0.017 0.000 3.256 52 D HN 0.043 nan 8.370 nan 0.000 0.192 53 L N 2.931 124.144 121.223 -0.016 0.000 2.628 53 L HA 0.138 4.478 4.340 -0.000 0.000 0.292 53 L C 0.602 177.464 176.870 -0.013 0.000 1.250 53 L CA 1.713 56.539 54.840 -0.024 0.000 0.892 53 L CB -0.403 41.631 42.059 -0.043 0.000 1.138 53 L HN 0.568 nan 8.230 nan 0.000 0.502 54 K N 2.447 122.840 120.400 -0.011 0.000 3.129 54 K HA -0.234 4.086 4.320 -0.000 0.000 0.273 54 K C 0.665 177.263 176.600 -0.003 0.000 1.123 54 K CA 1.231 57.514 56.287 -0.007 0.000 0.800 54 K CB -0.757 31.738 32.500 -0.007 0.000 1.238 54 K HN 0.735 nan 8.250 nan 0.000 0.492 55 R N 0.627 121.126 120.500 -0.002 0.000 2.478 55 R HA -0.018 4.322 4.340 -0.000 0.000 0.377 55 R C -0.913 175.387 176.300 0.000 0.000 0.853 55 R CA -0.033 56.067 56.100 0.000 0.000 1.113 55 R CB 0.498 30.800 30.300 0.003 0.000 1.725 55 R HN 0.209 nan 8.270 nan 0.000 0.524 56 Q N 1.672 121.471 119.800 -0.002 0.000 2.398 56 Q HA 0.196 4.536 4.340 -0.000 0.000 0.251 56 Q C -0.412 175.587 176.000 -0.002 0.000 0.999 56 Q CA -0.530 55.272 55.803 -0.001 0.000 0.874 56 Q CB 1.471 30.208 28.738 -0.002 0.000 1.215 56 Q HN 0.171 nan 8.270 nan 0.000 0.470 57 I N 1.963 122.533 120.570 -0.001 0.000 2.342 57 I HA 0.360 4.530 4.170 -0.000 0.000 0.291 57 I C -0.232 175.885 176.117 -0.001 0.000 1.010 57 I CA -0.352 60.947 61.300 -0.001 0.000 1.308 57 I CB 1.226 39.226 38.000 -0.001 0.000 1.400 57 I HN 0.696 nan 8.210 nan 0.000 0.488 58 A N 7.087 129.907 122.820 -0.001 0.000 2.535 58 A HA 0.120 4.440 4.320 -0.000 0.000 0.290 58 A C 0.556 178.139 177.584 -0.001 0.000 1.270 58 A CA -0.240 51.797 52.037 -0.001 0.000 0.937 58 A CB -0.746 18.253 19.000 -0.001 0.000 1.096 58 A HN 0.695 nan 8.150 nan 0.000 0.534 59 R N 2.261 122.760 120.500 -0.000 0.000 2.540 59 R HA 0.166 4.506 4.340 -0.000 0.000 0.317 59 R C 0.117 176.417 176.300 -0.000 0.000 1.233 59 R CA -0.144 55.956 56.100 -0.000 0.000 1.003 59 R CB -0.821 29.479 30.300 0.000 0.000 1.034 59 R HN 0.705 nan 8.270 nan 0.000 0.483 60 L N 3.647 124.870 121.223 -0.000 0.000 2.492 60 L HA 0.010 4.350 4.340 -0.000 0.000 0.280 60 L C 0.518 177.388 176.870 -0.000 0.000 1.240 60 L CA 0.674 55.514 54.840 -0.000 0.000 0.831 60 L CB 0.198 42.257 42.059 -0.001 0.000 1.100 60 L HN 0.810 nan 8.230 nan 0.000 0.505 61 L N 1.331 122.553 121.223 -0.000 0.000 4.040 61 L HA -0.272 4.068 4.340 -0.000 0.000 0.410 61 L C 0.187 177.057 176.870 -0.000 0.000 1.187 61 L CA 0.642 55.482 54.840 -0.000 0.000 0.956 61 L CB -3.269 38.790 42.059 -0.000 0.000 2.022 61 L HN 1.126 nan 8.230 nan 0.000 0.897 62 T N 0.000 114.554 114.554 -0.000 0.000 3.816 62 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 62 T CA 0.000 nan 62.100 nan 0.000 1.349 62 T CB 0.000 nan 68.868 nan 0.000 0.612 62 T HN 0.000 nan 8.240 nan 0.000 0.658