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 1w5g_1_A DATA FIRST_RESID 1 DATA SEQUENCE RMKQIEDKLE EILSKLYHIC NELARIKKLL GE 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.299 176.300 -0.001 0.000 0.893 1 R CA 0.000 nan 56.100 nan 0.000 0.921 1 R CB 0.000 nan 30.300 nan 0.000 0.687 2 M N 0.309 119.908 119.600 -0.001 0.000 2.394 2 M HA 0.129 4.610 4.480 0.002 0.000 0.266 2 M C 2.082 178.381 176.300 -0.002 0.000 1.098 2 M CA 1.973 57.272 55.300 -0.002 0.000 1.149 2 M CB -0.066 32.534 32.600 -0.002 0.000 1.369 2 M HN 0.654 nan 8.290 nan 0.000 0.450 3 K N -0.314 120.085 120.400 -0.002 0.000 2.062 3 K HA -0.053 4.268 4.320 0.002 0.000 0.205 3 K C 2.358 178.957 176.600 -0.002 0.000 1.051 3 K CA 1.645 57.931 56.287 -0.002 0.000 0.941 3 K CB -0.784 31.715 32.500 -0.002 0.000 0.719 3 K HN 0.661 nan 8.250 nan 0.000 0.440 4 Q N 0.369 120.168 119.800 -0.002 0.000 2.181 4 Q HA -0.046 4.295 4.340 0.002 0.000 0.205 4 Q C 2.119 178.118 176.000 -0.002 0.000 0.980 4 Q CA 2.217 58.019 55.803 -0.002 0.000 0.862 4 Q CB -0.772 27.965 28.738 -0.002 0.000 0.905 4 Q HN 0.715 nan 8.270 nan 0.000 0.429 5 I N 0.438 121.007 120.570 -0.002 0.000 2.202 5 I HA -0.155 4.016 4.170 0.002 0.000 0.242 5 I C 3.086 179.202 176.117 -0.002 0.000 1.091 5 I CA 1.436 62.735 61.300 -0.001 0.000 1.368 5 I CB -0.474 37.525 38.000 -0.001 0.000 1.058 5 I HN 0.603 nan 8.210 nan 0.000 0.410 6 E N 0.874 121.073 120.200 -0.002 0.000 2.077 6 E HA -0.282 4.069 4.350 0.002 0.000 0.193 6 E C 1.752 178.350 176.600 -0.003 0.000 0.989 6 E CA 1.941 58.339 56.400 -0.003 0.000 0.800 6 E CB -0.798 28.900 29.700 -0.004 0.000 0.746 6 E HN 0.496 nan 8.360 nan 0.000 0.452 7 D N -0.193 120.205 120.400 -0.003 0.000 2.117 7 D HA -0.113 4.528 4.640 0.002 0.000 0.197 7 D C 2.025 178.323 176.300 -0.003 0.000 0.987 7 D CA 1.834 55.832 54.000 -0.003 0.000 0.829 7 D CB -0.211 40.587 40.800 -0.003 0.000 0.961 7 D HN 0.370 nan 8.370 nan 0.000 0.460 8 K N 0.926 121.325 120.400 -0.002 0.000 2.097 8 K HA -0.029 4.292 4.320 0.002 0.000 0.206 8 K C 2.113 178.713 176.600 -0.000 0.000 1.049 8 K CA 0.684 56.970 56.287 -0.002 0.000 0.933 8 K CB -0.478 32.020 32.500 -0.002 0.000 0.717 8 K HN 0.114 nan 8.250 nan 0.000 0.442 9 L N 0.727 121.950 121.223 -0.000 0.000 2.083 9 L HA -0.134 4.207 4.340 0.002 0.000 0.209 9 L C 2.646 179.516 176.870 0.001 0.000 1.083 9 L CA 1.434 56.275 54.840 0.001 0.000 0.752 9 L CB -0.549 41.510 42.059 -0.000 0.000 0.899 9 L HN 0.371 nan 8.230 nan 0.000 0.433 10 E N 0.748 120.947 120.200 -0.002 0.000 2.077 10 E HA -0.293 4.058 4.350 0.002 0.000 0.193 10 E C 1.935 178.535 176.600 0.000 0.000 0.989 10 E CA 1.701 58.098 56.400 -0.005 0.000 0.800 10 E CB 0.067 29.762 29.700 -0.008 0.000 0.746 10 E HN 0.573 nan 8.360 nan 0.000 0.452 11 E N 0.163 120.364 120.200 0.002 0.000 2.072 11 E HA -0.147 4.204 4.350 0.002 0.000 0.191 11 E C 2.416 179.022 176.600 0.009 0.000 0.985 11 E CA 1.003 57.405 56.400 0.004 0.000 0.801 11 E CB -0.163 29.537 29.700 -0.000 0.000 0.750 11 E HN 0.307 nan 8.360 nan 0.000 0.452 12 I N 0.969 121.544 120.570 0.008 0.000 2.226 12 I HA -0.282 3.889 4.170 0.002 0.000 0.245 12 I C 2.435 178.569 176.117 0.028 0.000 1.100 12 I CA 0.786 62.093 61.300 0.013 0.000 1.374 12 I CB -0.184 37.822 38.000 0.010 0.000 1.057 12 I HN 0.209 nan 8.210 nan 0.000 0.413 13 L N 0.403 121.642 121.223 0.026 0.000 2.042 13 L HA -0.254 4.087 4.340 0.002 0.000 0.210 13 L C 2.826 179.738 176.870 0.070 0.000 1.076 13 L CA 1.911 56.773 54.840 0.037 0.000 0.749 13 L CB -0.695 41.369 42.059 0.010 0.000 0.893 13 L HN 0.396 nan 8.230 nan 0.000 0.432 14 S N -0.532 115.203 115.700 0.059 0.000 2.387 14 S HA -0.182 4.289 4.470 0.002 0.000 0.226 14 S C 1.978 176.670 174.600 0.153 0.000 1.026 14 S CA 0.842 59.105 58.200 0.106 0.000 0.972 14 S CB -0.191 63.048 63.200 0.064 0.000 0.814 14 S HN 0.322 nan 8.310 nan 0.000 0.477 15 K N 0.958 121.405 120.400 0.078 0.000 2.057 15 K HA 0.111 4.432 4.320 0.002 0.000 0.207 15 K C 2.142 178.798 176.600 0.093 0.000 1.049 15 K CA 1.521 57.828 56.287 0.033 0.000 0.931 15 K CB -0.474 32.015 32.500 -0.018 0.000 0.714 15 K HN 0.347 nan 8.250 nan 0.000 0.440 16 L N -0.281 121.004 121.223 0.103 0.000 2.083 16 L HA -0.223 4.118 4.340 0.002 0.000 0.209 16 L C 2.412 179.386 176.870 0.174 0.000 1.083 16 L CA 1.168 56.079 54.840 0.117 0.000 0.752 16 L CB -0.405 41.708 42.059 0.089 0.000 0.899 16 L HN 0.233 nan 8.230 nan 0.000 0.433 17 Y N 0.070 120.409 120.300 0.066 0.000 2.200 17 Y HA -0.308 4.243 4.550 0.001 0.000 0.290 17 Y C 2.951 178.905 175.900 0.089 0.000 1.137 17 Y CA 1.994 60.131 58.100 0.060 0.000 1.163 17 Y CB -0.409 38.078 38.460 0.046 0.000 0.988 17 Y HN 0.274 nan 8.280 nan 0.000 0.518 18 H N 0.346 119.426 119.070 0.015 0.000 2.293 18 H HA -0.176 4.380 4.556 0.001 0.000 0.300 18 H C 2.188 177.458 175.328 -0.095 0.000 1.082 18 H CA 2.423 58.424 56.048 -0.079 0.000 1.308 18 H CB -0.781 28.981 29.762 -0.000 0.000 1.375 18 H HN 0.470 nan 8.280 nan 0.000 0.495 19 I N 0.348 121.200 120.570 0.469 0.000 2.194 19 I HA -0.355 3.816 4.170 0.002 0.000 0.246 19 I C 3.083 179.189 176.117 -0.018 0.000 1.093 19 I CA 1.328 62.758 61.300 0.216 0.000 1.355 19 I CB -0.517 37.590 38.000 0.179 0.000 1.046 19 I HN 0.308 nan 8.210 nan 0.000 0.413 20 C N 0.757 120.038 119.300 -0.032 0.000 2.413 20 C HA -0.174 4.287 4.460 0.002 0.000 0.276 20 C C 2.647 177.532 174.990 -0.175 0.000 1.248 20 C CA 1.093 60.062 59.018 -0.082 0.000 1.742 20 C CB -1.424 26.290 27.740 -0.043 0.000 2.017 20 C HN 0.560 nan 8.230 nan 0.000 0.481 21 N N 0.692 119.209 118.700 -0.305 0.000 2.142 21 N HA -0.094 4.647 4.740 0.002 0.000 0.186 21 N C 1.810 177.173 175.510 -0.245 0.000 1.023 21 N CA 1.178 54.038 53.050 -0.317 0.000 0.852 21 N CB -0.542 37.693 38.487 -0.420 0.000 0.998 21 N HN 0.544 nan 8.380 nan 0.000 0.424 22 E N 1.049 121.075 120.200 -0.290 0.000 2.077 22 E HA -0.038 4.313 4.350 0.002 0.000 0.193 22 E C 2.347 178.877 176.600 -0.117 0.000 0.989 22 E CA 0.514 56.784 56.400 -0.216 0.000 0.800 22 E CB -0.534 29.027 29.700 -0.231 0.000 0.746 22 E HN 0.415 nan 8.360 nan 0.000 0.452 23 L N -0.243 120.925 121.223 -0.092 0.000 2.141 23 L HA -0.030 4.311 4.340 0.002 0.000 0.209 23 L C 2.663 179.500 176.870 -0.056 0.000 1.094 23 L CA 1.126 55.933 54.840 -0.055 0.000 0.763 23 L CB -0.448 41.590 42.059 -0.035 0.000 0.908 23 L HN 0.275 nan 8.230 nan 0.000 0.437 24 A N -0.262 122.514 122.820 -0.074 0.000 1.970 24 A HA -0.149 4.172 4.320 0.002 0.000 0.216 24 A C 2.464 180.012 177.584 -0.060 0.000 1.170 24 A CA 0.868 52.867 52.037 -0.062 0.000 0.645 24 A CB -0.416 18.542 19.000 -0.071 0.000 0.816 24 A HN 0.267 nan 8.150 nan 0.000 0.447 25 R N 0.149 120.604 120.500 -0.076 0.000 2.081 25 R HA -0.075 4.266 4.340 0.002 0.000 0.235 25 R C 1.853 178.124 176.300 -0.048 0.000 1.131 25 R CA 1.677 57.738 56.100 -0.064 0.000 0.960 25 R CB -0.426 29.826 30.300 -0.080 0.000 0.856 25 R HN 0.544 nan 8.270 nan 0.000 0.436 26 I N 1.057 121.599 120.570 -0.047 0.000 2.179 26 I HA -0.304 3.867 4.170 0.002 0.000 0.242 26 I C 2.703 178.805 176.117 -0.026 0.000 1.088 26 I CA 1.511 62.791 61.300 -0.033 0.000 1.357 26 I CB -0.314 37.669 38.000 -0.029 0.000 1.051 26 I HN 0.238 nan 8.210 nan 0.000 0.409 27 K N 1.388 121.772 120.400 -0.028 0.000 2.032 27 K HA -0.268 4.053 4.320 0.002 0.000 0.209 27 K C 2.278 178.866 176.600 -0.020 0.000 1.048 27 K CA 1.656 57.930 56.287 -0.022 0.000 0.927 27 K CB -0.108 32.379 32.500 -0.021 0.000 0.712 27 K HN 0.100 nan 8.250 nan 0.000 0.441 28 K N 0.833 121.218 120.400 -0.025 0.000 2.044 28 K HA -0.190 4.131 4.320 0.002 0.000 0.210 28 K C 2.127 178.715 176.600 -0.019 0.000 1.049 28 K CA 1.738 58.012 56.287 -0.022 0.000 0.927 28 K CB -0.202 32.282 32.500 -0.027 0.000 0.713 28 K HN 0.203 nan 8.250 nan 0.000 0.443 29 L N 0.899 122.110 121.223 -0.021 0.000 2.046 29 L HA -0.189 4.152 4.340 0.002 0.000 0.208 29 L C 2.513 179.375 176.870 -0.014 0.000 1.077 29 L CA 0.946 55.775 54.840 -0.017 0.000 0.747 29 L CB -0.337 41.711 42.059 -0.019 0.000 0.896 29 L HN 0.239 nan 8.230 nan 0.000 0.432 30 L N -0.563 120.652 121.223 -0.014 0.000 2.141 30 L HA -0.113 4.228 4.340 0.002 0.000 0.209 30 L C 2.498 179.362 176.870 -0.010 0.000 1.094 30 L CA 1.221 56.054 54.840 -0.011 0.000 0.763 30 L CB -0.869 41.184 42.059 -0.011 0.000 0.908 30 L HN 0.313 nan 8.230 nan 0.000 0.437 31 G N -0.879 107.914 108.800 -0.010 0.000 2.650 31 G HA2 -0.041 3.920 3.960 0.002 0.000 0.214 31 G HA3 -0.041 3.920 3.960 0.002 0.000 0.214 31 G C 0.618 175.514 174.900 -0.008 0.000 1.136 31 G CA 0.052 45.147 45.100 -0.009 0.000 0.789 31 G HN 0.340 nan 8.290 nan 0.000 0.536 32 E N 0.000 120.195 120.200 -0.009 0.000 0.000 32 E HA 0.000 4.351 4.350 0.002 0.000 0.000 32 E CA 0.000 56.395 56.400 -0.008 0.000 0.000 32 E CB 0.000 29.694 29.700 -0.009 0.000 0.000 32 E HN 0.000 nan 8.360 nan 0.000 0.000