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 1e0m_1_A DATA FIRST_RESID 1 DATA SEQUENCE SMGLPPGWDE YKTHNGKTYY YNHNTKTSTW TDPRMSS 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 S HA 0.000 4.474 4.470 0.006 0.000 0.327 1 S C 0.000 174.602 174.600 0.003 0.000 1.055 1 S CA 0.000 58.202 58.200 0.004 0.000 1.107 1 S CB 0.000 63.201 63.200 0.001 0.000 0.593 2 M N 3.010 122.615 119.600 0.008 0.000 2.573 2 M HA -0.308 4.181 4.480 0.015 0.000 0.184 2 M C -0.487 175.815 176.300 0.003 0.000 0.953 2 M CA 0.193 55.498 55.300 0.008 0.000 0.592 2 M CB -0.589 32.014 32.600 0.005 0.000 1.151 2 M HN 0.302 8.599 8.290 0.011 0.000 0.850 3 G N -0.503 108.302 108.800 0.008 0.000 2.561 3 G HA2 -0.068 3.896 3.960 0.007 0.000 0.208 3 G HA3 -0.068 3.883 3.960 -0.015 0.000 0.208 3 G C -0.988 173.906 174.900 -0.010 0.000 1.510 3 G CA -0.265 44.833 45.100 -0.002 0.000 0.941 3 G HN -0.130 8.170 8.290 0.016 0.000 0.478 4 L N -0.073 121.159 121.223 0.014 0.000 2.452 4 L HA 0.080 4.382 4.340 -0.062 0.000 0.267 4 L C -1.633 175.280 176.870 0.072 0.000 1.188 4 L CA -1.435 53.418 54.840 0.021 0.000 0.821 4 L CB -0.579 41.543 42.059 0.105 0.000 1.102 4 L HN -0.218 8.034 8.230 0.037 0.000 0.470 5 P HA 0.040 4.502 4.420 0.071 0.000 0.270 5 P C -0.880 176.482 177.300 0.103 0.000 1.216 5 P CA -0.787 62.389 63.100 0.128 0.000 0.788 5 P CB -0.423 31.434 31.700 0.262 0.000 0.883 6 P HA -0.118 4.331 4.420 0.048 0.000 0.236 6 P C -0.831 176.458 177.300 -0.018 0.000 1.172 6 P CA 1.425 64.543 63.100 0.030 0.000 0.759 6 P CB 0.013 31.725 31.700 0.021 0.000 0.843 7 G N -4.405 104.324 108.800 -0.119 0.000 3.146 7 G HA2 0.098 3.754 3.960 -0.506 0.000 0.238 7 G HA3 0.098 3.805 3.960 -0.421 0.000 0.238 7 G C -1.945 172.456 174.900 -0.832 0.000 1.022 7 G CA -0.074 44.738 45.100 -0.481 0.000 0.880 7 G HN -0.049 8.106 8.290 -0.026 0.119 0.533 8 W N 1.036 122.159 121.300 -0.295 0.000 2.316 8 W HA 0.443 5.219 4.660 -0.244 -0.263 0.308 8 W C -1.000 175.522 176.519 0.005 0.000 1.106 8 W CA -0.223 57.021 57.345 -0.169 0.000 1.262 8 W CB 0.832 30.232 29.460 -0.100 0.000 1.233 8 W HN -0.543 7.560 8.180 0.079 0.124 0.447 9 D N 2.504 123.112 120.400 0.348 0.000 2.433 9 D HA 0.352 5.132 4.640 0.234 0.000 0.236 9 D C -1.154 175.270 176.300 0.207 0.000 1.026 9 D CA -1.347 52.833 54.000 0.299 0.000 0.884 9 D CB 4.278 45.306 40.800 0.379 0.000 1.384 9 D HN 0.300 8.860 8.370 0.317 0.000 0.477 10 E N -0.762 119.399 120.200 -0.065 0.000 2.191 10 E HA 0.277 4.456 4.350 -0.506 -0.132 0.278 10 E C -1.164 175.081 176.600 -0.592 0.000 0.972 10 E CA -0.658 55.510 56.400 -0.387 0.000 0.804 10 E CB 1.425 30.901 29.700 -0.374 0.000 1.110 10 E HN 0.235 8.539 8.360 -0.095 0.000 0.394 11 Y N 1.913 121.962 120.300 -0.419 0.000 2.521 11 Y HA 0.072 4.528 4.550 -0.156 0.000 0.332 11 Y C -1.931 173.878 175.900 -0.152 0.000 1.121 11 Y CA -0.876 57.061 58.100 -0.272 0.000 1.037 11 Y CB 5.130 43.428 38.460 -0.270 0.000 1.330 11 Y HN 0.321 8.286 8.280 -0.524 0.000 0.452 12 K N 2.847 123.353 120.400 0.177 0.000 2.227 12 K HA 0.365 4.972 4.320 0.159 -0.192 0.280 12 K C 0.054 176.772 176.600 0.197 0.000 1.041 12 K CA -0.953 55.430 56.287 0.160 0.000 0.905 12 K CB 1.175 33.725 32.500 0.084 0.000 1.068 12 K HN 0.096 8.475 8.250 0.216 0.000 0.470 13 T N 5.835 120.492 114.554 0.172 0.000 3.051 13 T HA -0.027 4.312 4.350 -0.018 0.000 0.356 13 T C 1.512 176.183 174.700 -0.047 0.000 1.204 13 T CA -0.883 61.190 62.100 -0.045 0.000 0.990 13 T CB 0.235 68.927 68.868 -0.294 0.000 1.628 13 T HN 0.309 8.670 8.240 0.201 0.000 0.550 14 H N 0.231 119.284 119.070 -0.027 0.000 2.253 14 H HA -0.236 4.309 4.556 -0.018 0.000 0.296 14 H C 1.376 176.682 175.328 -0.036 0.000 1.067 14 H CA 2.775 58.803 56.048 -0.034 0.000 1.245 14 H CB -0.599 29.130 29.762 -0.055 0.000 1.364 14 H HN 0.190 8.010 8.280 -0.767 0.000 0.494 15 N N -1.631 117.106 118.700 0.062 0.000 2.205 15 N HA -0.145 4.604 4.740 0.016 0.000 0.186 15 N C 0.405 175.912 175.510 -0.005 0.000 1.015 15 N CA 0.731 53.782 53.050 0.001 0.000 0.862 15 N CB 0.299 38.751 38.487 -0.058 0.000 0.986 15 N HN -0.157 8.247 8.380 0.040 0.000 0.429 16 G N -4.057 104.739 108.800 -0.006 0.000 2.147 16 G HA2 -0.282 3.684 3.960 0.011 0.000 0.128 16 G HA3 -0.282 3.782 3.960 0.035 -0.083 0.128 16 G C -1.535 173.368 174.900 0.006 0.000 1.026 16 G CA -0.489 44.618 45.100 0.012 0.000 0.693 16 G HN -0.133 8.036 8.290 -0.021 0.108 0.499 17 K N 0.805 121.192 120.400 -0.021 0.000 2.349 17 K HA 0.058 4.379 4.320 0.001 0.000 0.288 17 K C -0.404 176.259 176.600 0.105 0.000 1.058 17 K CA -0.454 55.832 56.287 -0.002 0.000 0.953 17 K CB -0.093 32.319 32.500 -0.147 0.000 0.997 17 K HN -0.441 7.918 8.250 -0.059 -0.144 0.477 18 T N 8.420 123.009 114.554 0.057 0.000 4.280 18 T HA -0.150 4.208 4.350 -0.050 -0.038 0.245 18 T C -0.961 173.653 174.700 -0.142 0.000 1.100 18 T CA 0.190 62.250 62.100 -0.067 0.000 1.137 18 T CB -1.977 66.803 68.868 -0.147 0.000 1.296 18 T HN 0.391 8.661 8.240 0.050 0.000 0.998 19 Y N 4.461 124.760 120.300 -0.001 0.000 2.319 19 Y HA -0.036 4.750 4.550 0.323 -0.043 0.328 19 Y C -2.100 173.842 175.900 0.071 0.000 1.133 19 Y CA -1.755 56.466 58.100 0.201 0.000 1.265 19 Y CB 0.623 39.380 38.460 0.495 0.000 1.218 19 Y HN -0.040 8.425 8.280 0.371 0.037 0.508 20 Y N 3.781 124.252 120.300 0.284 0.000 2.323 20 Y HA 0.823 5.727 4.550 0.139 -0.271 0.331 20 Y C -0.974 175.284 175.900 0.598 0.000 1.092 20 Y CA -1.911 56.379 58.100 0.316 0.000 1.150 20 Y CB 1.422 40.072 38.460 0.317 0.000 1.200 20 Y HN 0.594 9.270 8.280 0.661 0.000 0.472 21 Y N 2.692 123.223 120.300 0.386 0.000 2.462 21 Y HA 0.795 5.683 4.550 0.145 -0.252 0.346 21 Y C -2.135 173.497 175.900 -0.448 0.000 0.976 21 Y CA -2.804 55.364 58.100 0.113 0.000 1.044 21 Y CB 4.428 43.027 38.460 0.232 0.000 1.230 21 Y HN 0.788 9.365 8.280 0.496 0.000 0.455 22 N N 6.443 124.099 118.700 -1.741 0.000 2.444 22 N HA 0.515 4.340 4.740 -1.855 -0.198 0.262 22 N C -0.004 174.643 175.510 -1.439 0.000 0.974 22 N CA -1.478 50.422 53.050 -1.916 0.000 0.933 22 N CB 2.058 39.236 38.487 -2.181 0.000 1.137 22 N HN 0.357 7.645 8.380 -1.620 0.120 0.498 23 H N 6.077 124.682 119.070 -0.774 0.000 2.536 23 H HA 0.100 4.380 4.556 -0.461 0.000 0.276 23 H C 0.350 175.505 175.328 -0.287 0.000 1.019 23 H CA 0.206 56.004 56.048 -0.418 0.000 1.159 23 H CB -0.601 29.080 29.762 -0.135 0.000 1.373 23 H HN 0.242 7.424 8.280 -1.829 0.000 0.584 24 N N -1.173 117.307 118.700 -0.366 0.000 2.414 24 N HA 0.026 4.688 4.740 -0.130 0.000 0.177 24 N C 0.674 176.070 175.510 -0.191 0.000 1.062 24 N CA 1.558 54.475 53.050 -0.222 0.000 0.890 24 N CB 0.773 39.125 38.487 -0.224 0.000 1.070 24 N HN 0.065 8.114 8.380 -0.612 -0.036 0.454 25 T N -4.613 109.777 114.554 -0.274 0.000 3.262 25 T HA 0.043 4.323 4.350 -0.116 0.000 0.300 25 T C -0.590 173.996 174.700 -0.190 0.000 0.959 25 T CA -0.719 61.272 62.100 -0.182 0.000 0.936 25 T CB 1.839 70.623 68.868 -0.140 0.000 1.169 25 T HN -0.622 7.489 8.240 -0.433 -0.130 0.532 26 K N -1.189 119.036 120.400 -0.291 0.000 4.387 26 K HA -0.386 3.812 4.320 -0.361 -0.094 0.290 26 K C -1.468 175.041 176.600 -0.153 0.000 0.936 26 K CA 0.976 57.147 56.287 -0.192 0.000 0.890 26 K CB -3.383 29.146 32.500 0.048 0.000 1.617 26 K HN -0.321 7.703 8.250 -0.378 0.000 0.437 27 T N 2.255 116.537 114.554 -0.453 0.000 2.864 27 T HA 0.236 4.594 4.350 0.014 0.000 0.310 27 T C -0.951 173.800 174.700 0.084 0.000 1.040 27 T CA -0.555 61.447 62.100 -0.164 0.000 0.977 27 T CB 1.078 69.844 68.868 -0.169 0.000 0.976 27 T HN -0.112 7.431 8.240 -0.981 0.109 0.459 28 S N 7.628 123.543 115.700 0.357 0.000 2.422 28 S HA 0.428 5.381 4.470 0.805 0.000 0.308 28 S C -0.825 173.873 174.600 0.163 0.000 1.097 28 S CA -0.984 57.514 58.200 0.495 0.000 1.099 28 S CB 1.166 64.574 63.200 0.347 0.000 0.976 28 S HN 0.573 9.033 8.310 0.250 0.000 0.471 29 T N 3.263 117.973 114.554 0.261 0.000 2.821 29 T HA 0.363 4.101 4.350 -1.020 0.000 0.306 29 T C -1.509 173.284 174.700 0.153 0.000 1.313 29 T CA -1.325 60.627 62.100 -0.246 0.000 1.012 29 T CB 2.232 71.021 68.868 -0.132 0.000 1.298 29 T HN 0.489 9.105 8.240 0.627 0.000 0.502 30 W N -0.932 120.569 121.300 0.335 0.000 3.114 30 W HA 0.182 5.080 4.660 0.396 0.000 0.279 30 W C -0.369 176.372 176.519 0.370 0.000 1.277 30 W CA -1.378 56.167 57.345 0.334 0.000 1.630 30 W CB 0.569 30.151 29.460 0.204 0.000 1.087 30 W HN 0.245 7.700 8.180 -1.208 0.000 0.637 31 T N 2.227 116.934 114.554 0.254 0.000 2.913 31 T HA -0.012 4.445 4.350 0.178 0.000 0.297 31 T C -0.405 174.234 174.700 -0.102 0.000 1.029 31 T CA 0.259 62.423 62.100 0.106 0.000 1.104 31 T CB 0.856 69.695 68.868 -0.048 0.000 0.964 31 T HN -0.838 7.370 8.240 0.020 0.045 0.532 32 D N 3.172 123.371 120.400 -0.334 0.000 2.417 32 D HA 0.049 3.502 4.640 -1.978 0.000 0.250 32 D C 0.076 175.906 176.300 -0.783 0.000 1.166 32 D CA -1.677 51.784 54.000 -0.898 0.000 0.881 32 D CB 1.793 42.265 40.800 -0.547 0.000 1.164 32 D HN 0.222 8.505 8.370 -0.145 0.000 0.467 33 P HA -0.066 3.641 4.420 -1.187 0.000 0.221 33 P C 0.153 177.025 177.300 -0.714 0.000 1.150 33 P CA 1.683 64.082 63.100 -1.169 0.000 0.800 33 P CB 0.686 31.256 31.700 -1.883 0.000 0.787 34 R N -4.579 115.596 120.500 -0.541 0.000 2.120 34 R HA -0.225 3.940 4.340 -0.292 0.000 0.234 34 R C 1.034 177.173 176.300 -0.267 0.000 1.123 34 R CA 1.940 57.841 56.100 -0.331 0.000 0.975 34 R CB -0.383 29.765 30.300 -0.253 0.000 0.866 34 R HN 0.257 8.130 8.270 -0.611 0.031 0.446 35 M N -1.761 117.665 119.600 -0.289 0.000 2.119 35 M HA 0.006 4.388 4.480 -0.163 0.000 0.230 35 M C 0.679 176.859 176.300 -0.201 0.000 1.199 35 M CA 1.875 57.051 55.300 -0.206 0.000 1.142 35 M CB 1.459 33.952 32.600 -0.177 0.000 1.151 35 M HN -0.787 7.154 8.290 -0.366 0.129 0.439 36 S N -2.635 112.937 115.700 -0.214 0.000 2.590 36 S HA 0.163 4.514 4.470 -0.197 0.000 0.286 36 S C -1.896 172.594 174.600 -0.184 0.000 1.147 36 S CA 0.086 58.178 58.200 -0.181 0.000 0.963 36 S CB 0.600 63.730 63.200 -0.116 0.000 1.124 36 S HN -0.007 8.166 8.310 -0.229 0.000 0.458 37 S N 0.000 115.578 115.700 -0.203 0.000 2.498 37 S HA 0.000 4.393 4.470 -0.129 0.000 0.327 37 S CA 0.000 58.101 58.200 -0.165 0.000 1.107 37 S CB 0.000 63.049 63.200 -0.251 0.000 0.593 37 S HN 0.000 8.181 8.310 -0.215 0.000 0.517