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 2d2c_1_S DATA FIRST_RESID 2 DATA SEQUENCE MTEEMLYAAL LSFGLIFVGW GLGVLLLKIQ GAEKE 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.294 176.300 -0.010 0.000 1.140 2 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 2 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 3 T N -0.782 113.766 114.554 -0.010 0.000 2.837 3 T HA 0.015 4.365 4.350 -0.000 0.000 0.242 3 T C 1.509 176.206 174.700 -0.006 0.000 1.044 3 T CA 1.378 63.475 62.100 -0.004 0.000 1.202 3 T CB -0.508 68.358 68.868 -0.003 0.000 0.905 3 T HN 0.479 nan 8.240 nan 0.000 0.413 4 E N 2.172 122.361 120.200 -0.017 0.000 2.332 4 E HA -0.437 3.913 4.350 -0.000 0.000 0.243 4 E C 1.853 178.411 176.600 -0.071 0.000 1.088 4 E CA 2.265 58.643 56.400 -0.036 0.000 1.048 4 E CB -0.947 28.720 29.700 -0.055 0.000 0.911 4 E HN 0.667 nan 8.360 nan 0.000 0.487 5 E N 1.009 121.148 120.200 -0.102 0.000 2.035 5 E HA -0.264 4.086 4.350 -0.000 0.000 0.204 5 E C 2.255 178.824 176.600 -0.051 0.000 1.025 5 E CA 2.777 59.079 56.400 -0.163 0.000 0.835 5 E CB -0.458 29.183 29.700 -0.099 0.000 0.764 5 E HN 0.681 nan 8.360 nan 0.000 0.457 6 M N 0.133 119.762 119.600 0.049 0.000 2.236 6 M HA 0.099 4.579 4.480 -0.000 0.000 0.266 6 M C 2.172 178.577 176.300 0.175 0.000 1.070 6 M CA 1.365 56.745 55.300 0.133 0.000 1.137 6 M CB -0.627 32.014 32.600 0.069 0.000 1.378 6 M HN 0.109 nan 8.290 nan 0.000 0.426 7 L N 0.413 121.704 121.223 0.113 0.000 2.151 7 L HA -0.246 4.094 4.340 -0.000 0.000 0.215 7 L C 2.682 179.657 176.870 0.176 0.000 1.084 7 L CA 1.997 56.898 54.840 0.102 0.000 0.764 7 L CB -0.449 41.645 42.059 0.059 0.000 0.891 7 L HN 0.656 nan 8.230 nan 0.000 0.435 8 Y N -2.327 117.973 120.300 -0.001 0.000 2.420 8 Y HA 0.173 4.723 4.550 -0.000 0.000 0.292 8 Y C 2.191 178.095 175.900 0.006 0.000 1.119 8 Y CA 0.433 58.536 58.100 0.004 0.000 1.229 8 Y CB -0.461 38.001 38.460 0.004 0.000 1.026 8 Y HN 0.090 nan 8.280 nan 0.000 0.554 9 A N 1.567 124.497 122.820 0.184 0.000 2.119 9 A HA 0.111 4.431 4.320 -0.000 0.000 0.217 9 A C 2.170 179.724 177.584 -0.051 0.000 1.153 9 A CA 1.080 53.053 52.037 -0.106 0.000 0.692 9 A CB -0.933 18.139 19.000 0.120 0.000 0.799 9 A HN 0.677 nan 8.150 nan 0.000 0.458 10 A N 0.775 123.604 122.820 0.015 0.000 1.889 10 A HA 0.124 4.444 4.320 -0.000 0.000 0.209 10 A C 1.814 179.404 177.584 0.009 0.000 1.315 10 A CA 1.431 53.471 52.037 0.006 0.000 0.611 10 A CB -1.154 17.848 19.000 0.003 0.000 0.950 10 A HN 0.834 nan 8.150 nan 0.000 0.477 11 L N -0.126 121.106 121.223 0.015 0.000 2.283 11 L HA -0.211 4.129 4.340 -0.000 0.000 0.217 11 L C 2.176 179.067 176.870 0.034 0.000 1.104 11 L CA 1.633 56.517 54.840 0.074 0.000 0.772 11 L CB -1.835 40.257 42.059 0.055 0.000 0.899 11 L HN 0.498 nan 8.230 nan 0.000 0.439 12 L N 0.198 121.381 121.223 -0.066 0.000 1.934 12 L HA -0.347 3.993 4.340 -0.000 0.000 0.227 12 L C 2.919 179.722 176.870 -0.113 0.000 1.084 12 L CA 2.440 57.183 54.840 -0.163 0.000 0.790 12 L CB -0.499 41.365 42.059 -0.326 0.000 0.896 12 L HN 0.652 nan 8.230 nan 0.000 0.437 13 S N -0.239 115.410 115.700 -0.086 0.000 2.359 13 S HA -0.357 4.113 4.470 -0.000 0.000 0.222 13 S C 1.976 176.531 174.600 -0.075 0.000 1.038 13 S CA 1.692 59.852 58.200 -0.065 0.000 1.051 13 S CB -1.563 61.621 63.200 -0.026 0.000 0.944 13 S HN 0.525 nan 8.310 nan 0.000 0.433 14 F N 3.617 123.467 119.950 -0.167 0.000 2.167 14 F HA -0.129 4.398 4.527 -0.000 0.000 0.301 14 F C 2.226 177.767 175.800 -0.433 0.000 1.066 14 F CA 1.303 59.165 58.000 -0.229 0.000 1.285 14 F CB -1.071 37.822 39.000 -0.178 0.000 1.032 14 F HN 0.307 nan 8.300 nan 0.000 0.495 15 G N 0.467 108.989 108.800 -0.464 0.000 2.404 15 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.214 15 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.214 15 G C 1.528 176.091 174.900 -0.563 0.000 1.189 15 G CA 0.667 45.378 45.100 -0.648 0.000 0.789 15 G HN 0.321 nan 8.290 nan 0.000 0.533 16 L N 1.366 122.410 121.223 -0.298 0.000 2.351 16 L HA -0.099 4.241 4.340 -0.000 0.000 0.220 16 L C 2.737 179.529 176.870 -0.129 0.000 1.127 16 L CA 0.923 55.665 54.840 -0.163 0.000 0.786 16 L CB -0.953 41.044 42.059 -0.104 0.000 0.914 16 L HN 0.215 nan 8.230 nan 0.000 0.443 17 I N -1.263 119.150 120.570 -0.261 0.000 2.361 17 I HA -0.275 3.895 4.170 -0.000 0.000 0.251 17 I C 2.526 178.783 176.117 0.234 0.000 1.133 17 I CA 1.423 62.664 61.300 -0.099 0.000 1.413 17 I CB -1.276 36.583 38.000 -0.236 0.000 1.073 17 I HN 0.188 nan 8.210 nan 0.000 0.424 18 F N 0.288 120.235 119.950 -0.005 0.000 2.179 18 F HA -0.056 4.471 4.527 -0.000 0.000 0.292 18 F C 2.636 178.494 175.800 0.096 0.000 1.089 18 F CA 0.161 58.267 58.000 0.177 0.000 1.295 18 F CB -0.642 38.410 39.000 0.086 0.000 1.041 18 F HN -0.224 nan 8.300 nan 0.000 0.487 19 V N 1.102 121.121 119.914 0.175 0.000 2.265 19 V HA -0.406 3.714 4.120 -0.000 0.000 0.259 19 V C 2.481 178.624 176.094 0.082 0.000 1.084 19 V CA 2.350 64.695 62.300 0.076 0.000 1.076 19 V CB -1.478 30.347 31.823 0.005 0.000 0.680 19 V HN 0.567 nan 8.190 nan 0.000 0.452 20 G N -2.593 106.273 108.800 0.109 0.000 2.408 20 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.213 20 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.213 20 G C 1.195 176.193 174.900 0.163 0.000 1.177 20 G CA 0.616 45.779 45.100 0.104 0.000 0.802 20 G HN 0.571 nan 8.290 nan 0.000 0.533 21 W N 2.414 123.733 121.300 0.032 0.000 2.274 21 W HA -0.183 4.477 4.660 0.000 0.000 0.314 21 W C 2.195 178.717 176.519 0.005 0.000 1.254 21 W CA 2.074 59.433 57.345 0.023 0.000 1.265 21 W CB -0.741 28.745 29.460 0.043 0.000 1.141 21 W HN 0.138 nan 8.180 nan 0.000 0.505 22 G N 0.719 109.427 108.800 -0.152 0.000 2.604 22 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.216 22 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.216 22 G C 1.653 176.440 174.900 -0.188 0.000 1.265 22 G CA 2.154 47.058 45.100 -0.327 0.000 0.804 22 G HN 0.372 nan 8.290 nan 0.000 0.579 23 L N 1.087 122.261 121.223 -0.080 0.000 2.011 23 L HA -0.227 4.113 4.340 -0.000 0.000 0.225 23 L C 3.191 180.039 176.870 -0.036 0.000 1.084 23 L CA 1.673 56.486 54.840 -0.046 0.000 0.791 23 L CB -1.434 40.618 42.059 -0.012 0.000 0.898 23 L HN 0.376 nan 8.230 nan 0.000 0.440 24 G N -0.061 108.740 108.800 0.001 0.000 2.597 24 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.222 24 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.222 24 G C 1.486 176.383 174.900 -0.005 0.000 1.135 24 G CA 1.581 46.698 45.100 0.029 0.000 0.759 24 G HN 0.294 nan 8.290 nan 0.000 0.595 25 V N 0.715 120.588 119.914 -0.068 0.000 2.346 25 V HA -0.003 4.117 4.120 -0.000 0.000 0.244 25 V C 2.637 178.682 176.094 -0.082 0.000 1.037 25 V CA 1.341 63.585 62.300 -0.093 0.000 1.029 25 V CB -0.594 31.106 31.823 -0.206 0.000 0.663 25 V HN 0.389 nan 8.190 nan 0.000 0.454 26 L N 0.063 121.229 121.223 -0.096 0.000 2.081 26 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 26 L C 2.192 179.034 176.870 -0.046 0.000 1.080 26 L CA 1.570 56.366 54.840 -0.074 0.000 0.754 26 L CB -0.188 41.827 42.059 -0.072 0.000 0.893 26 L HN 0.262 nan 8.230 nan 0.000 0.433 27 L N -0.470 120.733 121.223 -0.033 0.000 2.456 27 L HA -0.151 4.189 4.340 -0.000 0.000 0.224 27 L C 2.165 179.025 176.870 -0.017 0.000 1.148 27 L CA 1.267 56.096 54.840 -0.019 0.000 0.825 27 L CB -1.296 40.758 42.059 -0.009 0.000 0.937 27 L HN 0.336 nan 8.230 nan 0.000 0.450 28 L N -0.582 120.627 121.223 -0.023 0.000 2.127 28 L HA -0.058 4.282 4.340 -0.000 0.000 0.203 28 L C 2.041 178.899 176.870 -0.021 0.000 1.080 28 L CA 0.471 55.300 54.840 -0.018 0.000 0.768 28 L CB -0.370 41.678 42.059 -0.017 0.000 0.924 28 L HN 0.192 nan 8.230 nan 0.000 0.444 29 K N 1.021 121.403 120.400 -0.029 0.000 2.720 29 K HA -0.049 4.271 4.320 -0.000 0.000 0.206 29 K C 1.114 177.701 176.600 -0.021 0.000 1.000 29 K CA 0.463 56.733 56.287 -0.028 0.000 1.067 29 K CB 0.014 32.492 32.500 -0.035 0.000 0.861 29 K HN 0.403 nan 8.250 nan 0.000 0.492 30 I N -0.592 119.967 120.570 -0.018 0.000 4.530 30 I HA -0.070 4.100 4.170 -0.000 0.000 0.318 30 I C 0.681 176.792 176.117 -0.010 0.000 1.257 30 I CA -0.124 61.168 61.300 -0.014 0.000 1.301 30 I CB 0.563 38.555 38.000 -0.013 0.000 1.297 30 I HN 0.084 nan 8.210 nan 0.000 0.451 31 Q N 1.063 120.858 119.800 -0.008 0.000 2.110 31 Q HA 0.464 4.804 4.340 -0.000 0.000 0.232 31 Q C 0.444 176.441 176.000 -0.004 0.000 0.810 31 Q CA -0.181 55.619 55.803 -0.005 0.000 1.083 31 Q CB 0.757 29.492 28.738 -0.003 0.000 1.193 31 Q HN 0.259 nan 8.270 nan 0.000 0.471 32 G N -0.439 108.358 108.800 -0.005 0.000 2.970 32 G HA2 0.187 4.147 3.960 -0.000 0.000 0.249 32 G HA3 0.187 4.147 3.960 -0.000 0.000 0.249 32 G C -0.044 174.855 174.900 -0.002 0.000 1.113 32 G CA -0.185 44.912 45.100 -0.004 0.000 1.119 32 G HN 0.771 nan 8.290 nan 0.000 0.552 33 A N 0.088 122.905 122.820 -0.004 0.000 3.068 33 A HA 1.029 5.349 4.320 -0.000 0.000 0.229 33 A C 0.423 178.006 177.584 -0.001 0.000 1.561 33 A CA -0.047 51.989 52.037 -0.001 0.000 0.876 33 A CB 1.053 20.051 19.000 -0.003 0.000 1.700 33 A HN 0.677 nan 8.150 nan 0.000 0.535 34 E N -1.787 118.413 120.200 0.000 0.000 2.445 34 E HA 0.368 4.718 4.350 -0.000 0.000 0.279 34 E C -1.510 175.091 176.600 0.000 0.000 1.018 34 E CA -0.483 55.917 56.400 0.000 0.000 0.816 34 E CB 1.824 31.525 29.700 0.003 0.000 1.356 34 E HN 0.588 nan 8.360 nan 0.000 0.462 35 K N 0.767 121.167 120.400 -0.001 0.000 3.123 35 K HA 0.389 4.709 4.320 -0.000 0.000 0.209 35 K C -0.421 176.180 176.600 0.002 0.000 1.132 35 K CA -0.357 55.930 56.287 -0.001 0.000 0.992 35 K CB 0.696 33.193 32.500 -0.006 0.000 0.773 35 K HN 0.147 nan 8.250 nan 0.000 0.458 36 E N 0.000 120.203 120.200 0.004 0.000 0.000 36 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 36 E CA 0.000 56.403 56.400 0.005 0.000 0.000 36 E CB 0.000 29.703 29.700 0.005 0.000 0.000 36 E HN 0.000 nan 8.360 nan 0.000 0.000