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 2wh9_1_A DATA FIRST_RESID 1 DATA SEQUENCE EGEcGGFWWK cGSGKPAccP KYVcSPKWGL cNFPMP 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 E HA 0.000 4.367 4.350 0.028 0.000 0.291 1 E C 0.000 176.609 176.600 0.015 0.000 1.382 1 E CA 0.000 56.416 56.400 0.026 0.000 0.976 1 E CB 0.000 29.709 29.700 0.015 0.000 0.812 2 G N 1.860 110.663 108.800 0.005 0.000 2.327 2 G HA2 -0.150 3.791 3.960 -0.032 0.000 0.278 2 G HA3 -0.150 3.774 3.960 -0.062 0.000 0.278 2 G C -0.127 174.736 174.900 -0.062 0.000 1.145 2 G CA 0.998 46.075 45.100 -0.037 0.000 1.097 2 G HN -0.143 8.156 8.290 0.014 0.000 0.430 3 E N 2.485 122.579 120.200 -0.178 0.000 2.736 3 E HA 0.121 4.369 4.350 -0.170 0.000 0.208 3 E C -0.438 175.505 176.600 -1.095 0.000 0.996 3 E CA -1.256 54.892 56.400 -0.420 0.000 1.104 3 E CB -0.117 29.517 29.700 -0.109 0.000 1.111 3 E HN -0.026 8.234 8.360 -0.167 0.000 0.455 4 c N -0.199 117.966 118.600 -0.725 0.000 2.745 4 c HA -0.106 4.133 4.570 -0.551 0.000 0.387 4 c C 0.923 174.372 174.090 -1.069 0.000 1.312 4 c CA -0.363 55.567 56.329 -0.664 0.000 2.204 4 c CB 1.157 43.481 42.510 -0.311 0.000 2.686 4 c HN -0.297 7.595 8.230 -0.442 0.073 0.705 5 G N 2.925 111.351 108.800 -0.623 0.000 2.365 5 G HA2 0.108 3.966 3.960 -0.170 0.000 0.293 5 G HA3 0.108 3.717 3.960 -0.585 0.000 0.293 5 G C -1.169 173.496 174.900 -0.393 0.000 1.128 5 G CA -0.364 44.477 45.100 -0.432 0.000 0.971 5 G HN 0.023 8.085 8.290 -0.380 0.000 0.422 6 G N 4.867 113.403 108.800 -0.439 0.000 2.928 6 G HA2 0.055 3.745 3.960 -0.449 0.000 0.163 6 G HA3 0.055 2.997 3.960 -1.695 0.000 0.163 6 G C -0.537 173.617 174.900 -1.243 0.000 1.573 6 G CA -0.920 43.586 45.100 -0.990 0.000 1.084 6 G HN -0.310 7.906 8.290 -0.124 0.000 0.569 7 F N -0.497 118.984 119.950 -0.781 0.000 2.407 7 F HA -0.157 4.129 4.527 -0.402 0.000 0.299 7 F C -1.625 174.250 175.800 0.125 0.000 1.097 7 F CA 1.764 59.594 58.000 -0.284 0.000 1.422 7 F CB 0.862 39.870 39.000 0.012 0.000 1.067 7 F HN -0.082 8.074 8.300 -0.241 0.000 0.539 8 W N -2.286 118.904 121.300 -0.183 0.000 1.896 8 W HA 0.113 4.715 4.660 -0.224 -0.076 0.302 8 W C -1.745 174.740 176.519 -0.058 0.000 1.016 8 W CA -1.446 55.782 57.345 -0.196 0.000 1.200 8 W CB 0.117 29.413 29.460 -0.273 0.000 1.226 8 W HN -0.855 7.398 8.180 0.178 0.034 0.308 9 W N 4.698 125.904 121.300 -0.156 0.000 2.361 9 W HA 0.130 4.693 4.660 -0.163 0.000 0.314 9 W C -0.597 175.791 176.519 -0.218 0.000 1.041 9 W CA -1.406 55.834 57.345 -0.174 0.000 1.241 9 W CB 2.602 31.984 29.460 -0.130 0.000 1.279 9 W HN -0.295 7.950 8.180 0.159 0.031 0.436 10 K N 6.863 127.101 120.400 -0.270 0.000 2.437 10 K HA -0.111 4.243 4.320 -0.278 -0.200 0.277 10 K C -0.372 176.227 176.600 -0.001 0.000 1.073 10 K CA 0.605 56.758 56.287 -0.223 0.000 1.105 10 K CB -1.744 30.569 32.500 -0.313 0.000 0.881 10 K HN 0.335 8.265 8.250 -0.534 0.000 0.475 11 c N 1.500 120.101 118.600 0.002 0.000 2.971 11 c HA 0.407 5.031 4.570 0.090 0.000 0.310 11 c C -1.636 172.466 174.090 0.020 0.000 1.285 11 c CA -2.773 53.588 56.329 0.053 0.000 1.593 11 c CB 3.867 46.420 42.510 0.072 0.000 2.076 11 c HN 0.517 8.576 8.230 -0.051 0.140 0.472 12 G N 0.484 109.300 108.800 0.027 0.000 2.439 12 G HA2 -0.072 3.892 3.960 0.006 0.000 0.186 12 G HA3 -0.072 3.897 3.960 0.015 0.000 0.186 12 G C -1.825 173.083 174.900 0.013 0.000 1.260 12 G CA -0.064 45.044 45.100 0.014 0.000 1.020 12 G HN 0.199 8.512 8.290 0.039 0.000 0.470 13 S N 2.008 117.711 115.700 0.006 0.000 2.701 13 S HA -0.098 4.376 4.470 0.007 0.000 0.317 13 S C 0.704 175.308 174.600 0.007 0.000 1.149 13 S CA 0.357 58.561 58.200 0.006 0.000 1.052 13 S CB -1.262 61.938 63.200 0.001 0.000 1.257 13 S HN 0.172 8.483 8.310 0.003 0.000 0.532 14 G N 3.788 112.596 108.800 0.013 0.000 2.189 14 G HA2 -0.259 3.707 3.960 0.011 0.000 0.113 14 G HA3 -0.259 3.710 3.960 0.016 0.000 0.113 14 G C -1.078 173.841 174.900 0.032 0.000 1.038 14 G CA -0.131 44.979 45.100 0.017 0.000 0.704 14 G HN 0.140 8.440 8.290 0.016 0.000 0.490 15 K N -0.106 120.320 120.400 0.043 0.000 2.466 15 K HA 0.566 4.946 4.320 0.099 0.000 0.260 15 K C -2.456 174.184 176.600 0.066 0.000 1.011 15 K CA -2.431 53.904 56.287 0.080 0.000 0.871 15 K CB 1.834 34.394 32.500 0.099 0.000 1.404 15 K HN -0.486 7.784 8.250 0.033 0.000 0.450 16 P HA 0.202 4.622 4.420 0.001 0.000 0.279 16 P C -1.460 175.834 177.300 -0.011 0.000 1.276 16 P CA -0.781 62.322 63.100 0.005 0.000 0.801 16 P CB 0.557 32.222 31.700 -0.059 0.000 1.127 17 A N -0.594 122.201 122.820 -0.042 0.000 2.302 17 A HA 0.157 4.474 4.320 -0.005 0.000 0.285 17 A C 0.354 177.899 177.584 -0.065 0.000 1.105 17 A CA -0.439 51.579 52.037 -0.032 0.000 0.816 17 A CB 1.331 20.317 19.000 -0.024 0.000 1.067 17 A HN 0.051 8.170 8.150 -0.052 0.000 0.489 18 c N -1.515 117.072 118.600 -0.022 0.000 2.580 18 c HA -0.065 4.544 4.570 -0.085 -0.091 0.371 18 c C 0.688 174.783 174.090 0.007 0.000 1.308 18 c CA -0.930 55.393 56.329 -0.011 0.000 2.428 18 c CB 0.057 42.609 42.510 0.070 0.000 2.529 18 c HN 0.030 8.264 8.230 0.006 0.000 0.657 19 c N 2.678 121.314 118.600 0.060 0.000 2.745 19 c HA 0.037 4.610 4.570 0.005 0.000 0.387 19 c C -0.542 173.563 174.090 0.025 0.000 1.312 19 c CA -0.455 55.912 56.329 0.064 0.000 2.204 19 c CB -1.695 40.927 42.510 0.186 0.000 2.686 19 c HN -0.095 8.192 8.230 0.095 0.000 0.705 20 P HA -0.215 4.198 4.420 -0.013 0.000 0.221 20 P C 0.094 177.358 177.300 -0.061 0.000 1.145 20 P CA 1.905 64.989 63.100 -0.027 0.000 0.795 20 P CB 0.122 31.807 31.700 -0.025 0.000 0.775 21 K N -4.524 115.783 120.400 -0.156 0.000 2.276 21 K HA 0.043 4.282 4.320 -0.135 0.000 0.198 21 K C 0.070 176.446 176.600 -0.373 0.000 1.052 21 K CA 0.835 56.949 56.287 -0.288 0.000 0.984 21 K CB 0.707 32.923 32.500 -0.475 0.000 0.836 21 K HN 0.068 8.174 8.250 -0.153 0.052 0.490 22 Y N -4.714 115.536 120.300 -0.083 0.000 2.403 22 Y HA -0.046 4.524 4.550 -0.144 -0.107 0.323 22 Y C -0.531 175.354 175.900 -0.026 0.000 1.226 22 Y CA -0.110 57.922 58.100 -0.113 0.000 1.235 22 Y CB 2.030 40.395 38.460 -0.159 0.000 1.248 22 Y HN -0.651 7.430 8.280 -0.174 0.094 0.489 23 V N -7.828 112.192 119.914 0.178 0.000 3.114 23 V HA 0.419 4.598 4.120 0.098 0.000 0.308 23 V C -1.415 174.753 176.094 0.123 0.000 1.168 23 V CA -2.788 59.585 62.300 0.121 0.000 1.015 23 V CB 3.885 35.768 31.823 0.100 0.000 1.050 23 V HN 0.640 8.840 8.190 0.216 0.120 0.433 24 c N 4.829 123.484 118.600 0.092 0.000 2.464 24 c HA 0.333 5.175 4.570 0.098 -0.213 0.370 24 c C 0.640 174.783 174.090 0.088 0.000 1.267 24 c CA -0.885 55.496 56.329 0.086 0.000 1.781 24 c CB -2.190 40.357 42.510 0.061 0.000 2.431 24 c HN 0.380 8.655 8.230 0.075 0.000 0.556 25 S N 9.241 125.012 115.700 0.119 0.000 2.560 25 S HA 0.029 4.563 4.470 0.107 0.000 0.284 25 S C -0.142 174.491 174.600 0.055 0.000 1.327 25 S CA -0.794 57.477 58.200 0.118 0.000 1.055 25 S CB 1.340 64.665 63.200 0.207 0.000 0.868 25 S HN 0.238 8.631 8.310 0.139 0.000 0.506 26 P HA -0.037 4.370 4.420 -0.021 0.000 0.218 26 P C 0.156 177.386 177.300 -0.116 0.000 1.152 26 P CA 1.626 64.703 63.100 -0.038 0.000 0.826 26 P CB 0.261 31.939 31.700 -0.038 0.000 0.790 27 K N -3.043 117.229 120.400 -0.215 0.000 2.076 27 K HA -0.109 3.955 4.320 -0.427 0.000 0.204 27 K C 0.344 176.589 176.600 -0.592 0.000 1.051 27 K CA 0.955 56.932 56.287 -0.516 0.000 0.949 27 K CB 0.305 32.347 32.500 -0.764 0.000 0.726 27 K HN -0.261 7.896 8.250 -0.155 0.000 0.443 28 W N -0.488 120.829 121.300 0.028 0.000 2.573 28 W HA 0.108 4.764 4.660 -0.007 0.000 0.326 28 W C 0.112 176.616 176.519 -0.026 0.000 1.049 28 W CA -1.568 55.782 57.345 0.009 0.000 1.220 28 W CB 1.659 31.154 29.460 0.057 0.000 1.373 28 W HN -0.554 7.583 8.180 -0.073 0.000 0.507 29 G N 3.301 112.210 108.800 0.182 0.000 3.102 29 G HA2 0.027 4.078 3.960 0.023 0.000 0.264 29 G HA3 0.027 4.019 3.960 0.055 0.000 0.264 29 G C -1.649 173.229 174.900 -0.037 0.000 0.788 29 G CA -0.187 44.944 45.100 0.051 0.000 2.029 29 G HN 0.604 9.033 8.290 0.232 0.000 0.608 30 L N 1.353 122.570 121.223 -0.010 0.000 2.434 30 L HA 0.488 4.848 4.340 -0.166 -0.120 0.260 30 L C -1.269 175.626 176.870 0.042 0.000 0.983 30 L CA -1.124 53.641 54.840 -0.125 0.000 0.820 30 L CB 5.237 47.001 42.059 -0.491 0.000 1.361 30 L HN -0.220 8.001 8.230 0.089 0.062 0.410 31 c N 2.339 120.981 118.600 0.071 0.000 2.373 31 c HA 0.552 5.317 4.570 0.123 -0.121 0.354 31 c C -0.173 173.986 174.090 0.115 0.000 1.249 31 c CA -0.542 55.856 56.329 0.115 0.000 1.784 31 c CB -2.241 40.336 42.510 0.112 0.000 2.408 31 c HN 0.662 8.858 8.230 0.058 0.068 0.542 32 N N 4.152 122.958 118.700 0.176 0.000 2.972 32 N HA 0.355 5.327 4.740 0.174 -0.128 0.262 32 N C -1.323 174.378 175.510 0.317 0.000 1.478 32 N CA -1.497 51.684 53.050 0.217 0.000 0.841 32 N CB 2.675 41.240 38.487 0.130 0.000 1.512 32 N HN 0.645 9.036 8.380 0.187 0.101 0.548 33 F N -1.554 118.722 119.950 0.542 0.000 2.586 33 F HA 0.097 4.777 4.527 0.255 0.000 0.344 33 F C 0.738 176.670 175.800 0.219 0.000 1.188 33 F CA 0.073 58.276 58.000 0.337 0.000 1.359 33 F CB -0.409 38.776 39.000 0.309 0.000 1.129 33 F HN 0.411 9.132 8.300 0.701 0.000 0.609 34 P HA -0.119 4.411 4.420 0.185 0.000 0.219 34 P C -1.653 175.762 177.300 0.192 0.000 1.150 34 P CA 1.332 64.559 63.100 0.212 0.000 0.814 34 P CB 0.245 32.035 31.700 0.151 0.000 0.787 35 M N -5.059 114.666 119.600 0.208 0.000 2.624 35 M HA 0.327 4.906 4.480 0.165 0.000 0.286 35 M C -3.012 173.349 176.300 0.101 0.000 1.095 35 M CA -1.895 53.493 55.300 0.147 0.000 0.865 35 M CB -0.145 32.512 32.600 0.095 0.000 1.762 35 M HN -0.782 7.639 8.290 0.257 0.023 0.527 36 P HA 0.000 4.404 4.420 -0.026 0.000 0.216 36 P CA 0.000 63.107 63.100 0.011 0.000 0.800 36 P CB 0.000 31.719 31.700 0.032 0.000 0.726