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 1wr4_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSPGLPSGWE ERKDAKGRTY YVNHNNRTTT WTRPIM 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 1 G C 0.000 174.904 174.900 0.006 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N 1.600 117.311 115.700 0.018 0.000 2.498 2 S HA 0.169 4.650 4.470 0.019 0.000 0.324 2 S C -2.202 172.418 174.600 0.033 0.000 1.071 2 S CA -1.316 56.901 58.200 0.029 0.000 1.113 2 S CB 0.639 63.870 63.200 0.051 0.000 0.976 2 S HN -0.044 8.280 8.310 0.023 0.000 0.462 3 P HA 0.052 4.481 4.420 0.016 0.000 0.271 3 P C 0.421 177.719 177.300 -0.003 0.000 1.216 3 P CA 0.156 63.262 63.100 0.010 0.000 0.776 3 P CB 0.286 31.988 31.700 0.004 0.000 0.881 4 G N 0.318 109.109 108.800 -0.015 0.000 2.545 4 G HA2 -0.235 3.694 3.960 -0.052 0.000 0.195 4 G HA3 -0.235 3.686 3.960 -0.065 0.000 0.195 4 G C -0.613 174.233 174.900 -0.090 0.000 1.009 4 G CA -0.411 44.657 45.100 -0.054 0.000 0.703 4 G HN 0.190 8.479 8.290 -0.003 0.000 0.479 5 L N 3.384 124.577 121.223 -0.049 0.000 2.360 5 L HA 0.241 4.438 4.340 -0.238 0.000 0.276 5 L C -1.515 175.383 176.870 0.047 0.000 1.121 5 L CA -1.077 53.733 54.840 -0.050 0.000 0.845 5 L CB -0.054 42.065 42.059 0.101 0.000 1.143 5 L HN -0.356 7.811 8.230 -0.003 0.062 0.452 6 P HA -0.014 4.468 4.420 0.103 0.000 0.270 6 P C -0.691 176.764 177.300 0.259 0.000 1.221 6 P CA -0.286 62.930 63.100 0.193 0.000 0.788 6 P CB 0.542 32.444 31.700 0.336 0.000 0.904 7 S N 1.394 117.194 115.700 0.167 0.000 2.519 7 S HA -0.332 4.206 4.470 0.113 0.000 0.310 7 S C 0.195 174.866 174.600 0.118 0.000 1.201 7 S CA 2.072 60.345 58.200 0.122 0.000 1.179 7 S CB -0.666 62.579 63.200 0.075 0.000 1.104 7 S HN 0.184 8.574 8.310 0.133 0.000 0.527 8 G N 2.830 111.699 108.800 0.115 0.000 2.480 8 G HA2 -0.136 3.848 3.960 0.040 0.000 0.193 8 G HA3 -0.136 3.806 3.960 -0.030 0.000 0.193 8 G C -1.818 173.084 174.900 0.004 0.000 1.004 8 G CA -0.344 44.776 45.100 0.034 0.000 0.696 8 G HN -0.287 8.086 8.290 0.138 0.000 0.478 9 W N 0.225 121.557 121.300 0.054 0.000 2.316 9 W HA -0.031 4.648 4.660 0.030 0.000 0.321 9 W C -1.333 175.234 176.519 0.080 0.000 1.203 9 W CA 1.000 58.375 57.345 0.050 0.000 1.214 9 W CB 1.000 30.478 29.460 0.031 0.000 1.169 9 W HN -0.071 8.155 8.180 0.366 0.173 0.561 10 E N 0.986 121.376 120.200 0.317 0.000 2.367 10 E HA 0.288 4.754 4.350 0.194 0.000 0.273 10 E C -1.894 174.770 176.600 0.107 0.000 0.903 10 E CA -1.874 54.648 56.400 0.204 0.000 0.764 10 E CB 4.102 33.946 29.700 0.239 0.000 1.252 10 E HN 0.031 8.451 8.360 0.273 0.104 0.446 11 E N 3.222 123.408 120.200 -0.023 0.000 2.202 11 E HA 0.546 4.764 4.350 -0.420 -0.120 0.272 11 E C -0.776 175.588 176.600 -0.394 0.000 0.951 11 E CA -1.010 55.210 56.400 -0.300 0.000 0.813 11 E CB 2.252 31.757 29.700 -0.324 0.000 1.151 11 E HN 0.346 8.711 8.360 0.008 0.000 0.398 12 R N 1.550 121.632 120.500 -0.698 0.000 2.870 12 R HA 0.302 4.413 4.340 -0.382 0.000 0.262 12 R C -1.664 174.227 176.300 -0.682 0.000 1.112 12 R CA -1.274 54.431 56.100 -0.658 0.000 0.976 12 R CB 4.888 34.745 30.300 -0.740 0.000 1.261 12 R HN 0.834 8.537 8.270 -0.944 0.000 0.453 13 K N -1.258 118.942 120.400 -0.333 0.000 2.477 13 K HA 0.501 5.001 4.320 -0.048 -0.209 0.255 13 K C -0.906 175.836 176.600 0.237 0.000 0.952 13 K CA -1.106 55.156 56.287 -0.041 0.000 0.826 13 K CB 3.322 35.798 32.500 -0.039 0.000 1.331 13 K HN 0.056 8.164 8.250 -0.238 0.000 0.437 14 D N 0.268 120.838 120.400 0.284 0.000 2.336 14 D HA -0.010 4.779 4.640 0.248 0.000 0.228 14 D C 0.369 176.750 176.300 0.135 0.000 1.120 14 D CA -0.748 53.389 54.000 0.228 0.000 0.839 14 D CB 0.334 41.268 40.800 0.223 0.000 0.932 14 D HN 0.250 8.771 8.370 0.252 0.000 0.509 15 A N -2.350 120.532 122.820 0.104 0.000 4.109 15 A HA -0.311 4.039 4.320 0.049 0.000 0.250 15 A C -0.001 177.620 177.584 0.061 0.000 0.772 15 A CA 1.792 53.868 52.037 0.066 0.000 1.320 15 A CB -1.775 17.259 19.000 0.056 0.000 1.076 15 A HN 0.483 8.571 8.150 0.105 0.126 0.723 16 K N -1.065 119.383 120.400 0.080 0.000 2.969 16 K HA 0.136 4.488 4.320 0.053 0.000 0.222 16 K C -0.381 176.267 176.600 0.080 0.000 1.172 16 K CA -1.207 55.122 56.287 0.071 0.000 1.192 16 K CB -0.431 32.111 32.500 0.069 0.000 1.111 16 K HN -0.295 8.100 8.250 0.103 -0.084 0.457 17 G N -2.065 106.778 108.800 0.071 0.000 2.396 17 G HA2 -0.410 3.576 3.960 0.043 0.000 0.242 17 G HA3 -0.410 3.587 3.960 0.063 0.000 0.242 17 G C -0.001 174.955 174.900 0.093 0.000 1.069 17 G CA 0.257 45.396 45.100 0.065 0.000 0.633 17 G HN -0.217 8.009 8.290 0.062 0.102 0.517 18 R N 2.071 122.666 120.500 0.158 0.000 2.458 18 R HA -0.100 4.393 4.340 0.255 0.000 0.303 18 R C -0.895 175.504 176.300 0.164 0.000 1.013 18 R CA 0.269 56.530 56.100 0.267 0.000 1.026 18 R CB 0.289 30.878 30.300 0.481 0.000 0.948 18 R HN -0.581 7.804 8.270 0.158 -0.020 0.417 19 T N 7.495 122.085 114.554 0.060 0.000 2.743 19 T HA 0.580 4.968 4.350 -0.240 -0.182 0.292 19 T C -0.599 173.855 174.700 -0.410 0.000 0.972 19 T CA -0.439 61.541 62.100 -0.199 0.000 0.967 19 T CB 0.948 69.685 68.868 -0.218 0.000 0.926 19 T HN 0.011 8.337 8.240 0.144 0.000 0.459 20 Y N 4.738 124.556 120.300 -0.803 0.000 2.524 20 Y HA 0.304 4.354 4.550 -0.835 0.000 0.344 20 Y C -3.151 172.329 175.900 -0.700 0.000 1.012 20 Y CA -3.146 54.347 58.100 -1.011 0.000 1.068 20 Y CB 1.608 39.020 38.460 -1.746 0.000 1.249 20 Y HN 0.399 8.243 8.280 -0.726 0.000 0.468 21 Y N -0.771 119.405 120.300 -0.207 0.000 2.331 21 Y HA 0.373 4.966 4.550 -0.139 -0.127 0.338 21 Y C -1.351 174.606 175.900 0.095 0.000 0.976 21 Y CA -1.046 57.042 58.100 -0.019 0.000 1.137 21 Y CB 1.207 39.752 38.460 0.142 0.000 1.172 21 Y HN 0.979 9.222 8.280 0.103 0.098 0.478 22 V N 4.668 124.607 119.914 0.042 0.000 2.350 22 V HA 0.604 4.859 4.120 -0.067 -0.175 0.285 22 V C -1.898 173.984 176.094 -0.353 0.000 1.014 22 V CA -2.493 59.723 62.300 -0.140 0.000 0.831 22 V CB 2.534 34.227 31.823 -0.218 0.000 1.000 22 V HN 1.099 9.162 8.190 -0.036 0.105 0.433 23 N N 9.592 127.958 118.700 -0.557 0.000 2.422 23 N HA 0.240 4.791 4.740 -0.562 -0.148 0.264 23 N C 0.104 175.276 175.510 -0.564 0.000 1.063 23 N CA -0.801 51.780 53.050 -0.782 0.000 0.959 23 N CB 0.931 38.448 38.487 -1.616 0.000 1.087 23 N HN 0.598 8.569 8.380 -0.513 0.102 0.483 24 H N 7.474 126.403 119.070 -0.235 0.000 2.497 24 H HA -0.021 4.460 4.556 -0.126 0.000 0.282 24 H C 0.924 176.166 175.328 -0.142 0.000 1.003 24 H CA 2.577 58.538 56.048 -0.144 0.000 1.307 24 H CB 0.789 30.498 29.762 -0.088 0.000 1.437 24 H HN 0.887 9.080 8.280 -0.146 0.000 0.544 25 N N 0.301 118.956 118.700 -0.074 0.000 2.300 25 N HA -0.169 4.553 4.740 -0.030 0.000 0.179 25 N C 0.791 176.235 175.510 -0.111 0.000 1.016 25 N CA 1.955 54.960 53.050 -0.075 0.000 0.876 25 N CB 0.562 39.006 38.487 -0.072 0.000 0.979 25 N HN -0.026 8.417 8.380 -0.132 -0.143 0.432 26 N N -0.912 117.667 118.700 -0.202 0.000 2.184 26 N HA -0.026 4.647 4.740 -0.112 0.000 0.206 26 N C -0.947 174.461 175.510 -0.169 0.000 1.151 26 N CA -0.792 52.151 53.050 -0.178 0.000 0.878 26 N CB 1.399 39.751 38.487 -0.225 0.000 1.014 26 N HN -0.056 8.577 8.380 -0.302 -0.434 0.512 27 R N -2.578 117.811 120.500 -0.185 0.000 3.336 27 R HA -0.340 3.964 4.340 -0.156 -0.058 0.260 27 R C -1.891 174.314 176.300 -0.158 0.000 1.032 27 R CA 1.266 57.278 56.100 -0.146 0.000 0.693 27 R CB -2.829 27.427 30.300 -0.074 0.000 1.134 27 R HN -0.072 7.902 8.270 -0.202 0.175 0.433 28 T N -0.166 114.235 114.554 -0.254 0.000 2.855 28 T HA 0.271 4.564 4.350 -0.094 0.000 0.281 28 T C -0.831 173.785 174.700 -0.141 0.000 1.007 28 T CA -1.166 60.821 62.100 -0.188 0.000 1.009 28 T CB 2.231 70.951 68.868 -0.247 0.000 0.983 28 T HN -0.117 7.795 8.240 -0.374 0.103 0.455 29 T N 5.013 119.570 114.554 0.005 0.000 2.893 29 T HA 0.435 4.954 4.350 0.086 -0.118 0.324 29 T C -0.962 173.861 174.700 0.204 0.000 1.082 29 T CA -0.996 61.161 62.100 0.096 0.000 0.983 29 T CB 0.714 69.638 68.868 0.094 0.000 1.005 29 T HN 0.328 8.585 8.240 0.028 0.000 0.475 30 T N 7.968 122.693 114.554 0.284 0.000 2.792 30 T HA 0.329 4.898 4.350 0.365 0.000 0.280 30 T C -1.718 173.183 174.700 0.336 0.000 0.990 30 T CA -0.516 61.812 62.100 0.379 0.000 0.960 30 T CB 2.103 71.303 68.868 0.553 0.000 0.939 30 T HN 1.138 9.451 8.240 0.303 0.109 0.439 31 W N 8.062 129.523 121.300 0.268 0.000 1.889 31 W HA 0.124 5.003 4.660 0.364 0.000 0.373 31 W C -1.112 175.536 176.519 0.215 0.000 0.663 31 W CA -0.799 56.705 57.345 0.265 0.000 2.177 31 W CB -0.773 28.783 29.460 0.160 0.000 1.819 31 W HN 0.657 9.199 8.180 0.604 0.000 0.505 32 T N 0.237 114.993 114.554 0.336 0.000 2.977 32 T HA 0.025 4.447 4.350 0.120 0.000 0.345 32 T C -1.482 173.009 174.700 -0.350 0.000 1.562 32 T CA -0.908 61.237 62.100 0.075 0.000 1.090 32 T CB 1.932 70.837 68.868 0.062 0.000 1.383 32 T HN -0.615 7.810 8.240 0.409 0.061 0.484 33 R N 2.884 123.115 120.500 -0.448 0.000 2.404 33 R HA 0.082 3.541 4.340 -1.468 0.000 0.315 33 R C -1.451 174.431 176.300 -0.697 0.000 1.032 33 R CA -1.195 54.439 56.100 -0.778 0.000 0.992 33 R CB -0.445 29.599 30.300 -0.426 0.000 0.959 33 R HN 0.196 8.338 8.270 -0.213 0.000 0.428 34 P HA 0.030 3.899 4.420 -0.919 0.000 0.267 34 P C -0.773 176.163 177.300 -0.607 0.000 1.205 34 P CA -0.009 62.446 63.100 -1.074 0.000 0.765 34 P CB 0.700 31.147 31.700 -2.088 0.000 0.828 35 I N -4.755 115.586 120.570 -0.382 0.000 3.941 35 I HA 0.271 4.306 4.170 -0.225 0.000 0.321 35 I C -0.388 175.641 176.117 -0.146 0.000 1.284 35 I CA 0.461 61.630 61.300 -0.218 0.000 1.226 35 I CB 0.435 38.354 38.000 -0.136 0.000 1.045 35 I HN -0.074 7.929 8.210 -0.345 0.000 0.420 36 M N 0.000 119.521 119.600 -0.132 0.000 2.572 36 M HA 0.000 4.480 4.480 0.001 0.000 0.227 36 M CA 0.000 55.308 55.300 0.013 0.000 0.988 36 M CB 0.000 32.620 32.600 0.033 0.000 1.302 36 M HN 0.000 8.109 8.290 -0.218 0.050 0.411