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 1ujl_8_A DATA FIRST_RESID 1 DATA SEQUENCE AIGNMEQPHM DSRIGWLHNL GDQIGKPYNS SGLGGPSIKD KY 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 A HA 0.000 4.320 4.320 0.001 0.000 0.244 1 A C 0.000 177.586 177.584 0.004 0.000 1.274 1 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 I N 0.745 121.317 120.570 0.003 0.000 2.730 2 I HA 0.265 4.440 4.170 0.009 0.000 0.298 2 I C -0.455 175.668 176.117 0.009 0.000 1.089 2 I CA 0.019 61.323 61.300 0.006 0.000 1.041 2 I CB 2.251 40.252 38.000 0.003 0.000 1.235 2 I HN 0.129 8.339 8.210 0.001 0.000 0.423 3 G N 2.757 111.568 108.800 0.019 0.000 2.759 3 G HA2 -0.037 3.935 3.960 0.019 0.000 0.197 3 G HA3 -0.037 3.940 3.960 0.027 0.000 0.197 3 G C -0.762 174.169 174.900 0.051 0.000 1.067 3 G CA 0.176 45.292 45.100 0.027 0.000 0.742 3 G HN 0.186 8.489 8.290 0.022 0.000 0.651 4 N N -1.114 117.625 118.700 0.064 0.000 2.816 4 N HA -0.202 4.601 4.740 0.105 0.000 0.247 4 N C -1.267 174.318 175.510 0.125 0.000 1.100 4 N CA 0.196 53.321 53.050 0.124 0.000 0.687 4 N CB -1.000 37.600 38.487 0.189 0.000 1.003 4 N HN -0.132 8.276 8.380 0.047 0.000 0.554 5 M N 1.937 121.575 119.600 0.063 0.000 2.734 5 M HA -0.300 4.206 4.480 0.042 0.000 0.356 5 M C 0.428 176.733 176.300 0.008 0.000 1.790 5 M CA 0.528 55.850 55.300 0.036 0.000 1.231 5 M CB -2.072 30.541 32.600 0.021 0.000 2.102 5 M HN -0.076 8.245 8.290 0.051 0.000 0.463 6 E N 2.099 122.287 120.200 -0.020 0.000 2.271 6 E HA -0.426 3.843 4.350 -0.135 0.000 0.223 6 E C -1.355 175.167 176.600 -0.131 0.000 1.223 6 E CA 0.757 57.103 56.400 -0.090 0.000 0.704 6 E CB -0.847 28.821 29.700 -0.054 0.000 1.194 6 E HN 0.253 8.616 8.360 0.005 0.000 0.375 7 Q N -1.698 117.989 119.800 -0.187 0.000 2.185 7 Q HA 0.347 4.652 4.340 -0.058 0.000 0.225 7 Q C -2.286 173.513 176.000 -0.335 0.000 0.983 7 Q CA -2.257 53.475 55.803 -0.118 0.000 0.950 7 Q CB 2.066 30.906 28.738 0.170 0.000 1.176 7 Q HN -0.502 7.658 8.270 -0.182 0.000 0.510 8 P HA 0.051 4.410 4.420 -0.102 0.000 0.277 8 P C -1.293 176.106 177.300 0.166 0.000 1.354 8 P CA 0.100 63.186 63.100 -0.025 0.000 0.891 8 P CB -0.603 31.110 31.700 0.021 0.000 1.058 9 H N 6.154 125.225 119.070 0.001 0.000 2.572 9 H HA 0.287 4.844 4.556 0.001 0.000 0.248 9 H C -0.127 175.202 175.328 0.000 0.000 1.397 9 H CA -1.057 54.992 56.048 0.001 0.000 1.319 9 H CB -0.445 29.317 29.762 -0.000 0.000 1.452 9 H HN 0.136 8.339 8.280 -0.128 0.000 0.535 10 M N 1.961 121.628 119.600 0.111 0.000 3.231 10 M HA 0.275 4.789 4.480 0.057 0.000 0.231 10 M C -0.955 175.372 176.300 0.046 0.000 1.136 10 M CA 0.059 55.396 55.300 0.061 0.000 0.990 10 M CB -0.265 32.359 32.600 0.039 0.000 1.291 10 M HN 0.307 8.663 8.290 0.110 0.000 0.565 11 D N 2.341 122.768 120.400 0.046 0.000 2.586 11 D HA 0.169 4.823 4.640 0.023 0.000 0.254 11 D C -0.967 175.345 176.300 0.020 0.000 1.248 11 D CA 0.388 54.403 54.000 0.025 0.000 0.843 11 D CB 1.385 42.194 40.800 0.015 0.000 1.332 11 D HN 0.095 8.444 8.370 0.062 0.059 0.523 12 S N -0.382 115.330 115.700 0.021 0.000 2.457 12 S HA 0.396 4.873 4.470 0.012 0.000 0.289 12 S C -0.201 174.410 174.600 0.020 0.000 1.163 12 S CA -0.296 57.913 58.200 0.015 0.000 1.078 12 S CB 1.359 64.564 63.200 0.009 0.000 0.987 12 S HN -0.084 8.239 8.310 0.023 0.000 0.482 13 R N 4.309 124.823 120.500 0.023 0.000 2.257 13 R HA 0.089 4.452 4.340 0.038 0.000 0.195 13 R C -0.538 175.805 176.300 0.072 0.000 0.921 13 R CA 0.266 56.389 56.100 0.039 0.000 1.069 13 R CB 0.444 30.760 30.300 0.027 0.000 1.115 13 R HN 0.458 8.739 8.270 0.018 0.000 0.571 14 I N -1.644 118.965 120.570 0.066 0.000 2.882 14 I HA -0.032 4.279 4.170 0.235 0.000 0.286 14 I C 0.187 176.327 176.117 0.038 0.000 1.139 14 I CA -0.313 61.055 61.300 0.113 0.000 1.379 14 I CB 0.789 38.829 38.000 0.067 0.000 1.410 14 I HN -0.608 7.624 8.210 0.037 0.000 0.594 15 G N 6.649 115.478 108.800 0.048 0.000 2.173 15 G HA2 -0.178 3.486 3.960 -0.493 0.000 0.142 15 G HA3 -0.178 3.696 3.960 -0.143 0.000 0.142 15 G C 0.139 175.095 174.900 0.092 0.000 1.019 15 G CA -0.082 44.941 45.100 -0.128 0.000 0.699 15 G HN 0.381 8.808 8.290 0.228 0.000 0.495 16 W N -0.292 121.058 121.300 0.084 0.000 2.321 16 W HA -0.346 4.350 4.660 0.060 0.000 0.306 16 W C -0.431 176.154 176.519 0.110 0.000 1.217 16 W CA 1.277 58.669 57.345 0.079 0.000 1.257 16 W CB -1.784 27.704 29.460 0.047 0.000 1.145 16 W HN -0.002 8.520 8.180 0.571 0.000 0.509 17 L N -2.455 118.405 121.223 -0.604 0.000 2.275 17 L HA -0.322 3.756 4.340 -0.436 0.000 0.215 17 L C 1.446 178.146 176.870 -0.282 0.000 1.119 17 L CA 2.451 56.948 54.840 -0.572 0.000 0.790 17 L CB -1.116 40.395 42.059 -0.913 0.000 0.919 17 L HN -0.297 7.146 8.230 -1.300 0.006 0.443 18 H N -3.774 115.161 119.070 -0.224 0.000 2.538 18 H HA 0.102 4.598 4.556 -0.099 0.000 0.286 18 H C -0.256 175.048 175.328 -0.039 0.000 1.035 18 H CA 0.769 56.754 56.048 -0.106 0.000 1.169 18 H CB -0.679 29.032 29.762 -0.086 0.000 1.417 18 H HN 0.024 8.240 8.280 0.232 0.202 0.567 19 N N -0.503 118.242 118.700 0.074 0.000 2.559 19 N HA 0.096 4.879 4.740 0.071 0.000 0.247 19 N C 1.032 176.573 175.510 0.051 0.000 1.063 19 N CA 1.000 54.096 53.050 0.076 0.000 0.876 19 N CB 1.569 40.122 38.487 0.109 0.000 1.608 19 N HN -0.270 7.944 8.380 0.039 0.190 0.467 20 L N -1.442 119.811 121.223 0.050 0.000 2.083 20 L HA -0.046 4.324 4.340 0.050 0.000 0.209 20 L C 1.659 178.533 176.870 0.006 0.000 1.083 20 L CA 3.857 58.721 54.840 0.040 0.000 0.752 20 L CB -1.004 41.090 42.059 0.059 0.000 0.899 20 L HN -0.270 7.997 8.230 0.063 0.000 0.433 21 G N -3.193 105.591 108.800 -0.028 0.000 2.498 21 G HA2 -0.355 3.582 3.960 -0.038 0.000 0.219 21 G HA3 -0.355 3.565 3.960 -0.065 0.000 0.219 21 G C 0.433 175.332 174.900 -0.001 0.000 1.119 21 G CA 1.825 46.903 45.100 -0.036 0.000 0.766 21 G HN -0.220 8.027 8.290 -0.047 0.015 0.552 22 D N -0.249 120.157 120.400 0.010 0.000 2.259 22 D HA 0.070 4.722 4.640 0.019 0.000 0.216 22 D C 1.290 177.602 176.300 0.020 0.000 0.961 22 D CA 2.585 56.597 54.000 0.019 0.000 0.878 22 D CB 1.231 42.046 40.800 0.026 0.000 1.009 22 D HN -0.553 7.647 8.370 0.012 0.177 0.490 23 Q N -0.559 119.255 119.800 0.023 0.000 2.181 23 Q HA -0.276 4.078 4.340 0.023 0.000 0.205 23 Q C 1.624 177.635 176.000 0.019 0.000 0.980 23 Q CA 2.365 58.181 55.803 0.023 0.000 0.862 23 Q CB -0.246 28.509 28.738 0.030 0.000 0.905 23 Q HN -0.573 7.712 8.270 0.026 0.000 0.429 24 I N -1.732 118.848 120.570 0.016 0.000 2.094 24 I HA -0.291 3.886 4.170 0.013 0.000 0.234 24 I C 0.846 176.970 176.117 0.013 0.000 1.063 24 I CA 1.265 62.572 61.300 0.013 0.000 1.328 24 I CB 0.044 38.048 38.000 0.008 0.000 1.058 24 I HN -0.268 7.933 8.210 0.015 0.019 0.400 25 G N -1.887 106.921 108.800 0.014 0.000 2.168 25 G HA2 -0.126 3.842 3.960 0.013 0.000 0.066 25 G HA3 -0.126 3.841 3.960 0.013 0.000 0.066 25 G C -2.385 172.527 174.900 0.019 0.000 0.769 25 G CA 0.012 45.121 45.100 0.014 0.000 1.176 25 G HN -0.823 7.476 8.290 0.014 0.000 0.423 26 K N 3.123 123.535 120.400 0.021 0.000 2.296 26 K HA 0.508 4.845 4.320 0.030 0.000 0.257 26 K C -0.696 175.937 176.600 0.055 0.000 1.088 26 K CA -2.644 53.661 56.287 0.031 0.000 0.980 26 K CB -0.002 32.510 32.500 0.020 0.000 1.430 26 K HN 0.030 8.290 8.250 0.018 0.000 0.441 27 P HA -0.154 4.293 4.420 0.046 0.000 0.212 27 P C -1.252 176.188 177.300 0.235 0.000 1.180 27 P CA 1.711 64.883 63.100 0.121 0.000 0.906 27 P CB 0.291 32.082 31.700 0.152 0.000 0.782 28 Y N -6.459 113.816 120.300 -0.041 0.000 3.167 28 Y HA 0.108 4.640 4.550 -0.031 0.000 0.257 28 Y C -1.357 174.522 175.900 -0.034 0.000 1.041 28 Y CA -3.512 54.566 58.100 -0.037 0.000 1.250 28 Y CB -0.887 37.548 38.460 -0.042 0.000 1.274 28 Y HN -0.581 7.945 8.280 0.410 0.000 0.651 29 N N 2.806 121.416 118.700 -0.149 0.000 2.777 29 N HA -0.459 4.170 4.740 -0.186 0.000 0.290 29 N C -0.560 174.701 175.510 -0.415 0.000 1.040 29 N CA 0.858 53.770 53.050 -0.229 0.000 0.819 29 N CB -0.902 37.516 38.487 -0.116 0.000 0.952 29 N HN -0.122 8.257 8.380 -0.003 0.000 0.584 30 S N -0.692 114.577 115.700 -0.718 0.000 3.310 30 S HA -0.366 3.602 4.470 -0.837 0.000 0.431 30 S C 0.217 174.478 174.600 -0.564 0.000 0.807 30 S CA 0.910 58.709 58.200 -0.669 0.000 1.358 30 S CB -0.247 62.765 63.200 -0.314 0.000 1.027 30 S HN 0.188 8.024 8.310 -0.791 0.000 0.666 31 S N 2.739 117.988 115.700 -0.751 0.000 3.844 31 S HA -0.354 4.181 4.470 0.109 0.000 0.256 31 S C -0.032 174.516 174.600 -0.086 0.000 1.740 31 S CA 2.930 61.030 58.200 -0.166 0.000 3.913 31 S CB -0.663 62.486 63.200 -0.086 0.000 0.658 31 S HN 0.535 7.865 8.310 -1.633 0.000 0.463 32 G N -0.819 107.907 108.800 -0.123 0.000 4.103 32 G HA2 -0.047 3.877 3.960 -0.061 0.000 0.163 32 G HA3 -0.047 3.899 3.960 -0.023 0.000 0.163 32 G C -1.089 173.771 174.900 -0.066 0.000 0.840 32 G CA -0.305 44.757 45.100 -0.064 0.000 0.905 32 G HN 0.224 8.375 8.290 -0.158 0.044 0.377 33 L N 0.695 121.876 121.223 -0.070 0.000 2.472 33 L HA -0.120 4.194 4.340 -0.043 0.000 0.273 33 L C -0.365 176.465 176.870 -0.067 0.000 1.254 33 L CA 0.754 55.559 54.840 -0.059 0.000 0.823 33 L CB 0.833 42.858 42.059 -0.058 0.000 1.096 33 L HN -0.183 8.002 8.230 -0.074 0.000 0.521 34 G N 0.090 108.859 108.800 -0.052 0.000 2.734 34 G HA2 0.062 3.985 3.960 -0.062 0.000 0.293 34 G HA3 0.062 3.996 3.960 -0.043 0.000 0.293 34 G C -1.832 173.046 174.900 -0.038 0.000 1.422 34 G CA 0.233 45.303 45.100 -0.049 0.000 1.177 34 G HN -0.037 8.227 8.290 -0.042 0.000 0.565 35 G N 1.491 110.267 108.800 -0.040 0.000 3.948 35 G HA2 0.218 4.168 3.960 -0.017 0.000 0.300 35 G HA3 0.218 4.160 3.960 -0.030 0.000 0.300 35 G C -2.200 172.690 174.900 -0.018 0.000 1.318 35 G CA -1.328 43.756 45.100 -0.026 0.000 0.768 35 G HN -0.139 8.121 8.290 -0.050 0.000 0.504 36 P HA -0.213 4.203 4.420 -0.008 0.000 0.216 36 P C 1.481 178.789 177.300 0.014 0.000 1.153 36 P CA 1.835 64.933 63.100 -0.003 0.000 0.858 36 P CB 0.457 32.156 31.700 -0.003 0.000 0.789 37 S N -3.178 112.533 115.700 0.019 0.000 2.365 37 S HA -0.255 4.233 4.470 0.030 0.000 0.225 37 S C 1.986 176.627 174.600 0.068 0.000 1.039 37 S CA 3.360 61.581 58.200 0.034 0.000 1.033 37 S CB -0.393 62.824 63.200 0.028 0.000 0.887 37 S HN 0.062 8.369 8.310 0.011 0.009 0.447 38 I N 1.074 121.688 120.570 0.074 0.000 2.133 38 I HA -0.537 3.782 4.170 0.248 0.000 0.238 38 I C 1.254 177.470 176.117 0.165 0.000 1.074 38 I CA 3.484 64.873 61.300 0.147 0.000 1.342 38 I CB 0.002 38.031 38.000 0.048 0.000 1.053 38 I HN -0.866 7.368 8.210 0.041 0.000 0.404 39 K N -1.068 119.353 120.400 0.034 0.000 2.228 39 K HA -0.406 3.892 4.320 -0.037 0.000 0.205 39 K C 1.681 178.334 176.600 0.089 0.000 1.045 39 K CA 3.386 59.684 56.287 0.018 0.000 0.931 39 K CB -0.226 32.264 32.500 -0.017 0.000 0.727 39 K HN -0.495 7.755 8.250 0.000 0.000 0.458 40 D N -3.582 116.873 120.400 0.092 0.000 2.305 40 D HA -0.029 4.650 4.640 0.065 0.000 0.206 40 D C 0.812 177.169 176.300 0.095 0.000 0.974 40 D CA 1.397 55.443 54.000 0.076 0.000 0.871 40 D CB 0.483 41.309 40.800 0.044 0.000 0.947 40 D HN -0.529 7.751 8.370 0.080 0.138 0.516 41 K N -1.621 118.870 120.400 0.152 0.000 2.288 41 K HA -0.183 4.138 4.320 0.003 0.000 0.201 41 K C -0.172 176.413 176.600 -0.026 0.000 1.048 41 K CA 1.474 57.802 56.287 0.068 0.000 0.956 41 K CB 0.583 33.132 32.500 0.082 0.000 0.746 41 K HN -0.304 7.919 8.250 0.195 0.144 0.461 42 Y N 0.000 120.295 120.300 -0.008 0.000 2.660 42 Y HA 0.000 4.546 4.550 -0.007 0.000 0.201 42 Y CA 0.000 58.096 58.100 -0.007 0.000 1.940 42 Y CB 0.000 38.455 38.460 -0.008 0.000 1.050 42 Y HN 0.000 8.510 8.280 0.454 0.042 0.758