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 1smz_1_A DATA FIRST_RESID 1 DATA SEQUENCE GWTLNSAGYL LGKINLKALA ALAKKIL 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 3.764 3.960 -0.326 0.000 0.244 1 G C 0.000 174.927 174.900 0.046 0.000 0.946 1 G CA 0.000 45.017 45.100 -0.139 0.000 0.502 2 W N -0.333 120.959 121.300 -0.014 0.000 5.238 2 W HA -0.185 4.468 4.660 -0.012 0.000 0.433 2 W C -1.357 175.159 176.519 -0.005 0.000 1.744 2 W CA 0.764 58.103 57.345 -0.010 0.000 0.878 2 W CB -0.986 28.470 29.460 -0.008 0.000 2.931 2 W HN 0.379 8.422 8.180 -0.229 0.000 1.147 3 T N -2.387 112.269 114.554 0.171 0.000 2.676 3 T HA -0.018 4.398 4.350 0.109 0.000 0.308 3 T C -0.670 174.075 174.700 0.075 0.000 1.740 3 T CA -0.902 61.264 62.100 0.109 0.000 0.982 3 T CB 0.714 69.636 68.868 0.090 0.000 1.724 3 T HN -0.611 7.710 8.240 0.135 0.000 0.497 4 L N 2.150 123.410 121.223 0.062 0.000 2.261 4 L HA -0.241 4.131 4.340 0.054 0.000 0.216 4 L C 1.009 177.914 176.870 0.057 0.000 1.114 4 L CA 2.359 57.231 54.840 0.054 0.000 0.777 4 L CB -0.583 41.504 42.059 0.046 0.000 0.910 4 L HN 0.380 8.645 8.230 0.059 0.000 0.440 5 N N -1.326 117.407 118.700 0.055 0.000 2.244 5 N HA -0.240 4.548 4.740 0.080 0.000 0.183 5 N C 2.421 177.954 175.510 0.040 0.000 1.016 5 N CA 2.755 55.842 53.050 0.060 0.000 0.866 5 N CB 0.121 38.637 38.487 0.048 0.000 0.980 5 N HN -0.314 8.063 8.380 0.053 0.034 0.430 6 S N 1.233 116.938 115.700 0.009 0.000 2.329 6 S HA -0.195 4.215 4.470 -0.100 0.000 0.215 6 S C 1.413 175.989 174.600 -0.040 0.000 1.031 6 S CA 2.865 61.036 58.200 -0.049 0.000 0.985 6 S CB -0.208 62.963 63.200 -0.048 0.000 0.917 6 S HN 0.019 8.197 8.310 0.027 0.148 0.441 7 A N -0.122 122.703 122.820 0.009 0.000 2.084 7 A HA -0.224 4.098 4.320 0.003 0.000 0.221 7 A C 2.190 179.803 177.584 0.048 0.000 1.161 7 A CA 2.253 54.303 52.037 0.022 0.000 0.653 7 A CB -0.769 18.254 19.000 0.039 0.000 0.802 7 A HN -0.504 7.663 8.150 0.029 0.000 0.457 8 G N -1.108 107.739 108.800 0.078 0.000 2.649 8 G HA2 -0.244 3.789 3.960 0.122 0.000 0.220 8 G HA3 -0.244 3.847 3.960 0.218 0.000 0.220 8 G C -0.025 175.024 174.900 0.250 0.000 1.189 8 G CA 2.050 47.247 45.100 0.162 0.000 0.777 8 G HN -0.228 8.028 8.290 0.063 0.072 0.602 9 Y N -8.015 112.285 120.300 -0.001 0.000 3.212 9 Y HA 0.181 4.730 4.550 -0.001 0.000 0.236 9 Y C -1.828 174.067 175.900 -0.008 0.000 0.985 9 Y CA -1.328 56.770 58.100 -0.003 0.000 1.205 9 Y CB -0.483 37.974 38.460 -0.004 0.000 1.268 9 Y HN -0.708 7.591 8.280 0.032 0.000 0.679 10 L N 1.428 122.420 121.223 -0.384 0.000 2.857 10 L HA 0.215 4.254 4.340 -0.502 0.000 0.249 10 L C -0.499 176.260 176.870 -0.185 0.000 1.172 10 L CA 0.152 54.749 54.840 -0.405 0.000 0.980 10 L CB -0.345 41.460 42.059 -0.424 0.000 1.299 10 L HN 0.027 8.131 8.230 -0.210 0.000 0.535 11 L N -6.739 114.423 121.223 -0.103 0.000 3.066 11 L HA 0.387 4.691 4.340 -0.059 0.000 0.265 11 L C -0.028 176.828 176.870 -0.025 0.000 1.232 11 L CA -0.151 54.660 54.840 -0.050 0.000 1.031 11 L CB -0.188 41.859 42.059 -0.021 0.000 1.379 11 L HN -0.468 7.650 8.230 -0.079 0.064 0.563 12 G N -0.515 108.269 108.800 -0.028 0.000 2.445 12 G HA2 0.144 4.103 3.960 -0.001 0.000 0.204 12 G HA3 0.144 4.115 3.960 0.019 0.000 0.204 12 G C 0.341 175.241 174.900 0.000 0.000 1.542 12 G CA 0.874 45.974 45.100 -0.000 0.000 0.584 12 G HN -0.365 7.825 8.290 -0.057 0.066 1.127 13 K N 0.761 121.160 120.400 -0.001 0.000 2.442 13 K HA -0.033 4.307 4.320 0.033 0.000 0.198 13 K C 0.181 176.768 176.600 -0.022 0.000 1.044 13 K CA 1.863 58.157 56.287 0.011 0.000 0.948 13 K CB -0.007 32.524 32.500 0.053 0.000 0.762 13 K HN -0.382 7.861 8.250 -0.013 0.000 0.472 14 I N -9.007 111.535 120.570 -0.047 0.000 3.132 14 I HA 0.152 4.297 4.170 -0.040 0.000 0.255 14 I C 1.408 177.506 176.117 -0.031 0.000 1.118 14 I CA 0.738 62.009 61.300 -0.049 0.000 1.463 14 I CB -0.481 37.473 38.000 -0.077 0.000 1.356 14 I HN -0.553 7.567 8.210 -0.056 0.057 0.463 15 N N 2.300 120.982 118.700 -0.030 0.000 2.334 15 N HA -0.274 4.454 4.740 -0.019 0.000 0.187 15 N C 1.884 177.388 175.510 -0.010 0.000 1.016 15 N CA 3.146 56.185 53.050 -0.018 0.000 0.879 15 N CB -0.167 38.312 38.487 -0.013 0.000 0.965 15 N HN -0.094 8.263 8.380 -0.037 0.000 0.438 16 L N -1.413 119.805 121.223 -0.007 0.000 2.217 16 L HA -0.227 4.114 4.340 0.001 0.000 0.211 16 L C 1.887 178.755 176.870 -0.003 0.000 1.107 16 L CA 2.853 57.692 54.840 -0.001 0.000 0.783 16 L CB -0.534 41.528 42.059 0.005 0.000 0.919 16 L HN -0.021 8.234 8.230 -0.010 -0.031 0.442 17 K N -0.715 119.681 120.400 -0.007 0.000 2.076 17 K HA -0.212 4.106 4.320 -0.004 0.000 0.204 17 K C 2.001 178.596 176.600 -0.008 0.000 1.051 17 K CA 2.840 59.123 56.287 -0.008 0.000 0.949 17 K CB 0.119 32.612 32.500 -0.011 0.000 0.726 17 K HN 0.407 8.487 8.250 -0.012 0.163 0.443 18 A N -1.362 121.451 122.820 -0.011 0.000 2.014 18 A HA -0.095 4.220 4.320 -0.009 0.000 0.218 18 A C 1.780 179.361 177.584 -0.006 0.000 1.163 18 A CA 2.381 54.413 52.037 -0.009 0.000 0.652 18 A CB -0.528 18.465 19.000 -0.012 0.000 0.808 18 A HN -0.377 7.765 8.150 -0.014 0.000 0.449 19 L N -1.646 119.575 121.223 -0.004 0.000 2.083 19 L HA -0.294 4.045 4.340 -0.001 0.000 0.209 19 L C 1.001 177.870 176.870 -0.001 0.000 1.083 19 L CA 3.105 57.944 54.840 -0.002 0.000 0.752 19 L CB -0.373 41.686 42.059 -0.000 0.000 0.899 19 L HN 0.134 8.142 8.230 -0.005 0.219 0.433 20 A N -2.602 120.218 122.820 -0.001 0.000 2.070 20 A HA -0.273 4.047 4.320 0.000 0.000 0.220 20 A C 1.029 178.612 177.584 -0.001 0.000 1.159 20 A CA 2.601 54.637 52.037 -0.001 0.000 0.656 20 A CB -1.144 17.855 19.000 -0.001 0.000 0.800 20 A HN -0.260 7.791 8.150 -0.002 0.097 0.453 21 A N -2.573 120.246 122.820 -0.002 0.000 1.984 21 A HA -0.017 4.302 4.320 -0.002 0.000 0.214 21 A C 1.755 179.338 177.584 -0.001 0.000 1.173 21 A CA 2.090 54.126 52.037 -0.002 0.000 0.673 21 A CB 0.180 19.178 19.000 -0.004 0.000 0.830 21 A HN -0.416 7.554 8.150 -0.003 0.178 0.453 22 L N -2.313 118.909 121.223 -0.001 0.000 2.240 22 L HA -0.030 4.310 4.340 0.000 0.000 0.211 22 L C 1.612 178.482 176.870 0.001 0.000 1.106 22 L CA 2.722 57.562 54.840 -0.000 0.000 0.793 22 L CB -0.854 41.205 42.059 0.000 0.000 0.927 22 L HN -0.309 7.811 8.230 -0.001 0.110 0.446 23 A N -1.076 121.744 122.820 0.000 0.000 2.123 23 A HA -0.099 4.222 4.320 0.001 0.000 0.214 23 A C 1.894 179.478 177.584 0.001 0.000 1.152 23 A CA 2.703 54.741 52.037 0.001 0.000 0.728 23 A CB -0.694 18.307 19.000 0.001 0.000 0.814 23 A HN 0.869 8.889 8.150 0.000 0.129 0.464 24 K N -2.025 118.376 120.400 0.000 0.000 2.243 24 K HA -0.196 4.124 4.320 0.000 0.000 0.201 24 K C 1.306 177.907 176.600 0.000 0.000 1.051 24 K CA 2.198 58.485 56.287 0.000 0.000 0.970 24 K CB 0.078 32.578 32.500 -0.000 0.000 0.755 24 K HN -0.390 7.710 8.250 -0.000 0.150 0.465 25 K N -0.751 119.650 120.400 0.000 0.000 2.067 25 K HA -0.098 4.222 4.320 0.000 0.000 0.203 25 K C 1.904 178.505 176.600 0.001 0.000 1.048 25 K CA 2.540 58.827 56.287 0.000 0.000 0.954 25 K CB 0.237 32.737 32.500 0.000 0.000 0.737 25 K HN -0.601 7.523 8.250 0.000 0.126 0.444 26 I N -5.171 115.399 120.570 0.001 0.000 2.567 26 I HA -0.186 3.985 4.170 0.001 0.000 0.257 26 I C 0.466 176.583 176.117 0.001 0.000 1.184 26 I CA 1.267 62.568 61.300 0.001 0.000 1.451 26 I CB 0.073 38.074 38.000 0.002 0.000 1.089 26 I HN -0.407 7.803 8.210 0.001 0.000 0.441 27 L N 0.000 121.224 121.223 0.001 0.000 2.949 27 L HA 0.000 4.341 4.340 0.001 0.000 0.249 27 L CA 0.000 54.841 54.840 0.001 0.000 0.813 27 L CB 0.000 42.060 42.059 0.001 0.000 0.961 27 L HN 0.000 8.105 8.230 0.001 0.126 0.502