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 2e75_1_F DATA FIRST_RESID 1 DATA SEQUENCE MTEEMLYAAL LSFGLIFVGW GLGVLLLKIQ GA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 T N -0.891 113.664 114.554 0.000 0.000 2.992 2 T HA 0.219 4.570 4.350 0.000 0.000 0.255 2 T C 1.010 175.723 174.700 0.022 0.000 0.938 2 T CA 0.720 62.828 62.100 0.014 0.000 0.895 2 T CB 0.294 69.171 68.868 0.015 0.000 1.221 2 T HN 0.364 nan 8.240 nan 0.000 0.512 3 E N 1.242 121.442 120.200 -0.000 0.000 2.418 3 E HA -0.014 4.336 4.350 0.000 0.000 0.197 3 E C 1.386 177.978 176.600 -0.013 0.000 1.026 3 E CA 0.620 57.016 56.400 -0.008 0.000 0.862 3 E CB 0.333 29.993 29.700 -0.067 0.000 0.799 3 E HN 0.667 nan 8.360 nan 0.000 0.518 4 E N 1.101 121.299 120.200 -0.004 0.000 2.022 4 E HA -0.059 4.291 4.350 0.000 0.000 0.193 4 E C 2.031 178.700 176.600 0.115 0.000 0.969 4 E CA 0.573 56.996 56.400 0.039 0.000 0.834 4 E CB -0.154 29.555 29.700 0.015 0.000 0.798 4 E HN 0.065 nan 8.360 nan 0.000 0.467 5 M N 0.789 120.433 119.600 0.075 0.000 2.217 5 M HA -0.297 4.183 4.480 0.000 0.000 0.245 5 M C 1.525 177.889 176.300 0.107 0.000 1.101 5 M CA 1.557 56.905 55.300 0.079 0.000 1.050 5 M CB -0.056 32.578 32.600 0.056 0.000 1.357 5 M HN 0.115 nan 8.290 nan 0.000 0.394 6 L N -1.216 120.087 121.223 0.133 0.000 2.051 6 L HA -0.103 4.237 4.340 0.000 0.000 0.202 6 L C 2.132 179.098 176.870 0.160 0.000 1.097 6 L CA 1.645 56.564 54.840 0.133 0.000 0.762 6 L CB -1.499 40.630 42.059 0.115 0.000 0.913 6 L HN 0.365 nan 8.230 nan 0.000 0.447 7 Y N 0.299 120.612 120.300 0.021 0.000 2.244 7 Y HA -0.478 4.072 4.550 0.000 0.000 0.217 7 Y C 2.483 178.407 175.900 0.040 0.000 1.315 7 Y CA 2.424 60.539 58.100 0.026 0.000 0.957 7 Y CB -1.296 37.177 38.460 0.021 0.000 0.746 7 Y HN 0.385 nan 8.280 nan 0.000 0.545 8 A N -0.674 122.267 122.820 0.201 0.000 2.106 8 A HA -0.173 4.147 4.320 0.000 0.000 0.207 8 A C 2.432 180.074 177.584 0.098 0.000 1.226 8 A CA 3.154 55.268 52.037 0.127 0.000 0.783 8 A CB -1.787 17.281 19.000 0.114 0.000 0.826 8 A HN 1.090 nan 8.150 nan 0.000 0.507 9 A N -1.328 121.555 122.820 0.106 0.000 1.698 9 A HA -0.359 3.961 4.320 0.000 0.000 0.315 9 A C 2.001 179.668 177.584 0.139 0.000 3.574 9 A CA 2.916 55.031 52.037 0.130 0.000 0.952 9 A CB -1.458 17.609 19.000 0.112 0.000 0.759 9 A HN 0.795 nan 8.150 nan 0.000 0.516 10 L N -1.263 119.989 121.223 0.049 0.000 1.978 10 L HA -0.241 4.099 4.340 0.000 0.000 0.218 10 L C 2.716 179.609 176.870 0.038 0.000 1.075 10 L CA 2.526 57.354 54.840 -0.019 0.000 0.767 10 L CB -1.781 40.204 42.059 -0.124 0.000 0.890 10 L HN 0.544 nan 8.230 nan 0.000 0.434 11 L N -0.631 120.594 121.223 0.003 0.000 2.093 11 L HA -0.163 4.177 4.340 0.000 0.000 0.208 11 L C 2.749 179.697 176.870 0.130 0.000 1.085 11 L CA 1.443 56.304 54.840 0.034 0.000 0.755 11 L CB -0.874 41.183 42.059 -0.004 0.000 0.904 11 L HN 0.406 nan 8.230 nan 0.000 0.435 12 S N -0.021 115.762 115.700 0.140 0.000 2.351 12 S HA -0.283 4.187 4.470 0.000 0.000 0.220 12 S C 2.031 176.735 174.600 0.173 0.000 1.035 12 S CA 1.163 59.438 58.200 0.125 0.000 1.031 12 S CB -1.172 62.089 63.200 0.101 0.000 0.928 12 S HN 0.345 nan 8.310 nan 0.000 0.433 13 F N 2.663 122.656 119.950 0.072 0.000 2.025 13 F HA -0.131 4.396 4.527 0.000 0.000 0.297 13 F C 2.773 178.743 175.800 0.283 0.000 1.171 13 F CA 1.835 59.923 58.000 0.147 0.000 1.204 13 F CB -1.075 38.023 39.000 0.162 0.000 0.948 13 F HN 0.386 nan 8.300 nan 0.000 0.512 14 G N 0.085 109.305 108.800 0.700 0.000 2.475 14 G HA2 -0.275 3.685 3.960 0.000 0.000 0.220 14 G HA3 -0.275 3.685 3.960 0.000 0.000 0.220 14 G C 1.522 176.724 174.900 0.504 0.000 1.125 14 G CA 1.204 46.643 45.100 0.565 0.000 0.755 14 G HN 0.409 nan 8.290 nan 0.000 0.565 15 L N -0.127 121.280 121.223 0.307 0.000 2.131 15 L HA 0.014 4.354 4.340 0.000 0.000 0.210 15 L C 2.696 179.696 176.870 0.216 0.000 1.092 15 L CA 0.445 55.410 54.840 0.209 0.000 0.759 15 L CB -0.254 41.878 42.059 0.121 0.000 0.903 15 L HN 0.175 nan 8.230 nan 0.000 0.435 16 I N -0.933 119.740 120.570 0.172 0.000 2.118 16 I HA -0.372 3.799 4.170 0.000 0.000 0.241 16 I C 2.233 178.382 176.117 0.053 0.000 1.070 16 I CA 1.789 63.065 61.300 -0.040 0.000 1.327 16 I CB -0.262 37.532 38.000 -0.345 0.000 1.034 16 I HN 0.056 nan 8.210 nan 0.000 0.405 17 F N -0.119 119.997 119.950 0.276 0.000 2.043 17 F HA -0.338 4.189 4.527 0.000 0.000 0.297 17 F C 2.475 178.407 175.800 0.220 0.000 1.118 17 F CA 1.930 60.133 58.000 0.338 0.000 1.202 17 F CB -1.280 37.877 39.000 0.262 0.000 0.965 17 F HN -0.126 nan 8.300 nan 0.000 0.482 18 V N 0.435 120.579 119.914 0.384 0.000 2.250 18 V HA -0.362 3.758 4.120 0.000 0.000 0.253 18 V C 2.642 178.849 176.094 0.189 0.000 1.065 18 V CA 2.158 64.585 62.300 0.211 0.000 1.039 18 V CB -1.796 30.116 31.823 0.148 0.000 0.647 18 V HN 0.560 nan 8.190 nan 0.000 0.446 19 G N -1.243 107.667 108.800 0.183 0.000 2.446 19 G HA2 -0.317 3.643 3.960 0.000 0.000 0.217 19 G HA3 -0.317 3.643 3.960 0.000 0.000 0.217 19 G C 1.247 176.281 174.900 0.223 0.000 1.168 19 G CA 0.902 46.090 45.100 0.147 0.000 0.771 19 G HN 0.549 nan 8.290 nan 0.000 0.551 20 W N 1.968 123.278 121.300 0.016 0.000 2.289 20 W HA -0.176 4.484 4.660 0.000 0.000 0.331 20 W C 2.444 178.992 176.519 0.048 0.000 1.283 20 W CA 2.363 59.717 57.345 0.017 0.000 1.252 20 W CB -0.997 28.479 29.460 0.025 0.000 1.153 20 W HN 0.136 nan 8.180 nan 0.000 0.467 21 G N 0.220 109.127 108.800 0.179 0.000 2.402 21 G HA2 -0.245 3.715 3.960 0.000 0.000 0.216 21 G HA3 -0.245 3.715 3.960 0.000 0.000 0.216 21 G C 1.766 176.704 174.900 0.063 0.000 1.162 21 G CA 0.879 45.959 45.100 -0.034 0.000 0.777 21 G HN 0.327 nan 8.290 nan 0.000 0.539 22 L N 0.941 122.224 121.223 0.100 0.000 2.089 22 L HA -0.090 4.250 4.340 0.000 0.000 0.213 22 L C 2.910 179.832 176.870 0.087 0.000 1.079 22 L CA 1.675 56.562 54.840 0.080 0.000 0.758 22 L CB -0.388 41.720 42.059 0.082 0.000 0.891 22 L HN 0.307 nan 8.230 nan 0.000 0.433 23 G N -1.378 107.504 108.800 0.137 0.000 2.556 23 G HA2 -0.212 3.748 3.960 0.000 0.000 0.215 23 G HA3 -0.212 3.748 3.960 0.000 0.000 0.215 23 G C 1.468 176.440 174.900 0.121 0.000 1.258 23 G CA 1.013 46.195 45.100 0.137 0.000 0.811 23 G HN 0.207 nan 8.290 nan 0.000 0.557 24 V N 1.291 121.310 119.914 0.174 0.000 2.251 24 V HA -0.339 3.781 4.120 0.000 0.000 0.259 24 V C 2.706 178.833 176.094 0.055 0.000 1.078 24 V CA 2.374 64.744 62.300 0.117 0.000 1.072 24 V CB -0.971 30.878 31.823 0.044 0.000 0.681 24 V HN 0.407 nan 8.190 nan 0.000 0.454 25 L N -1.191 120.052 121.223 0.033 0.000 1.961 25 L HA -0.172 4.168 4.340 0.000 0.000 0.210 25 L C 2.530 179.416 176.870 0.026 0.000 1.072 25 L CA 1.599 56.449 54.840 0.018 0.000 0.749 25 L CB -0.458 41.606 42.059 0.007 0.000 0.889 25 L HN 0.276 nan 8.230 nan 0.000 0.432 26 L N 0.063 121.306 121.223 0.034 0.000 2.095 26 L HA -0.367 3.973 4.340 0.000 0.000 0.229 26 L C 2.594 179.481 176.870 0.029 0.000 1.097 26 L CA 2.187 57.045 54.840 0.031 0.000 0.813 26 L CB -1.270 40.812 42.059 0.039 0.000 0.907 26 L HN 0.414 nan 8.230 nan 0.000 0.445 27 L N -1.027 120.218 121.223 0.038 0.000 1.989 27 L HA -0.307 4.033 4.340 0.000 0.000 0.211 27 L C 2.641 179.528 176.870 0.028 0.000 1.071 27 L CA 1.639 56.501 54.840 0.037 0.000 0.749 27 L CB -0.313 41.777 42.059 0.051 0.000 0.890 27 L HN 0.301 nan 8.230 nan 0.000 0.431 28 K N -0.278 120.136 120.400 0.024 0.000 2.000 28 K HA -0.278 4.042 4.320 0.000 0.000 0.218 28 K C 1.868 178.476 176.600 0.013 0.000 1.053 28 K CA 1.927 58.224 56.287 0.015 0.000 0.946 28 K CB -0.514 31.991 32.500 0.009 0.000 0.723 28 K HN 0.183 nan 8.250 nan 0.000 0.446 29 I N 2.120 122.697 120.570 0.013 0.000 2.908 29 I HA -0.269 3.901 4.170 0.000 0.000 0.271 29 I C 1.666 177.790 176.117 0.011 0.000 1.275 29 I CA 1.631 62.938 61.300 0.011 0.000 1.446 29 I CB -0.850 37.156 38.000 0.010 0.000 1.092 29 I HN 0.331 nan 8.210 nan 0.000 0.482 30 Q N -0.269 119.539 119.800 0.013 0.000 2.431 30 Q HA 0.391 4.731 4.340 0.000 0.000 0.244 30 Q C 1.307 177.314 176.000 0.011 0.000 0.880 30 Q CA 0.656 56.467 55.803 0.012 0.000 0.954 30 Q CB 0.070 28.816 28.738 0.014 0.000 1.105 30 Q HN 0.305 nan 8.270 nan 0.000 0.558 31 G N -0.062 108.746 108.800 0.013 0.000 2.157 31 G HA2 0.301 4.261 3.960 0.000 0.000 0.118 31 G HA3 0.301 4.261 3.960 0.000 0.000 0.118 31 G C -0.044 174.864 174.900 0.013 0.000 1.032 31 G CA -0.199 44.907 45.100 0.011 0.000 0.697 31 G HN 0.994 nan 8.290 nan 0.000 0.495 32 A N 0.000 122.830 122.820 0.016 0.000 0.000 32 A HA 0.000 4.320 4.320 0.000 0.000 0.000 32 A CA 0.000 52.047 52.037 0.017 0.000 0.000 32 A CB 0.000 19.008 19.000 0.014 0.000 0.000 32 A HN 0.000 nan 8.150 nan 0.000 0.000