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 2ro3_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKSIGVVRKV DELGRIVMPI ELRRALDIAI KDSIEFFVDG DKIILKKYKP DATA SEQUENCE HGVC 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 4.479 4.480 -0.001 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 K N 1.991 122.391 120.400 0.000 0.000 2.836 2 K HA 0.268 4.589 4.320 0.002 0.000 0.300 2 K C 0.911 177.512 176.600 0.002 0.000 1.004 2 K CA -0.890 55.398 56.287 0.001 0.000 1.140 2 K CB 0.902 33.402 32.500 0.001 0.000 1.458 2 K HN -0.161 8.123 8.250 -0.001 -0.035 0.550 3 S N -0.100 115.602 115.700 0.003 0.000 2.359 3 S HA -0.275 4.197 4.470 0.004 0.000 0.224 3 S C 1.081 175.683 174.600 0.004 0.000 1.035 3 S CA 2.631 60.834 58.200 0.004 0.000 1.018 3 S CB -0.337 62.867 63.200 0.005 0.000 0.876 3 S HN 0.160 8.472 8.310 0.003 0.000 0.448 4 I N -0.647 119.925 120.570 0.003 0.000 2.400 4 I HA -0.013 4.159 4.170 0.004 0.000 0.248 4 I C 1.280 177.398 176.117 0.001 0.000 1.109 4 I CA 0.300 61.601 61.300 0.003 0.000 1.425 4 I CB 0.382 38.383 38.000 0.003 0.000 1.094 4 I HN -0.424 7.788 8.210 0.003 0.000 0.425 5 G N -0.233 108.567 108.800 0.000 0.000 2.221 5 G HA2 -0.259 3.743 3.960 -0.001 0.000 0.265 5 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.265 5 G C -0.650 174.249 174.900 -0.002 0.000 1.041 5 G CA 0.233 45.333 45.100 -0.001 0.000 0.807 5 G HN -0.101 8.160 8.290 0.000 0.030 0.502 6 V N -5.006 114.905 119.914 -0.004 0.000 2.628 6 V HA 0.352 4.470 4.120 -0.005 0.000 0.306 6 V C -1.366 174.723 176.094 -0.009 0.000 1.045 6 V CA -1.472 60.825 62.300 -0.005 0.000 0.905 6 V CB 1.871 33.692 31.823 -0.005 0.000 0.997 6 V HN -0.728 7.439 8.190 -0.003 0.021 0.436 7 V N 3.519 123.427 119.914 -0.009 0.000 2.680 7 V HA 0.223 4.333 4.120 -0.015 0.000 0.309 7 V C -0.842 175.243 176.094 -0.015 0.000 1.052 7 V CA -0.775 61.517 62.300 -0.013 0.000 0.908 7 V CB 1.449 33.265 31.823 -0.011 0.000 1.001 7 V HN 0.062 8.247 8.190 -0.008 0.000 0.431 8 R N 4.356 124.845 120.500 -0.020 0.000 2.711 8 R HA 0.256 4.586 4.340 -0.017 0.000 0.284 8 R C -0.981 175.306 176.300 -0.022 0.000 0.968 8 R CA -1.193 54.895 56.100 -0.021 0.000 0.924 8 R CB 1.565 31.848 30.300 -0.028 0.000 1.162 8 R HN 0.192 8.448 8.270 -0.023 0.000 0.465 9 K N 1.986 122.375 120.400 -0.018 0.000 2.213 9 K HA 0.148 4.457 4.320 -0.019 0.000 0.270 9 K C -0.016 176.572 176.600 -0.020 0.000 1.002 9 K CA -1.301 54.975 56.287 -0.018 0.000 0.868 9 K CB 0.277 32.769 32.500 -0.013 0.000 1.093 9 K HN 0.265 8.505 8.250 -0.016 0.000 0.454 10 V N 5.267 125.168 119.914 -0.023 0.000 2.694 10 V HA -0.344 3.867 4.120 -0.030 -0.109 0.306 10 V C 0.540 176.624 176.094 -0.017 0.000 1.054 10 V CA 1.127 63.413 62.300 -0.024 0.000 1.161 10 V CB 0.468 32.275 31.823 -0.026 0.000 0.916 10 V HN 0.388 8.565 8.190 -0.023 0.000 0.490 11 D N 7.697 128.088 120.400 -0.016 0.000 2.157 11 D HA -0.247 4.387 4.640 -0.010 0.000 0.197 11 D C 0.450 176.744 176.300 -0.010 0.000 0.995 11 D CA 2.536 56.530 54.000 -0.011 0.000 0.860 11 D CB 0.803 41.597 40.800 -0.009 0.000 1.016 11 D HN 0.524 8.772 8.370 -0.020 0.110 0.452 12 E N -4.950 115.244 120.200 -0.009 0.000 2.447 12 E HA -0.080 4.264 4.350 -0.009 0.000 0.244 12 E C 0.328 176.923 176.600 -0.008 0.000 1.098 12 E CA 0.349 56.744 56.400 -0.008 0.000 1.724 12 E CB 0.979 30.676 29.700 -0.005 0.000 3.247 12 E HN -0.200 8.154 8.360 -0.010 0.000 1.055 13 L N -0.662 120.557 121.223 -0.007 0.000 2.313 13 L HA -0.071 4.267 4.340 -0.004 0.000 0.214 13 L C 1.012 177.877 176.870 -0.009 0.000 1.119 13 L CA 1.458 56.296 54.840 -0.004 0.000 0.809 13 L CB 0.404 42.463 42.059 0.000 0.000 0.933 13 L HN -0.347 8.115 8.230 -0.006 -0.236 0.449 14 G N -5.049 103.741 108.800 -0.016 0.000 2.227 14 G HA2 -0.318 3.622 3.960 -0.034 0.000 0.168 14 G HA3 -0.318 3.625 3.960 -0.029 0.000 0.168 14 G C -0.663 174.214 174.900 -0.038 0.000 1.006 14 G CA -0.633 44.449 45.100 -0.030 0.000 0.684 14 G HN -0.106 8.118 8.290 -0.015 0.058 0.489 15 R N 1.346 121.832 120.500 -0.022 0.000 2.401 15 R HA 0.067 4.394 4.340 -0.022 0.000 0.299 15 R C -1.005 175.279 176.300 -0.028 0.000 1.064 15 R CA 0.520 56.608 56.100 -0.020 0.000 1.000 15 R CB 0.245 30.542 30.300 -0.005 0.000 0.973 15 R HN -0.054 8.207 8.270 -0.015 0.000 0.438 16 I N -0.527 120.020 120.570 -0.038 0.000 3.457 16 I HA 0.338 4.491 4.170 -0.027 0.000 0.307 16 I C -1.615 174.486 176.117 -0.026 0.000 1.138 16 I CA -2.123 59.155 61.300 -0.036 0.000 0.974 16 I CB 3.607 41.575 38.000 -0.053 0.000 1.324 16 I HN 0.269 8.453 8.210 -0.045 0.000 0.485 17 V N 3.548 123.449 119.914 -0.022 0.000 2.313 17 V HA 0.318 4.434 4.120 -0.006 0.000 0.278 17 V C -1.488 174.598 176.094 -0.012 0.000 1.017 17 V CA -1.373 60.920 62.300 -0.011 0.000 0.823 17 V CB 0.888 32.707 31.823 -0.006 0.000 1.010 17 V HN 0.234 8.410 8.190 -0.025 0.000 0.443 18 M N 8.655 128.251 119.600 -0.006 0.000 2.235 18 M HA 0.383 4.857 4.480 -0.010 0.000 0.351 18 M C -1.602 174.701 176.300 0.006 0.000 1.178 18 M CA -4.037 51.262 55.300 -0.001 0.000 1.143 18 M CB -2.154 30.452 32.600 0.010 0.000 1.530 18 M HN 0.228 8.518 8.290 -0.000 0.000 0.461 19 P HA 0.367 4.791 4.420 0.006 0.000 0.281 19 P C 0.417 177.725 177.300 0.012 0.000 1.264 19 P CA -1.628 61.476 63.100 0.008 0.000 0.824 19 P CB 1.259 32.962 31.700 0.005 0.000 1.092 20 I N 1.084 121.661 120.570 0.011 0.000 2.300 20 I HA -0.500 3.678 4.170 0.015 0.000 0.252 20 I C 0.907 177.032 176.117 0.014 0.000 1.119 20 I CA 2.571 63.879 61.300 0.013 0.000 1.384 20 I CB 0.086 38.092 38.000 0.010 0.000 1.062 20 I HN 0.441 8.656 8.210 0.009 0.000 0.426 21 E N -2.034 118.173 120.200 0.012 0.000 2.130 21 E HA -0.322 4.035 4.350 0.012 0.000 0.196 21 E C 2.561 179.171 176.600 0.017 0.000 0.998 21 E CA 3.462 59.870 56.400 0.013 0.000 0.806 21 E CB -1.122 28.584 29.700 0.010 0.000 0.738 21 E HN 0.564 8.911 8.360 0.010 0.020 0.459 22 L N -1.172 120.063 121.223 0.019 0.000 2.109 22 L HA -0.212 4.144 4.340 0.026 0.000 0.207 22 L C 1.619 178.507 176.870 0.030 0.000 1.086 22 L CA 3.158 58.014 54.840 0.026 0.000 0.760 22 L CB -0.099 41.978 42.059 0.029 0.000 0.910 22 L HN -0.054 8.045 8.230 0.017 0.141 0.437 23 R N -0.773 119.744 120.500 0.027 0.000 2.066 23 R HA -0.362 3.998 4.340 0.033 0.000 0.232 23 R C 2.777 179.092 176.300 0.026 0.000 1.131 23 R CA 3.866 59.983 56.100 0.028 0.000 0.955 23 R CB -0.403 29.911 30.300 0.024 0.000 0.851 23 R HN -0.495 7.700 8.270 0.024 0.089 0.432 24 R N -0.863 119.650 120.500 0.021 0.000 2.080 24 R HA -0.334 4.017 4.340 0.019 0.000 0.236 24 R C 2.011 178.324 176.300 0.022 0.000 1.137 24 R CA 2.888 59.000 56.100 0.019 0.000 0.943 24 R CB -0.354 29.955 30.300 0.016 0.000 0.846 24 R HN 0.288 8.459 8.270 0.020 0.111 0.431 25 A N -1.648 121.186 122.820 0.024 0.000 1.884 25 A HA -0.201 4.134 4.320 0.024 0.000 0.219 25 A C 1.058 178.662 177.584 0.034 0.000 1.197 25 A CA 2.423 54.476 52.037 0.027 0.000 0.637 25 A CB -0.030 18.987 19.000 0.027 0.000 0.827 25 A HN -0.053 7.995 8.150 0.022 0.115 0.450 26 L N -5.782 115.463 121.223 0.037 0.000 2.292 26 L HA -0.039 4.332 4.340 0.052 0.000 0.196 26 L C 0.539 177.435 176.870 0.042 0.000 1.246 26 L CA 0.495 55.362 54.840 0.045 0.000 0.864 26 L CB 0.846 42.933 42.059 0.046 0.000 1.044 26 L HN -0.410 7.841 8.230 0.035 0.000 0.504 27 D N -2.003 118.421 120.400 0.040 0.000 4.100 27 D HA 0.011 4.670 4.640 0.032 0.000 0.215 27 D C -2.122 174.201 176.300 0.038 0.000 1.464 27 D CA 0.135 54.157 54.000 0.037 0.000 1.161 27 D CB 0.098 40.922 40.800 0.041 0.000 1.250 27 D HN -0.119 8.275 8.370 0.041 0.000 0.864 28 I N 0.321 120.912 120.570 0.035 0.000 2.392 28 I HA 0.345 4.597 4.170 0.037 -0.060 0.295 28 I C -1.483 174.651 176.117 0.027 0.000 0.985 28 I CA -1.577 59.744 61.300 0.034 0.000 1.221 28 I CB 1.234 39.256 38.000 0.037 0.000 1.366 28 I HN -0.383 7.743 8.210 0.032 0.103 0.467 29 A N 7.216 130.051 122.820 0.026 0.000 1.977 29 A HA 0.382 4.714 4.320 0.019 0.000 0.197 29 A C -0.813 176.782 177.584 0.018 0.000 1.554 29 A CA 0.841 52.891 52.037 0.021 0.000 1.037 29 A CB 2.982 21.994 19.000 0.020 0.000 1.083 29 A HN 0.931 9.462 8.150 0.028 -0.364 0.471 30 I N -5.477 115.105 120.570 0.020 0.000 5.480 30 I HA -0.035 4.145 4.170 0.017 0.000 0.342 30 I C -1.258 174.870 176.117 0.018 0.000 0.876 30 I CA 1.126 62.436 61.300 0.017 0.000 1.721 30 I CB 0.933 38.941 38.000 0.013 0.000 2.620 30 I HN 0.151 8.739 8.210 0.023 -0.365 0.870 31 K N -0.354 120.057 120.400 0.018 0.000 2.567 31 K HA 0.085 4.415 4.320 0.017 0.000 0.199 31 K C -0.402 176.210 176.600 0.020 0.000 1.412 31 K CA 0.088 56.385 56.287 0.016 0.000 1.020 31 K CB 1.754 34.259 32.500 0.009 0.000 1.487 31 K HN -0.182 8.080 8.250 0.019 0.000 0.531 32 D N -0.992 119.422 120.400 0.024 0.000 4.078 32 D HA -0.292 4.369 4.640 0.035 0.000 0.196 32 D C -0.695 175.626 176.300 0.034 0.000 0.717 32 D CA 1.677 55.697 54.000 0.034 0.000 0.950 32 D CB -0.921 39.903 40.800 0.040 0.000 0.423 32 D HN -0.213 8.170 8.370 0.022 0.000 0.373 33 S N 0.030 115.756 115.700 0.043 0.000 2.679 33 S HA -0.006 4.463 4.470 -0.002 0.000 0.326 33 S C -1.962 172.671 174.600 0.055 0.000 0.851 33 S CA 0.503 58.726 58.200 0.039 0.000 0.787 33 S CB 1.783 65.040 63.200 0.096 0.000 1.027 33 S HN -0.006 8.332 8.310 0.048 0.000 0.496 34 I N 4.012 124.600 120.570 0.029 0.000 2.500 34 I HA 0.737 5.216 4.170 0.071 -0.266 0.286 34 I C -1.357 174.651 176.117 -0.182 0.000 1.063 34 I CA -0.962 60.374 61.300 0.060 0.000 1.062 34 I CB 2.798 40.944 38.000 0.244 0.000 1.223 34 I HN 0.318 8.523 8.210 -0.008 0.000 0.435 35 E N 7.011 127.109 120.200 -0.170 0.000 2.171 35 E HA 0.412 4.264 4.350 -0.829 0.000 0.271 35 E C -1.726 174.741 176.600 -0.222 0.000 0.916 35 E CA -2.149 54.020 56.400 -0.386 0.000 0.774 35 E CB 3.220 32.881 29.700 -0.065 0.000 1.128 35 E HN 0.819 9.055 8.360 -0.021 0.111 0.403 36 F N 2.071 122.061 119.950 0.067 0.000 2.507 36 F HA 1.047 5.846 4.527 0.091 -0.218 0.327 36 F C -0.296 175.583 175.800 0.131 0.000 1.068 36 F CA -3.377 54.674 58.000 0.084 0.000 0.965 36 F CB 2.211 41.243 39.000 0.053 0.000 1.192 36 F HN 0.193 7.899 8.300 -0.989 0.000 0.476 37 F N 1.480 121.541 119.950 0.185 0.000 2.538 37 F HA 0.339 4.917 4.527 0.086 0.000 0.325 37 F C -2.385 173.473 175.800 0.097 0.000 1.066 37 F CA -1.196 56.865 58.000 0.102 0.000 0.946 37 F CB 3.964 42.999 39.000 0.059 0.000 1.199 37 F HN 0.714 9.159 8.300 0.453 0.127 0.473 38 V N 5.377 125.183 119.914 -0.180 0.000 2.483 38 V HA 0.579 4.977 4.120 0.145 -0.190 0.297 38 V C -2.115 173.970 176.094 -0.015 0.000 1.027 38 V CA -1.436 60.855 62.300 -0.015 0.000 0.855 38 V CB 2.788 34.575 31.823 -0.059 0.000 0.995 38 V HN 0.247 7.940 8.190 -0.830 0.000 0.424 39 D N 9.171 129.697 120.400 0.211 0.000 2.462 39 D HA 0.222 5.003 4.640 0.235 0.000 0.249 39 D C 0.377 176.746 176.300 0.115 0.000 1.117 39 D CA -1.648 52.497 54.000 0.242 0.000 0.900 39 D CB 0.767 41.766 40.800 0.331 0.000 1.039 39 D HN 0.627 8.993 8.370 0.206 0.127 0.516 40 G N 6.749 115.587 108.800 0.064 0.000 4.230 40 G HA2 -0.512 3.463 3.960 0.025 0.000 0.340 40 G HA3 -0.512 3.475 3.960 0.045 0.000 0.340 40 G C -0.301 174.616 174.900 0.029 0.000 1.315 40 G CA 2.140 47.264 45.100 0.039 0.000 1.033 40 G HN 0.363 8.680 8.290 0.046 0.000 0.741 41 D N 2.392 122.813 120.400 0.035 0.000 2.599 41 D HA 0.151 4.801 4.640 0.016 0.000 0.249 41 D C -1.476 174.842 176.300 0.030 0.000 1.313 41 D CA -0.691 53.324 54.000 0.024 0.000 0.815 41 D CB 0.502 41.313 40.800 0.018 0.000 1.077 41 D HN 0.017 8.393 8.370 0.045 0.021 0.492 42 K N 0.148 120.578 120.400 0.051 0.000 2.435 42 K HA 0.329 4.672 4.320 0.039 0.000 0.251 42 K C -2.046 174.606 176.600 0.087 0.000 0.954 42 K CA -1.099 55.225 56.287 0.061 0.000 0.820 42 K CB 2.956 35.499 32.500 0.072 0.000 1.292 42 K HN -0.337 7.765 8.250 0.062 0.186 0.436 43 I N 1.399 122.014 120.570 0.074 0.000 2.646 43 I HA 0.750 5.200 4.170 0.146 -0.192 0.299 43 I C -0.439 175.752 176.117 0.123 0.000 1.036 43 I CA -2.453 58.906 61.300 0.098 0.000 1.074 43 I CB 2.746 40.754 38.000 0.014 0.000 1.258 43 I HN 0.253 8.493 8.210 0.049 0.000 0.430 44 I N 4.811 125.501 120.570 0.201 0.000 2.545 44 I HA 0.242 4.470 4.170 0.097 0.000 0.292 44 I C -1.788 174.451 176.117 0.204 0.000 1.040 44 I CA -1.184 60.214 61.300 0.163 0.000 1.068 44 I CB 3.291 41.369 38.000 0.131 0.000 1.251 44 I HN 0.965 9.234 8.210 0.271 0.104 0.424 45 L N 5.541 126.849 121.223 0.140 0.000 2.381 45 L HA 0.595 5.279 4.340 0.302 -0.163 0.268 45 L C -1.091 175.818 176.870 0.064 0.000 0.997 45 L CA -1.208 53.744 54.840 0.186 0.000 0.818 45 L CB 3.135 45.310 42.059 0.193 0.000 1.310 45 L HN 0.270 8.551 8.230 0.084 0.000 0.416 46 K N 1.023 121.442 120.400 0.033 0.000 2.512 46 K HA 0.321 4.593 4.320 -0.080 0.000 0.263 46 K C -1.990 174.601 176.600 -0.016 0.000 0.966 46 K CA -2.268 53.968 56.287 -0.085 0.000 0.851 46 K CB 3.552 35.863 32.500 -0.314 0.000 1.395 46 K HN 0.710 9.013 8.250 0.088 0.000 0.440 47 K N 1.816 122.210 120.400 -0.010 0.000 2.249 47 K HA 0.080 4.648 4.320 0.067 -0.208 0.280 47 K C 0.210 176.843 176.600 0.055 0.000 1.033 47 K CA 0.126 56.441 56.287 0.046 0.000 0.946 47 K CB 0.776 33.310 32.500 0.057 0.000 1.005 47 K HN 0.356 8.590 8.250 -0.026 0.000 0.469 48 Y N 5.774 126.054 120.300 -0.033 0.000 2.163 48 Y HA -0.325 4.195 4.550 -0.051 0.000 0.288 48 Y C 1.243 177.145 175.900 0.003 0.000 1.136 48 Y CA 4.389 62.469 58.100 -0.033 0.000 1.147 48 Y CB 0.451 38.886 38.460 -0.043 0.000 0.987 48 Y HN 0.379 8.780 8.280 0.202 0.000 0.509 49 K N -0.665 119.792 120.400 0.096 0.000 2.015 49 K HA -0.252 4.079 4.320 0.017 0.000 0.216 49 K C -1.511 175.075 176.600 -0.024 0.000 1.052 49 K CA 1.859 58.163 56.287 0.029 0.000 0.937 49 K CB -1.892 30.650 32.500 0.070 0.000 0.719 49 K HN 0.234 8.600 8.250 0.192 0.000 0.446 50 P HA 0.068 4.506 4.420 0.030 0.000 0.272 50 P C -0.138 177.247 177.300 0.142 0.000 1.240 50 P CA 0.135 63.278 63.100 0.072 0.000 0.791 50 P CB 0.440 32.218 31.700 0.130 0.000 0.978 51 H N -1.854 117.169 119.070 -0.078 0.000 4.884 51 H HA -0.541 3.975 4.556 -0.067 0.000 0.061 51 H C 1.399 176.652 175.328 -0.123 0.000 0.590 51 H CA 2.325 58.320 56.048 -0.088 0.000 0.961 51 H CB -0.814 28.898 29.762 -0.083 0.000 0.443 51 H HN 0.549 8.838 8.280 0.016 0.000 0.794 52 G N 0.502 109.265 108.800 -0.061 0.000 4.754 52 G HA2 -0.484 3.263 3.960 -0.356 0.000 0.222 52 G HA3 -0.484 3.400 3.960 -0.127 0.000 0.222 52 G C -0.411 174.390 174.900 -0.165 0.000 1.377 52 G CA 0.738 45.723 45.100 -0.191 0.000 0.942 52 G HN 0.338 8.501 8.290 -0.076 0.081 0.671 53 V N 2.798 122.678 119.914 -0.055 0.000 3.096 53 V HA -0.086 4.017 4.120 -0.028 0.000 0.306 53 V C 0.619 176.719 176.094 0.011 0.000 1.088 53 V CA -1.221 61.068 62.300 -0.017 0.000 1.129 53 V CB 0.572 32.397 31.823 0.003 0.000 1.014 53 V HN -0.262 7.847 8.190 -0.034 0.061 0.486 54 C N 0.000 119.320 119.300 0.033 0.000 2.653 54 C HA 0.000 4.500 4.460 0.067 0.000 0.325 54 C CA 0.000 59.059 59.018 0.068 0.000 1.963 54 C CB 0.000 27.805 27.740 0.108 0.000 2.134 54 C HN 0.000 8.249 8.230 0.031 0.000 0.568