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 1a92_1_B DATA FIRST_RESID 12 DATA SEQUENCE GREDILEQWV SGRKKLEELE RDLRKLKKKI KKLEEDNPWL GNIKGIIGKY 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 12 G HA2 0.000 nan 3.960 nan 0.000 0.244 12 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 12 G C 0.000 174.900 174.900 -0.001 0.000 0.946 12 G CA 0.000 45.100 45.100 0.000 0.000 0.502 13 R N -0.444 120.052 120.500 -0.007 0.000 2.105 13 R HA -0.103 4.237 4.340 -0.000 0.000 0.239 13 R C 2.253 178.552 176.300 -0.002 0.000 1.135 13 R CA 1.803 57.895 56.100 -0.014 0.000 0.967 13 R CB -0.033 30.252 30.300 -0.024 0.000 0.861 13 R HN 0.658 nan 8.270 nan 0.000 0.442 14 E N 1.281 121.485 120.200 0.006 0.000 2.110 14 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 14 E C 1.507 178.124 176.600 0.028 0.000 0.988 14 E CA 1.860 58.270 56.400 0.017 0.000 0.804 14 E CB -0.170 29.539 29.700 0.015 0.000 0.745 14 E HN 0.202 nan 8.360 nan 0.000 0.458 15 D N -0.406 120.008 120.400 0.024 0.000 2.117 15 D HA -0.126 4.514 4.640 -0.000 0.000 0.198 15 D C 1.817 178.144 176.300 0.045 0.000 0.982 15 D CA 1.272 55.291 54.000 0.031 0.000 0.828 15 D CB -0.076 40.738 40.800 0.022 0.000 0.967 15 D HN 0.235 nan 8.370 nan 0.000 0.464 16 I N 0.539 121.131 120.570 0.037 0.000 2.226 16 I HA -0.179 3.991 4.170 -0.000 0.000 0.245 16 I C 2.364 178.538 176.117 0.095 0.000 1.100 16 I CA 0.660 61.989 61.300 0.050 0.000 1.374 16 I CB -1.033 36.973 38.000 0.010 0.000 1.057 16 I HN 0.221 nan 8.210 nan 0.000 0.413 17 L N 1.067 122.336 121.223 0.077 0.000 2.093 17 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 17 L C 2.370 179.354 176.870 0.190 0.000 1.085 17 L CA 1.741 56.663 54.840 0.137 0.000 0.755 17 L CB -0.628 41.478 42.059 0.078 0.000 0.904 17 L HN 0.198 nan 8.230 nan 0.000 0.435 18 E N -1.020 119.249 120.200 0.116 0.000 2.077 18 E HA -0.258 4.092 4.350 -0.000 0.000 0.193 18 E C 2.159 178.818 176.600 0.098 0.000 0.989 18 E CA 1.434 57.889 56.400 0.092 0.000 0.800 18 E CB -0.122 29.612 29.700 0.057 0.000 0.746 18 E HN 0.632 nan 8.360 nan 0.000 0.452 19 Q N -0.479 119.387 119.800 0.110 0.000 2.084 19 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 19 Q C 1.871 177.957 176.000 0.144 0.000 0.978 19 Q CA 1.463 57.328 55.803 0.103 0.000 0.844 19 Q CB -0.237 28.561 28.738 0.100 0.000 0.898 19 Q HN 0.389 nan 8.270 nan 0.000 0.426 20 W N 0.447 121.747 121.300 -0.000 0.000 2.379 20 W HA -0.176 4.484 4.660 -0.000 0.000 0.307 20 W C 1.932 178.451 176.519 -0.000 0.000 1.200 20 W CA 1.209 58.554 57.345 -0.000 0.000 1.297 20 W CB -0.285 29.175 29.460 -0.000 0.000 1.140 20 W HN -0.172 nan 8.180 nan 0.000 0.507 21 V N 0.268 120.246 119.914 0.108 0.000 2.427 21 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 21 V C 2.345 178.357 176.094 -0.137 0.000 1.051 21 V CA 2.217 64.459 62.300 -0.097 0.000 1.048 21 V CB -1.127 30.741 31.823 0.076 0.000 0.666 21 V HN 0.151 nan 8.190 nan 0.000 0.456 22 S N 0.611 116.278 115.700 -0.054 0.000 2.356 22 S HA -0.119 4.351 4.470 -0.000 0.000 0.223 22 S C 2.092 176.637 174.600 -0.093 0.000 1.032 22 S CA 1.378 59.546 58.200 -0.054 0.000 1.005 22 S CB -0.712 62.479 63.200 -0.014 0.000 0.867 22 S HN 0.680 nan 8.310 nan 0.000 0.449 23 G N 1.410 110.146 108.800 -0.108 0.000 2.422 23 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.218 23 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.218 23 G C 1.491 176.273 174.900 -0.195 0.000 1.146 23 G CA 0.370 45.396 45.100 -0.124 0.000 0.769 23 G HN 0.378 nan 8.290 nan 0.000 0.547 24 R N -0.039 120.261 120.500 -0.334 0.000 2.115 24 R HA 0.059 4.399 4.340 -0.000 0.000 0.226 24 R C 2.503 178.666 176.300 -0.228 0.000 1.100 24 R CA 1.155 57.034 56.100 -0.369 0.000 0.980 24 R CB -0.163 29.749 30.300 -0.648 0.000 0.875 24 R HN 0.318 nan 8.270 nan 0.000 0.445 25 K N 1.090 121.379 120.400 -0.185 0.000 2.002 25 K HA -0.214 4.106 4.320 -0.000 0.000 0.209 25 K C 2.030 178.576 176.600 -0.091 0.000 1.048 25 K CA 1.592 57.809 56.287 -0.118 0.000 0.930 25 K CB 0.041 32.488 32.500 -0.088 0.000 0.714 25 K HN -0.183 nan 8.250 nan 0.000 0.438 26 K N 1.023 121.372 120.400 -0.086 0.000 2.097 26 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 26 K C 2.000 178.561 176.600 -0.065 0.000 1.049 26 K CA 1.073 57.322 56.287 -0.063 0.000 0.933 26 K CB -0.456 32.011 32.500 -0.054 0.000 0.717 26 K HN 0.160 nan 8.250 nan 0.000 0.442 27 L N 1.367 122.538 121.223 -0.086 0.000 1.989 27 L HA -0.169 4.171 4.340 -0.000 0.000 0.211 27 L C 1.784 178.614 176.870 -0.067 0.000 1.071 27 L CA 1.961 56.754 54.840 -0.078 0.000 0.749 27 L CB -0.526 41.472 42.059 -0.103 0.000 0.890 27 L HN 0.295 nan 8.230 nan 0.000 0.431 28 E N -0.720 119.434 120.200 -0.077 0.000 2.110 28 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 28 E C 2.053 178.625 176.600 -0.047 0.000 0.988 28 E CA 1.481 57.844 56.400 -0.062 0.000 0.804 28 E CB -0.083 29.576 29.700 -0.069 0.000 0.745 28 E HN 0.609 nan 8.360 nan 0.000 0.458 29 E N 0.439 120.610 120.200 -0.047 0.000 2.072 29 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 29 E C 2.146 178.727 176.600 -0.031 0.000 0.985 29 E CA 0.724 57.102 56.400 -0.036 0.000 0.801 29 E CB -0.044 29.634 29.700 -0.035 0.000 0.750 29 E HN 0.243 nan 8.360 nan 0.000 0.452 30 L N 0.978 122.181 121.223 -0.033 0.000 2.093 30 L HA -0.186 4.153 4.340 -0.000 0.000 0.208 30 L C 2.291 179.145 176.870 -0.025 0.000 1.085 30 L CA 1.190 56.014 54.840 -0.027 0.000 0.755 30 L CB -0.287 41.755 42.059 -0.028 0.000 0.904 30 L HN 0.129 nan 8.230 nan 0.000 0.435 31 E N -0.401 119.782 120.200 -0.029 0.000 2.106 31 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 31 E C 2.254 178.840 176.600 -0.023 0.000 0.984 31 E CA 0.671 57.056 56.400 -0.025 0.000 0.806 31 E CB -0.037 29.646 29.700 -0.029 0.000 0.750 31 E HN 0.326 nan 8.360 nan 0.000 0.458 32 R N 1.052 121.538 120.500 -0.024 0.000 2.066 32 R HA -0.152 4.188 4.340 -0.000 0.000 0.232 32 R C 1.406 177.695 176.300 -0.018 0.000 1.131 32 R CA 1.675 57.763 56.100 -0.021 0.000 0.955 32 R CB 0.010 30.297 30.300 -0.022 0.000 0.851 32 R HN 0.054 nan 8.270 nan 0.000 0.432 33 D N 0.925 121.314 120.400 -0.019 0.000 2.117 33 D HA -0.178 4.462 4.640 -0.000 0.000 0.197 33 D C 1.862 178.152 176.300 -0.016 0.000 0.987 33 D CA 0.823 54.813 54.000 -0.016 0.000 0.829 33 D CB -0.217 40.573 40.800 -0.016 0.000 0.961 33 D HN 0.158 nan 8.370 nan 0.000 0.460 34 L N 0.898 122.111 121.223 -0.017 0.000 2.017 34 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 34 L C 2.295 179.156 176.870 -0.016 0.000 1.073 34 L CA 1.599 56.429 54.840 -0.016 0.000 0.745 34 L CB -0.234 41.816 42.059 -0.016 0.000 0.894 34 L HN -0.126 nan 8.230 nan 0.000 0.432 35 R N -0.742 119.748 120.500 -0.016 0.000 2.073 35 R HA -0.167 4.173 4.340 -0.000 0.000 0.234 35 R C 2.322 178.613 176.300 -0.016 0.000 1.134 35 R CA 1.681 57.772 56.100 -0.016 0.000 0.952 35 R CB -0.202 30.088 30.300 -0.015 0.000 0.850 35 R HN 0.368 nan 8.270 nan 0.000 0.433 36 K N 0.239 120.630 120.400 -0.015 0.000 2.026 36 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 36 K C 2.059 178.649 176.600 -0.016 0.000 1.048 36 K CA 1.011 57.289 56.287 -0.015 0.000 0.929 36 K CB -0.261 32.231 32.500 -0.014 0.000 0.713 36 K HN 0.026 nan 8.250 nan 0.000 0.439 37 L N 2.140 123.353 121.223 -0.016 0.000 2.046 37 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 37 L C 1.917 178.776 176.870 -0.020 0.000 1.077 37 L CA 1.795 56.625 54.840 -0.017 0.000 0.747 37 L CB -0.334 41.716 42.059 -0.015 0.000 0.896 37 L HN 0.032 nan 8.230 nan 0.000 0.432 38 K N -0.588 119.800 120.400 -0.019 0.000 2.032 38 K HA -0.226 4.094 4.320 -0.000 0.000 0.209 38 K C 2.143 178.728 176.600 -0.024 0.000 1.048 38 K CA 1.845 58.119 56.287 -0.022 0.000 0.927 38 K CB -0.144 32.344 32.500 -0.019 0.000 0.712 38 K HN 0.320 nan 8.250 nan 0.000 0.441 39 K N 0.777 121.164 120.400 -0.022 0.000 2.097 39 K HA -0.165 4.155 4.320 -0.000 0.000 0.205 39 K C 2.123 178.708 176.600 -0.025 0.000 1.050 39 K CA 1.123 57.397 56.287 -0.022 0.000 0.938 39 K CB 0.002 32.491 32.500 -0.018 0.000 0.718 39 K HN 0.082 nan 8.250 nan 0.000 0.442 40 K N 0.946 121.331 120.400 -0.024 0.000 2.057 40 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 40 K C 1.916 178.496 176.600 -0.034 0.000 1.050 40 K CA 1.042 57.314 56.287 -0.025 0.000 0.935 40 K CB 0.112 32.600 32.500 -0.020 0.000 0.715 40 K HN -0.044 nan 8.250 nan 0.000 0.439 41 I N 1.935 122.482 120.570 -0.037 0.000 2.252 41 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 41 I C 2.369 178.450 176.117 -0.060 0.000 1.102 41 I CA 1.307 62.577 61.300 -0.049 0.000 1.385 41 I CB -1.054 36.920 38.000 -0.043 0.000 1.064 41 I HN 0.277 nan 8.210 nan 0.000 0.414 42 K N 1.304 121.674 120.400 -0.049 0.000 2.057 42 K HA -0.236 4.084 4.320 -0.000 0.000 0.207 42 K C 2.240 178.806 176.600 -0.057 0.000 1.049 42 K CA 1.612 57.868 56.287 -0.052 0.000 0.931 42 K CB -0.011 32.466 32.500 -0.038 0.000 0.714 42 K HN 0.126 nan 8.250 nan 0.000 0.440 43 K N 0.422 120.793 120.400 -0.048 0.000 2.097 43 K HA -0.153 4.167 4.320 -0.000 0.000 0.205 43 K C 2.140 178.702 176.600 -0.062 0.000 1.050 43 K CA 0.931 57.190 56.287 -0.046 0.000 0.938 43 K CB -0.093 32.388 32.500 -0.033 0.000 0.718 43 K HN 0.069 nan 8.250 nan 0.000 0.442 44 L N 2.212 123.391 121.223 -0.072 0.000 2.042 44 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 44 L C 1.803 178.577 176.870 -0.160 0.000 1.076 44 L CA 1.858 56.639 54.840 -0.099 0.000 0.749 44 L CB -0.411 41.591 42.059 -0.094 0.000 0.893 44 L HN 0.242 nan 8.230 nan 0.000 0.432 45 E N -0.988 119.119 120.200 -0.156 0.000 2.150 45 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 45 E C 2.001 178.504 176.600 -0.162 0.000 0.985 45 E CA 1.200 57.484 56.400 -0.194 0.000 0.814 45 E CB -0.042 29.570 29.700 -0.146 0.000 0.752 45 E HN 0.617 nan 8.360 nan 0.000 0.466 46 E N 0.684 120.819 120.200 -0.107 0.000 2.107 46 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 46 E C 1.462 178.020 176.600 -0.070 0.000 0.982 46 E CA 0.816 57.171 56.400 -0.076 0.000 0.809 46 E CB 0.108 29.778 29.700 -0.050 0.000 0.756 46 E HN 0.166 nan 8.360 nan 0.000 0.459 47 D N 0.471 120.828 120.400 -0.071 0.000 2.269 47 D HA -0.020 4.620 4.640 -0.000 0.000 0.208 47 D C 0.212 176.483 176.300 -0.049 0.000 0.963 47 D CA 0.727 54.703 54.000 -0.041 0.000 0.864 47 D CB 0.049 40.833 40.800 -0.026 0.000 0.936 47 D HN 0.059 nan 8.370 nan 0.000 0.505 48 N N 0.530 119.126 118.700 -0.172 0.000 2.791 48 N HA 0.135 4.875 4.740 -0.000 0.000 0.265 48 N C -2.204 172.960 175.510 -0.577 0.000 1.580 48 N CA -1.001 51.821 53.050 -0.381 0.000 0.809 48 N CB 2.130 40.253 38.487 -0.607 0.000 1.178 48 N HN -0.080 nan 8.380 nan 0.000 0.499 49 P HA -0.139 nan 4.420 nan 0.000 0.218 49 P C 1.587 178.819 177.300 -0.114 0.000 1.146 49 P CA 0.990 64.006 63.100 -0.140 0.000 0.813 49 P CB -0.094 31.599 31.700 -0.011 0.000 0.778 50 W N -0.920 120.377 121.300 -0.004 0.000 2.468 50 W HA -0.022 4.638 4.660 -0.000 0.000 0.262 50 W C 1.083 177.598 176.519 -0.005 0.000 1.241 50 W CA 0.249 57.591 57.345 -0.005 0.000 1.232 50 W CB -1.681 27.777 29.460 -0.004 0.000 1.124 50 W HN -0.036 nan 8.180 nan 0.000 0.597 51 L N 1.674 122.549 121.223 -0.581 0.000 2.265 51 L HA -0.046 4.293 4.340 -0.000 0.000 0.215 51 L C 2.876 179.656 176.870 -0.151 0.000 1.117 51 L CA 1.388 55.953 54.840 -0.459 0.000 0.782 51 L CB -1.157 40.523 42.059 -0.632 0.000 0.914 51 L HN 0.096 nan 8.230 nan 0.000 0.441 52 G N -0.070 108.661 108.800 -0.114 0.000 2.422 52 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 52 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 52 G C 1.389 176.289 174.900 0.000 0.000 1.146 52 G CA 0.621 45.691 45.100 -0.050 0.000 0.769 52 G HN 0.354 nan 8.290 nan 0.000 0.547 53 N N 0.664 119.394 118.700 0.050 0.000 2.188 53 N HA -0.058 4.682 4.740 -0.000 0.000 0.184 53 N C 2.142 177.692 175.510 0.067 0.000 1.018 53 N CA 0.663 53.755 53.050 0.070 0.000 0.858 53 N CB -0.098 38.458 38.487 0.116 0.000 0.989 53 N HN 0.206 nan 8.380 nan 0.000 0.426 54 I N 2.143 122.767 120.570 0.090 0.000 2.163 54 I HA -0.250 3.920 4.170 -0.000 0.000 0.240 54 I C 2.328 178.462 176.117 0.029 0.000 1.081 54 I CA 1.199 62.547 61.300 0.080 0.000 1.353 54 I CB -0.902 37.161 38.000 0.105 0.000 1.054 54 I HN 0.285 nan 8.210 nan 0.000 0.407 55 K N 1.250 121.650 120.400 0.001 0.000 2.280 55 K HA -0.062 4.258 4.320 -0.000 0.000 0.202 55 K C 2.027 178.619 176.600 -0.013 0.000 1.047 55 K CA 1.434 57.714 56.287 -0.011 0.000 0.942 55 K CB -0.668 31.816 32.500 -0.028 0.000 0.739 55 K HN 0.266 nan 8.250 nan 0.000 0.457 56 G N 1.686 110.481 108.800 -0.008 0.000 2.402 56 G HA2 -0.151 3.808 3.960 -0.000 0.000 0.216 56 G HA3 -0.151 3.808 3.960 -0.000 0.000 0.216 56 G C 1.473 176.357 174.900 -0.027 0.000 1.162 56 G CA 0.721 45.810 45.100 -0.017 0.000 0.777 56 G HN 0.244 nan 8.290 nan 0.000 0.539 57 I N 1.371 121.934 120.570 -0.012 0.000 2.353 57 I HA -0.050 4.120 4.170 -0.000 0.000 0.248 57 I C 2.594 178.691 176.117 -0.033 0.000 1.119 57 I CA 0.900 62.188 61.300 -0.021 0.000 1.417 57 I CB -0.055 37.947 38.000 0.004 0.000 1.078 57 I HN 0.332 nan 8.210 nan 0.000 0.421 58 I N -2.311 118.252 120.570 -0.012 0.000 3.226 58 I HA 0.161 4.331 4.170 -0.000 0.000 0.277 58 I C 2.126 178.235 176.117 -0.014 0.000 1.243 58 I CA 0.919 62.218 61.300 -0.001 0.000 1.459 58 I CB -0.805 37.207 38.000 0.020 0.000 1.093 58 I HN 0.058 nan 8.210 nan 0.000 0.453 59 G N 1.705 110.485 108.800 -0.032 0.000 2.679 59 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.212 59 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.212 59 G C 1.510 176.364 174.900 -0.078 0.000 1.137 59 G CA 0.495 45.575 45.100 -0.034 0.000 0.787 59 G HN 0.467 nan 8.290 nan 0.000 0.534 60 K N -0.704 119.596 120.400 -0.167 0.000 2.090 60 K HA -0.222 4.098 4.320 -0.000 0.000 0.218 60 K C 0.376 176.727 176.600 -0.415 0.000 1.055 60 K CA 1.182 57.249 56.287 -0.366 0.000 0.941 60 K CB -0.290 31.832 32.500 -0.631 0.000 0.722 60 K HN 0.359 nan 8.250 nan 0.000 0.458 61 Y N 0.000 120.302 120.300 0.004 0.000 0.000 61 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 61 Y CA 0.000 58.102 58.100 0.003 0.000 0.000 61 Y CB 0.000 38.462 38.460 0.003 0.000 0.000 61 Y HN 0.000 nan 8.280 nan 0.000 0.000