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 2nuz_1_A DATA FIRST_RESID 7 DATA SEQUENCE ELVLALYDYQ EKSPREVTMK KGDILTLLNS TNKDWWKVEV NDRQGFVPAA DATA SEQUENCE YVKKL 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.590 176.600 -0.017 0.000 1.382 7 E CA 0.000 56.380 56.400 -0.034 0.000 0.976 7 E CB 0.000 29.661 29.700 -0.065 0.000 0.812 8 L N 1.305 122.529 121.223 0.001 0.000 2.342 8 L HA 0.754 5.082 4.340 -0.020 0.000 0.271 8 L C 0.136 177.033 176.870 0.045 0.000 1.008 8 L CA -1.301 53.550 54.840 0.019 0.000 0.818 8 L CB 1.861 43.929 42.059 0.016 0.000 1.296 8 L HN 0.408 nan 8.230 nan 0.000 0.427 9 V N 0.505 120.459 119.914 0.068 0.000 2.914 9 V HA 0.617 4.725 4.120 -0.020 0.000 0.314 9 V C -0.915 175.222 176.094 0.072 0.000 1.084 9 V CA -0.966 61.395 62.300 0.101 0.000 0.963 9 V CB 2.192 34.127 31.823 0.185 0.000 1.025 9 V HN 0.569 nan 8.190 nan 0.000 0.432 10 L N 3.559 124.817 121.223 0.058 0.000 2.295 10 L HA 0.886 5.214 4.340 -0.020 0.000 0.285 10 L C 0.543 177.427 176.870 0.022 0.000 1.035 10 L CA -0.290 54.567 54.840 0.028 0.000 0.806 10 L CB 0.950 43.011 42.059 0.004 0.000 1.214 10 L HN 1.138 nan 8.230 nan 0.000 0.426 11 A N 5.934 128.767 122.820 0.021 0.000 2.444 11 A HA 0.332 4.640 4.320 -0.020 0.000 0.273 11 A C 0.847 178.388 177.584 -0.071 0.000 1.136 11 A CA -0.172 51.878 52.037 0.023 0.000 0.799 11 A CB -0.215 18.819 19.000 0.056 0.000 1.081 11 A HN 0.972 nan 8.150 nan 0.000 0.509 12 L N 1.730 122.861 121.223 -0.153 0.000 2.341 12 L HA 0.111 4.439 4.340 -0.020 0.000 0.214 12 L C -0.296 176.069 176.870 -0.841 0.000 1.115 12 L CA 0.697 55.245 54.840 -0.487 0.000 0.820 12 L CB -0.308 41.401 42.059 -0.584 0.000 0.944 12 L HN 0.737 nan 8.230 nan 0.000 0.452 13 Y N -1.760 118.491 120.300 -0.082 0.000 2.588 13 Y HA 0.318 4.857 4.550 -0.020 0.000 0.343 13 Y C -0.344 175.553 175.900 -0.004 0.000 1.065 13 Y CA -1.970 56.055 58.100 -0.125 0.000 1.038 13 Y CB 0.704 38.933 38.460 -0.384 0.000 1.297 13 Y HN -0.201 nan 8.280 nan 0.000 0.467 14 D N 0.947 121.453 120.400 0.177 0.000 2.443 14 D HA 0.050 4.678 4.640 -0.020 0.000 0.239 14 D C -1.181 175.298 176.300 0.299 0.000 1.136 14 D CA 0.874 54.979 54.000 0.175 0.000 0.879 14 D CB 0.365 41.228 40.800 0.105 0.000 1.195 14 D HN 0.473 nan 8.370 nan 0.000 0.443 15 Y N 1.020 121.425 120.300 0.174 0.000 2.361 15 Y HA 0.248 4.786 4.550 -0.019 0.000 0.328 15 Y C -1.221 174.774 175.900 0.158 0.000 1.044 15 Y CA -0.850 57.381 58.100 0.219 0.000 1.085 15 Y CB 1.261 39.908 38.460 0.311 0.000 1.194 15 Y HN 0.122 nan 8.280 nan 0.000 0.438 16 Q N 4.482 123.990 119.800 -0.488 0.000 2.278 16 Q HA 0.242 4.570 4.340 -0.020 0.000 0.257 16 Q C -0.696 174.990 176.000 -0.524 0.000 0.928 16 Q CA -0.712 54.885 55.803 -0.342 0.000 0.932 16 Q CB 1.122 29.747 28.738 -0.188 0.000 1.221 16 Q HN 0.670 nan 8.270 nan 0.000 0.434 17 E N 1.900 121.989 120.200 -0.185 0.000 2.452 17 E HA -0.071 4.267 4.350 -0.020 0.000 0.261 17 E C -0.527 176.043 176.600 -0.049 0.000 0.987 17 E CA 0.368 56.751 56.400 -0.029 0.000 0.926 17 E CB 0.630 30.380 29.700 0.083 0.000 0.934 17 E HN 0.482 nan 8.360 nan 0.000 0.452 18 K N 1.059 121.474 120.400 0.026 0.000 2.477 18 K HA 0.106 4.414 4.320 -0.020 0.000 0.208 18 K C -0.398 176.215 176.600 0.023 0.000 1.117 18 K CA 0.168 56.465 56.287 0.017 0.000 1.039 18 K CB 1.112 33.640 32.500 0.047 0.000 0.937 18 K HN 0.649 nan 8.250 nan 0.000 0.570 19 S N -1.339 114.378 115.700 0.028 0.000 2.638 19 S HA 0.377 4.835 4.470 -0.020 0.000 0.274 19 S C -2.577 172.031 174.600 0.012 0.000 1.157 19 S CA -1.214 56.983 58.200 -0.005 0.000 0.826 19 S CB 1.593 64.759 63.200 -0.056 0.000 1.139 19 S HN -0.291 nan 8.310 nan 0.000 0.474 20 P HA -0.101 nan 4.420 nan 0.000 0.218 20 P C 1.194 178.521 177.300 0.044 0.000 1.146 20 P CA 1.269 64.380 63.100 0.018 0.000 0.813 20 P CB -0.095 31.608 31.700 0.005 0.000 0.778 21 R N -0.972 119.554 120.500 0.044 0.000 2.310 21 R HA 0.176 4.504 4.340 -0.020 0.000 0.202 21 R C 0.437 176.870 176.300 0.221 0.000 0.933 21 R CA 0.236 56.413 56.100 0.129 0.000 1.054 21 R CB -0.184 30.167 30.300 0.086 0.000 0.985 21 R HN 0.192 nan 8.270 nan 0.000 0.489 22 E N 1.159 121.456 120.200 0.161 0.000 2.250 22 E HA 0.348 4.686 4.350 -0.020 0.000 0.265 22 E C -0.547 176.179 176.600 0.209 0.000 1.033 22 E CA -0.957 55.591 56.400 0.246 0.000 0.888 22 E CB 2.118 31.995 29.700 0.295 0.000 1.151 22 E HN 0.105 nan 8.360 nan 0.000 0.412 23 V N -1.820 118.247 119.914 0.255 0.000 3.001 23 V HA 0.571 4.679 4.120 -0.020 0.000 0.314 23 V C -0.249 175.996 176.094 0.253 0.000 1.099 23 V CA -0.896 61.518 62.300 0.191 0.000 0.989 23 V CB 1.855 33.758 31.823 0.133 0.000 1.040 23 V HN 0.563 nan 8.190 nan 0.000 0.434 24 T N 5.084 119.740 114.554 0.170 0.000 2.875 24 T HA 0.729 5.067 4.350 -0.020 0.000 0.284 24 T C -0.151 174.649 174.700 0.166 0.000 0.995 24 T CA -0.333 61.864 62.100 0.161 0.000 1.060 24 T CB 0.914 69.830 68.868 0.079 0.000 0.967 24 T HN 0.982 nan 8.240 nan 0.000 0.476 25 M N 0.988 120.709 119.600 0.201 0.000 2.593 25 M HA 0.688 5.156 4.480 -0.020 0.000 0.290 25 M C -1.569 174.815 176.300 0.141 0.000 1.244 25 M CA -1.147 54.249 55.300 0.161 0.000 0.857 25 M CB 2.357 35.064 32.600 0.179 0.000 1.738 25 M HN 0.189 nan 8.290 nan 0.000 0.461 26 K N 1.376 121.835 120.400 0.098 0.000 2.207 26 K HA 0.431 4.739 4.320 -0.020 0.000 0.255 26 K C -0.953 175.682 176.600 0.058 0.000 0.941 26 K CA -0.940 55.392 56.287 0.074 0.000 0.825 26 K CB 2.577 35.106 32.500 0.049 0.000 1.119 26 K HN 0.649 nan 8.250 nan 0.000 0.430 27 K N 0.642 121.067 120.400 0.042 0.000 2.530 27 K HA -0.141 4.167 4.320 -0.020 0.000 0.280 27 K C 0.730 177.322 176.600 -0.013 0.000 1.004 27 K CA 1.653 57.935 56.287 -0.008 0.000 1.071 27 K CB -0.052 32.429 32.500 -0.031 0.000 0.876 27 K HN 0.850 nan 8.250 nan 0.000 0.487 28 G N 3.041 111.825 108.800 -0.028 0.000 2.241 28 G HA2 -0.220 3.728 3.960 -0.020 0.000 0.244 28 G HA3 -0.220 3.728 3.960 -0.020 0.000 0.244 28 G C -0.305 174.596 174.900 0.001 0.000 0.998 28 G CA 0.155 45.243 45.100 -0.019 0.000 0.621 28 G HN 0.729 nan 8.290 nan 0.000 0.519 29 D N 1.009 121.418 120.400 0.016 0.000 2.443 29 D HA 0.384 5.012 4.640 -0.020 0.000 0.239 29 D C 0.812 177.129 176.300 0.028 0.000 1.136 29 D CA 0.236 54.252 54.000 0.028 0.000 0.879 29 D CB 0.591 41.419 40.800 0.046 0.000 1.195 29 D HN 0.162 nan 8.370 nan 0.000 0.443 30 I N 3.389 123.975 120.570 0.027 0.000 2.330 30 I HA 0.244 4.402 4.170 -0.020 0.000 0.289 30 I C 0.080 176.217 176.117 0.034 0.000 1.001 30 I CA -0.391 60.926 61.300 0.028 0.000 1.193 30 I CB 0.411 38.422 38.000 0.019 0.000 1.345 30 I HN 0.117 nan 8.210 nan 0.000 0.461 31 L N 5.075 126.324 121.223 0.044 0.000 2.334 31 L HA 0.514 4.842 4.340 -0.020 0.000 0.273 31 L C 0.443 177.335 176.870 0.037 0.000 1.013 31 L CA -0.696 54.172 54.840 0.047 0.000 0.816 31 L CB 1.893 43.994 42.059 0.070 0.000 1.278 31 L HN 0.437 nan 8.230 nan 0.000 0.431 32 T N 3.100 117.667 114.554 0.022 0.000 2.780 32 T HA 0.288 4.626 4.350 -0.020 0.000 0.294 32 T C -0.225 174.475 174.700 -0.001 0.000 0.949 32 T CA -0.272 61.831 62.100 0.005 0.000 1.074 32 T CB 0.869 69.733 68.868 -0.005 0.000 0.910 32 T HN 0.198 nan 8.240 nan 0.000 0.501 33 L N 5.350 126.566 121.223 -0.013 0.000 2.313 33 L HA 0.346 4.674 4.340 -0.020 0.000 0.282 33 L C 0.439 177.259 176.870 -0.083 0.000 1.092 33 L CA 0.213 55.028 54.840 -0.043 0.000 0.831 33 L CB 0.051 42.065 42.059 -0.077 0.000 1.159 33 L HN 0.710 nan 8.230 nan 0.000 0.442 34 L N 3.859 125.025 121.223 -0.095 0.000 2.388 34 L HA 0.322 4.651 4.340 -0.020 0.000 0.209 34 L C 0.323 177.121 176.870 -0.120 0.000 1.061 34 L CA 0.083 54.863 54.840 -0.100 0.000 0.834 34 L CB 0.103 42.101 42.059 -0.102 0.000 1.029 34 L HN 0.675 nan 8.230 nan 0.000 0.473 35 N N -0.499 118.112 118.700 -0.148 0.000 2.578 35 N HA 0.074 4.803 4.740 -0.020 0.000 0.282 35 N C -0.592 174.775 175.510 -0.238 0.000 1.119 35 N CA 0.152 53.119 53.050 -0.139 0.000 0.948 35 N CB 1.761 40.224 38.487 -0.040 0.000 1.546 35 N HN -0.066 nan 8.380 nan 0.000 0.525 36 S N 0.546 115.995 115.700 -0.419 0.000 2.741 36 S HA 0.054 4.512 4.470 -0.020 0.000 0.247 36 S C 1.319 175.724 174.600 -0.325 0.000 1.050 36 S CA 0.139 57.816 58.200 -0.873 0.000 1.025 36 S CB -0.308 61.970 63.200 -1.538 0.000 0.897 36 S HN 0.566 nan 8.310 nan 0.000 0.508 37 T N -0.891 113.615 114.554 -0.079 0.000 2.951 37 T HA 0.015 4.353 4.350 -0.020 0.000 0.268 37 T C 0.744 175.522 174.700 0.131 0.000 1.073 37 T CA 0.358 62.474 62.100 0.026 0.000 1.134 37 T CB -0.512 68.375 68.868 0.033 0.000 0.884 37 T HN 0.467 nan 8.240 nan 0.000 0.479 38 N N 1.765 120.606 118.700 0.234 0.000 2.499 38 N HA 0.092 4.820 4.740 -0.020 0.000 0.281 38 N C 1.171 176.893 175.510 0.353 0.000 1.098 38 N CA -0.239 52.974 53.050 0.273 0.000 0.979 38 N CB 1.409 40.084 38.487 0.312 0.000 1.121 38 N HN 0.540 nan 8.380 nan 0.000 0.466 39 K N 2.259 122.789 120.400 0.217 0.000 2.288 39 K HA -0.033 4.276 4.320 -0.020 0.000 0.201 39 K C 0.019 176.621 176.600 0.002 0.000 1.048 39 K CA 1.102 57.489 56.287 0.166 0.000 0.956 39 K CB 0.334 32.884 32.500 0.083 0.000 0.746 39 K HN 0.420 nan 8.250 nan 0.000 0.461 40 D N -0.470 119.915 120.400 -0.025 0.000 2.379 40 D HA 0.053 4.681 4.640 -0.020 0.000 0.218 40 D C -0.438 175.489 176.300 -0.621 0.000 1.006 40 D CA 0.594 54.400 54.000 -0.323 0.000 0.893 40 D CB 0.284 40.953 40.800 -0.217 0.000 1.019 40 D HN 0.172 nan 8.370 nan 0.000 0.503 41 W N 0.346 121.645 121.300 -0.002 0.000 2.715 41 W HA 0.315 4.961 4.660 -0.023 0.000 0.331 41 W C -0.876 175.942 176.519 0.499 0.000 1.031 41 W CA -0.929 56.477 57.345 0.102 0.000 1.237 41 W CB 1.150 30.609 29.460 -0.003 0.000 1.378 41 W HN -0.250 nan 8.180 nan 0.000 0.454 42 W N 3.134 124.657 121.300 0.372 0.000 2.606 42 W HA 0.458 5.117 4.660 -0.002 0.000 0.332 42 W C -0.095 176.513 176.519 0.148 0.000 1.052 42 W CA -2.287 55.209 57.345 0.252 0.000 1.223 42 W CB 1.378 30.889 29.460 0.086 0.000 1.383 42 W HN 0.077 nan 8.180 nan 0.000 0.524 43 K N 2.849 123.286 120.400 0.061 0.000 2.276 43 K HA 0.463 4.771 4.320 -0.020 0.000 0.285 43 K C -0.374 176.137 176.600 -0.148 0.000 1.062 43 K CA -0.178 55.855 56.287 -0.423 0.000 0.918 43 K CB 0.601 32.697 32.500 -0.674 0.000 1.055 43 K HN 0.366 nan 8.250 nan 0.000 0.477 44 V N 0.176 120.025 119.914 -0.109 0.000 3.126 44 V HA 0.562 4.670 4.120 -0.020 0.000 0.314 44 V C -1.008 175.062 176.094 -0.040 0.000 1.138 44 V CA -1.008 61.278 62.300 -0.024 0.000 1.034 44 V CB 1.782 33.640 31.823 0.058 0.000 1.075 44 V HN 0.854 nan 8.190 nan 0.000 0.442 45 E N 0.633 120.825 120.200 -0.013 0.000 2.176 45 E HA 0.676 5.014 4.350 -0.020 0.000 0.267 45 E C -1.791 174.819 176.600 0.016 0.000 0.893 45 E CA -0.700 55.695 56.400 -0.008 0.000 0.761 45 E CB 2.113 31.805 29.700 -0.015 0.000 1.133 45 E HN 0.712 nan 8.360 nan 0.000 0.409 46 V N 7.470 127.399 119.914 0.024 0.000 2.376 46 V HA 0.194 4.302 4.120 -0.020 0.000 0.287 46 V C 0.821 176.932 176.094 0.029 0.000 1.015 46 V CA -0.427 61.895 62.300 0.037 0.000 0.834 46 V CB 0.567 32.425 31.823 0.057 0.000 1.001 46 V HN 1.034 nan 8.190 nan 0.000 0.428 47 N N 4.806 123.520 118.700 0.023 0.000 1.866 47 N HA -0.356 4.372 4.740 -0.020 0.000 0.151 47 N C 0.409 175.927 175.510 0.013 0.000 0.464 47 N CA 2.444 55.505 53.050 0.017 0.000 1.302 47 N CB -0.817 37.682 38.487 0.019 0.000 1.343 47 N HN 0.768 nan 8.380 nan 0.000 0.418 48 D N 0.832 121.240 120.400 0.013 0.000 2.440 48 D HA 0.310 4.938 4.640 -0.020 0.000 0.216 48 D C 0.172 176.478 176.300 0.009 0.000 1.150 48 D CA -0.048 53.958 54.000 0.009 0.000 0.832 48 D CB 0.159 40.965 40.800 0.009 0.000 0.992 48 D HN 0.428 nan 8.370 nan 0.000 0.502 49 R N 0.259 120.767 120.500 0.013 0.000 2.670 49 R HA 0.527 4.855 4.340 -0.020 0.000 0.289 49 R C -0.561 175.742 176.300 0.004 0.000 0.965 49 R CA -0.652 55.456 56.100 0.014 0.000 0.899 49 R CB 1.981 32.297 30.300 0.027 0.000 1.173 49 R HN 0.035 nan 8.270 nan 0.000 0.456 50 Q N 0.501 120.296 119.800 -0.010 0.000 2.337 50 Q HA 0.704 5.032 4.340 -0.020 0.000 0.266 50 Q C -0.312 175.654 176.000 -0.058 0.000 1.023 50 Q CA -0.831 54.945 55.803 -0.044 0.000 0.829 50 Q CB 2.648 31.348 28.738 -0.064 0.000 1.306 50 Q HN 0.858 nan 8.270 nan 0.000 0.449 51 G N 0.888 109.617 108.800 -0.119 0.000 2.341 51 G HA2 0.383 4.331 3.960 -0.020 0.000 0.299 51 G HA3 0.383 4.331 3.960 -0.020 0.000 0.299 51 G C -1.957 172.811 174.900 -0.221 0.000 1.274 51 G CA -0.825 44.193 45.100 -0.137 0.000 0.853 51 G HN 0.359 nan 8.290 nan 0.000 0.493 52 F N 0.441 120.473 119.950 0.136 0.000 2.422 52 F HA 0.662 5.181 4.527 -0.014 0.000 0.333 52 F C 0.866 176.845 175.800 0.299 0.000 1.095 52 F CA -0.450 57.683 58.000 0.223 0.000 1.038 52 F CB 2.115 41.219 39.000 0.174 0.000 1.156 52 F HN 0.425 nan 8.300 nan 0.000 0.483 53 V N 0.418 120.596 119.914 0.440 0.000 3.074 53 V HA 0.718 4.827 4.120 -0.020 0.000 0.314 53 V C -2.992 173.004 176.094 -0.164 0.000 1.117 53 V CA -3.304 59.064 62.300 0.115 0.000 1.014 53 V CB 1.915 33.754 31.823 0.027 0.000 1.057 53 V HN 0.427 nan 8.190 nan 0.000 0.438 54 P HA 0.302 nan 4.420 nan 0.000 0.271 54 P C 0.636 177.427 177.300 -0.849 0.000 1.220 54 P CA 0.446 62.769 63.100 -1.296 0.000 0.768 54 P CB 1.194 31.851 31.700 -1.739 0.000 0.848 55 A N 4.512 126.788 122.820 -0.907 0.000 1.978 55 A HA -0.165 4.143 4.320 -0.020 0.000 0.220 55 A C 2.055 179.154 177.584 -0.809 0.000 1.170 55 A CA 2.012 53.340 52.037 -1.181 0.000 0.636 55 A CB -1.464 16.536 19.000 -1.668 0.000 0.810 55 A HN 0.538 nan 8.150 nan 0.000 0.448 56 A N -1.841 120.637 122.820 -0.570 0.000 2.121 56 A HA 0.007 4.316 4.320 -0.020 0.000 0.218 56 A C 1.621 179.255 177.584 0.083 0.000 1.154 56 A CA 1.037 52.932 52.037 -0.238 0.000 0.679 56 A CB -0.530 18.378 19.000 -0.152 0.000 0.795 56 A HN 0.552 nan 8.150 nan 0.000 0.458 57 Y N -0.732 119.441 120.300 -0.211 0.000 2.466 57 Y HA 0.277 4.815 4.550 -0.021 0.000 0.272 57 Y C 0.777 176.658 175.900 -0.032 0.000 1.169 57 Y CA -0.639 57.468 58.100 0.011 0.000 1.285 57 Y CB -0.749 37.719 38.460 0.014 0.000 1.078 57 Y HN 0.214 nan 8.280 nan 0.000 0.523 58 V N -1.927 118.001 119.914 0.024 0.000 3.001 58 V HA 0.644 4.752 4.120 -0.020 0.000 0.314 58 V C -0.669 175.429 176.094 0.007 0.000 1.099 58 V CA -1.498 60.816 62.300 0.023 0.000 0.989 58 V CB 2.928 34.799 31.823 0.080 0.000 1.040 58 V HN -0.032 nan 8.190 nan 0.000 0.434 59 K N 2.049 122.481 120.400 0.053 0.000 2.463 59 K HA 0.479 4.787 4.320 -0.020 0.000 0.255 59 K C -0.484 176.188 176.600 0.120 0.000 0.942 59 K CA -0.689 55.639 56.287 0.068 0.000 0.814 59 K CB 1.770 34.282 32.500 0.020 0.000 1.122 59 K HN 0.852 nan 8.250 nan 0.000 0.425 60 K N 3.892 124.400 120.400 0.179 0.000 2.448 60 K HA 0.097 4.405 4.320 -0.020 0.000 0.278 60 K C 0.031 176.678 176.600 0.079 0.000 1.009 60 K CA 0.155 56.531 56.287 0.148 0.000 0.995 60 K CB 0.489 33.080 32.500 0.151 0.000 0.917 60 K HN 0.467 nan 8.250 nan 0.000 0.481 61 L N 0.000 121.255 121.223 0.054 0.000 2.949 61 L HA 0.000 4.328 4.340 -0.020 0.000 0.249 61 L CA 0.000 54.859 54.840 0.032 0.000 0.813 61 L CB 0.000 42.074 42.059 0.024 0.000 0.961 61 L HN 0.000 nan 8.230 nan 0.000 0.502