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 6hir_1_A DATA FIRST_RESID 1 DATA SEQUENCE VVYTDcTESG QNLcLcEGSN VcGQGNKcIL GSDGEKNQcV TGEGTPEPQ 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 V HA 0.000 4.049 4.120 -0.118 0.000 0.244 1 V C 0.000 176.013 176.094 -0.135 0.000 1.182 1 V CA 0.000 62.228 62.300 -0.120 0.000 1.235 1 V CB 0.000 31.721 31.823 -0.170 0.000 1.184 2 V N 1.549 121.348 119.914 -0.191 0.000 2.789 2 V HA 0.347 4.450 4.120 -0.027 0.000 0.311 2 V C -0.724 175.233 176.094 -0.228 0.000 1.073 2 V CA -0.555 61.673 62.300 -0.120 0.000 0.921 2 V CB 1.369 33.167 31.823 -0.042 0.000 1.009 2 V HN -0.024 8.041 8.190 -0.208 0.000 0.426 3 Y N 3.993 124.293 120.300 -0.000 0.000 2.518 3 Y HA 0.103 4.653 4.550 -0.000 0.000 0.332 3 Y C 0.388 176.288 175.900 -0.000 0.000 1.276 3 Y CA -0.474 57.626 58.100 -0.000 0.000 1.418 3 Y CB 1.168 39.628 38.460 -0.000 0.000 1.527 3 Y HN 0.015 8.437 8.280 0.237 0.000 0.549 4 T N -1.899 112.771 114.554 0.193 0.000 2.867 4 T HA 0.060 4.450 4.350 0.067 0.000 0.286 4 T C -0.913 173.836 174.700 0.082 0.000 1.022 4 T CA -1.918 60.240 62.100 0.097 0.000 0.933 4 T CB 1.538 70.450 68.868 0.074 0.000 1.280 4 T HN 0.175 8.577 8.240 0.270 0.000 0.566 5 D N -1.305 119.125 120.400 0.050 0.000 2.387 5 D HA 0.116 4.778 4.640 0.037 0.000 0.251 5 D C -0.495 175.821 176.300 0.026 0.000 1.141 5 D CA 0.029 54.050 54.000 0.035 0.000 0.987 5 D CB 1.552 42.366 40.800 0.024 0.000 1.116 5 D HN -0.106 8.289 8.370 0.042 0.000 0.491 6 c N -1.249 117.360 118.600 0.015 0.000 2.347 6 c HA 0.109 4.683 4.570 0.007 0.000 0.366 6 c C 0.518 174.612 174.090 0.007 0.000 1.241 6 c CA 0.165 56.498 56.329 0.007 0.000 2.360 6 c CB 0.621 43.130 42.510 -0.001 0.000 2.290 6 c HN 0.384 8.622 8.230 0.014 0.000 0.587 7 T N -2.576 111.980 114.554 0.004 0.000 3.092 7 T HA 0.126 4.478 4.350 0.004 0.000 0.273 7 T C -0.753 173.947 174.700 0.001 0.000 0.898 7 T CA 1.015 63.117 62.100 0.004 0.000 0.868 7 T CB 1.071 69.942 68.868 0.005 0.000 1.228 7 T HN 0.195 8.436 8.240 0.001 0.000 0.555 8 E N 0.302 120.501 120.200 -0.001 0.000 2.456 8 E HA 0.243 4.592 4.350 -0.002 0.000 0.276 8 E C -1.680 174.916 176.600 -0.006 0.000 0.981 8 E CA -1.537 54.861 56.400 -0.003 0.000 0.814 8 E CB 3.190 32.888 29.700 -0.003 0.000 1.382 8 E HN -0.389 7.970 8.360 -0.002 0.000 0.459 9 S N -0.004 115.693 115.700 -0.006 0.000 2.525 9 S HA -0.096 4.369 4.470 -0.009 0.000 0.278 9 S C 0.267 174.861 174.600 -0.010 0.000 1.234 9 S CA 0.811 59.006 58.200 -0.008 0.000 1.058 9 S CB 0.576 63.772 63.200 -0.007 0.000 0.983 9 S HN 0.398 8.705 8.310 -0.005 0.000 0.495 10 G N 4.819 113.610 108.800 -0.014 0.000 2.253 10 G HA2 -0.340 3.633 3.960 -0.016 0.000 0.209 10 G HA3 -0.340 3.611 3.960 -0.014 0.000 0.209 10 G C -0.771 174.115 174.900 -0.022 0.000 0.997 10 G CA -0.159 44.931 45.100 -0.016 0.000 0.640 10 G HN 0.831 9.113 8.290 -0.015 0.000 0.496 11 Q N -0.416 119.370 119.800 -0.023 0.000 3.159 11 Q HA -0.113 4.344 4.340 -0.031 -0.136 0.197 11 Q C -0.174 175.797 176.000 -0.048 0.000 1.171 11 Q CA 1.432 57.215 55.803 -0.033 0.000 1.232 11 Q CB 0.692 29.413 28.738 -0.029 0.000 1.363 11 Q HN -0.638 7.551 8.270 -0.019 0.070 0.699 12 N N -3.735 114.922 118.700 -0.073 0.000 2.994 12 N HA 0.028 4.721 4.740 -0.078 0.000 0.287 12 N C -0.809 174.603 175.510 -0.164 0.000 0.846 12 N CA 1.287 54.278 53.050 -0.099 0.000 1.256 12 N CB 2.011 40.440 38.487 -0.097 0.000 1.330 12 N HN -0.334 8.001 8.380 -0.076 0.000 1.205 13 L N 1.478 122.548 121.223 -0.254 0.000 2.448 13 L HA -0.080 3.934 4.340 -0.544 0.000 0.278 13 L C -1.287 175.392 176.870 -0.318 0.000 1.201 13 L CA 0.936 55.461 54.840 -0.525 0.000 1.036 13 L CB -2.248 39.262 42.059 -0.916 0.000 1.325 13 L HN -0.145 7.958 8.230 -0.211 0.000 0.441 14 c N 0.666 119.170 118.600 -0.160 0.000 3.133 14 c HA 0.424 5.170 4.570 0.062 -0.139 0.370 14 c C -2.535 171.566 174.090 0.017 0.000 2.940 14 c CA -2.521 53.800 56.329 -0.012 0.000 1.183 14 c CB 1.739 44.240 42.510 -0.014 0.000 3.321 14 c HN -0.039 8.073 8.230 -0.166 0.018 0.419 15 L N -0.941 120.296 121.223 0.023 0.000 2.388 15 L HA 0.718 5.263 4.340 0.024 -0.191 0.267 15 L C 0.747 177.623 176.870 0.010 0.000 0.995 15 L CA -1.012 53.842 54.840 0.023 0.000 0.864 15 L CB 0.546 42.625 42.059 0.034 0.000 1.216 15 L HN -0.092 8.151 8.230 0.022 0.000 0.430 16 c N 3.350 121.952 118.600 0.002 0.000 2.587 16 c HA 0.075 4.644 4.570 -0.001 0.000 0.287 16 c C 0.487 174.578 174.090 0.002 0.000 1.374 16 c CA 0.575 56.903 56.329 -0.001 0.000 1.770 16 c CB 0.593 43.099 42.510 -0.008 0.000 2.137 16 c HN 0.188 8.418 8.230 0.000 0.000 0.550 17 E N 1.136 121.338 120.200 0.002 0.000 1.932 17 E HA -0.049 4.302 4.350 0.002 0.000 0.275 17 E C 0.750 177.354 176.600 0.007 0.000 1.159 17 E CA -0.019 56.383 56.400 0.003 0.000 0.905 17 E CB -0.744 28.957 29.700 0.003 0.000 1.059 17 E HN -0.042 8.318 8.360 0.001 0.000 0.400 18 G N 7.109 115.913 108.800 0.007 0.000 2.793 18 G HA2 -0.465 3.500 3.960 0.007 0.000 0.334 18 G HA3 -0.465 3.500 3.960 0.008 0.000 0.334 18 G C -0.473 174.434 174.900 0.012 0.000 1.186 18 G CA 1.917 47.022 45.100 0.008 0.000 0.960 18 G HN 0.155 8.449 8.290 0.005 0.000 0.562 19 S N 4.392 120.100 115.700 0.014 0.000 2.730 19 S HA 0.006 4.489 4.470 0.022 0.000 0.244 19 S C -0.494 174.120 174.600 0.024 0.000 1.022 19 S CA -0.710 57.501 58.200 0.019 0.000 1.014 19 S CB 1.381 64.592 63.200 0.017 0.000 0.963 19 S HN -0.020 8.297 8.310 0.012 0.000 0.540 20 N N 3.422 122.133 118.700 0.020 0.000 2.530 20 N HA 0.055 4.810 4.740 0.026 0.000 0.277 20 N C -1.477 174.048 175.510 0.025 0.000 1.168 20 N CA 0.926 53.989 53.050 0.022 0.000 0.979 20 N CB 1.747 40.242 38.487 0.014 0.000 1.141 20 N HN -0.062 8.166 8.380 0.015 0.162 0.459 21 V N 1.642 121.576 119.914 0.033 0.000 2.461 21 V HA 0.209 4.569 4.120 0.027 -0.224 0.275 21 V C 0.031 176.124 176.094 -0.002 0.000 1.047 21 V CA 0.040 62.358 62.300 0.030 0.000 0.955 21 V CB 0.746 32.614 31.823 0.074 0.000 0.988 21 V HN 0.173 8.385 8.190 0.037 0.000 0.471 22 c N 8.367 126.952 118.600 -0.026 0.000 2.407 22 c HA 0.247 4.800 4.570 -0.028 0.000 0.328 22 c C -1.394 172.657 174.090 -0.064 0.000 1.137 22 c CA -0.593 55.716 56.329 -0.035 0.000 1.390 22 c CB 0.233 42.730 42.510 -0.023 0.000 1.989 22 c HN 0.246 8.458 8.230 -0.030 0.000 0.432 23 G N 1.230 109.983 108.800 -0.078 0.000 3.517 23 G HA2 0.184 4.081 3.960 -0.088 0.000 0.173 23 G HA3 0.184 4.052 3.960 -0.160 -0.005 0.173 23 G C -2.440 172.411 174.900 -0.081 0.000 1.340 23 G CA 0.778 45.815 45.100 -0.104 0.000 1.228 23 G HN -0.366 7.927 8.290 -0.064 -0.042 0.745 24 Q N 1.889 121.632 119.800 -0.095 0.000 2.485 24 Q HA -0.324 3.982 4.340 -0.057 0.000 0.348 24 Q C 0.915 176.892 176.000 -0.038 0.000 1.097 24 Q CA 2.289 58.055 55.803 -0.061 0.000 1.079 24 Q CB 0.044 28.750 28.738 -0.054 0.000 1.108 24 Q HN 0.138 8.324 8.270 -0.139 0.000 0.400 25 G N 4.910 113.693 108.800 -0.029 0.000 2.217 25 G HA2 -0.284 3.666 3.960 -0.016 0.000 0.246 25 G HA3 -0.284 3.665 3.960 -0.017 0.000 0.246 25 G C -1.243 173.645 174.900 -0.020 0.000 0.990 25 G CA 0.135 45.222 45.100 -0.020 0.000 0.627 25 G HN 0.732 9.004 8.290 -0.030 0.000 0.522 26 N N -2.699 115.985 118.700 -0.026 0.000 3.316 26 N HA 0.223 4.952 4.740 -0.019 0.000 0.300 26 N C -2.468 173.026 175.510 -0.028 0.000 1.567 26 N CA -0.707 52.329 53.050 -0.023 0.000 0.821 26 N CB 2.662 41.136 38.487 -0.022 0.000 1.748 26 N HN 0.039 8.205 8.380 -0.034 0.194 0.603 27 K N -1.250 119.136 120.400 -0.023 0.000 2.371 27 K HA 0.659 5.171 4.320 -0.029 -0.210 0.251 27 K C -2.370 174.217 176.600 -0.023 0.000 0.934 27 K CA -1.906 54.367 56.287 -0.024 0.000 0.798 27 K CB 4.050 36.538 32.500 -0.019 0.000 1.204 27 K HN 0.245 8.376 8.250 -0.020 0.107 0.427 28 c N 3.160 121.745 118.600 -0.025 0.000 2.456 28 c HA 0.710 5.425 4.570 -0.018 -0.156 0.325 28 c C -1.560 172.521 174.090 -0.016 0.000 1.217 28 c CA -0.836 55.481 56.329 -0.021 0.000 1.687 28 c CB 2.425 44.919 42.510 -0.025 0.000 2.270 28 c HN 0.054 8.267 8.230 -0.028 0.000 0.499 29 I N 3.641 124.204 120.570 -0.012 0.000 2.465 29 I HA 0.475 4.639 4.170 -0.010 0.000 0.291 29 I C -1.165 174.948 176.117 -0.007 0.000 1.014 29 I CA -2.108 59.186 61.300 -0.009 0.000 1.093 29 I CB 2.896 40.891 38.000 -0.008 0.000 1.267 29 I HN 0.739 8.942 8.210 -0.011 0.000 0.431 30 L N 4.478 125.697 121.223 -0.006 0.000 2.598 30 L HA 0.002 4.340 4.340 -0.004 0.000 0.202 30 L C -0.325 176.543 176.870 -0.003 0.000 1.190 30 L CA -0.653 54.184 54.840 -0.004 0.000 0.869 30 L CB 0.964 43.021 42.059 -0.003 0.000 1.529 30 L HN 0.514 8.740 8.230 -0.006 0.000 0.520 31 G N -2.967 105.832 108.800 -0.002 0.000 2.280 31 G HA2 -0.319 3.783 3.960 -0.001 0.000 0.273 31 G HA3 -0.319 3.640 3.960 -0.001 -0.000 0.273 31 G C -0.462 174.437 174.900 -0.002 0.000 0.778 31 G CA 0.695 45.794 45.100 -0.001 0.000 1.067 31 G HN 0.156 8.445 8.290 -0.001 0.000 0.325 32 S N 6.139 121.838 115.700 -0.002 0.000 2.412 32 S HA -0.172 4.297 4.470 -0.003 0.000 0.199 32 S C 0.377 174.976 174.600 -0.002 0.000 1.099 32 S CA 2.989 61.188 58.200 -0.002 0.000 1.243 32 S CB 0.796 63.994 63.200 -0.002 0.000 0.996 32 S HN -0.390 7.919 8.310 -0.002 0.000 0.402 33 D N -0.149 120.250 120.400 -0.001 0.000 2.505 33 D HA 0.085 4.724 4.640 -0.001 0.000 0.242 33 D C 0.159 176.458 176.300 -0.001 0.000 1.136 33 D CA -0.213 53.786 54.000 -0.001 0.000 0.954 33 D CB -1.238 39.561 40.800 -0.001 0.000 1.002 33 D HN 0.066 8.435 8.370 -0.001 0.000 0.512 34 G N 2.918 111.718 108.800 -0.001 0.000 2.186 34 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.266 34 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.266 34 G C -0.828 174.072 174.900 -0.000 0.000 0.982 34 G CA 0.648 45.748 45.100 -0.000 0.000 0.670 34 G HN -0.262 8.027 8.290 -0.001 0.000 0.533 35 E N -1.456 118.744 120.200 -0.000 0.000 3.099 35 E HA 0.069 4.419 4.350 -0.000 0.000 0.259 35 E C -0.674 175.926 176.600 -0.000 0.000 1.274 35 E CA -1.491 54.909 56.400 -0.000 0.000 1.111 35 E CB 1.487 31.186 29.700 -0.001 0.000 1.327 35 E HN -0.173 8.183 8.360 -0.001 0.004 0.652 36 K N -0.896 119.504 120.400 -0.000 0.000 2.646 36 K HA 0.179 4.499 4.320 0.000 0.000 0.270 36 K C -0.247 176.352 176.600 -0.001 0.000 1.026 36 K CA -0.942 55.345 56.287 -0.000 0.000 1.043 36 K CB 1.294 33.794 32.500 0.000 0.000 1.383 36 K HN 0.053 8.303 8.250 -0.000 0.000 0.513 37 N N -1.308 117.391 118.700 -0.001 0.000 2.408 37 N HA 0.174 4.935 4.740 -0.003 -0.022 0.260 37 N C -0.218 175.290 175.510 -0.003 0.000 1.242 37 N CA -0.529 52.520 53.050 -0.003 0.000 0.959 37 N CB 1.112 39.597 38.487 -0.003 0.000 1.201 37 N HN 0.162 8.542 8.380 -0.000 0.000 0.511 38 Q N -0.033 119.764 119.800 -0.005 0.000 2.340 38 Q HA 0.243 4.580 4.340 -0.004 0.000 0.276 38 Q C -2.075 173.920 176.000 -0.008 0.000 1.048 38 Q CA -0.631 55.169 55.803 -0.005 0.000 0.832 38 Q CB 4.317 33.052 28.738 -0.005 0.000 1.373 38 Q HN 0.727 8.993 8.270 -0.006 0.000 0.409 39 c N 5.304 123.899 118.600 -0.008 0.000 2.168 39 c HA 0.410 5.067 4.570 -0.014 -0.095 0.333 39 c C -0.539 173.545 174.090 -0.010 0.000 1.106 39 c CA -0.107 56.216 56.329 -0.011 0.000 1.574 39 c CB -2.463 40.040 42.510 -0.011 0.000 2.055 39 c HN 0.723 8.949 8.230 -0.006 0.000 0.473 40 V N 6.434 126.341 119.914 -0.011 0.000 2.483 40 V HA 0.314 4.429 4.120 -0.008 0.000 0.295 40 V C -1.073 175.014 176.094 -0.012 0.000 1.035 40 V CA -1.964 60.330 62.300 -0.010 0.000 0.896 40 V CB 3.581 35.399 31.823 -0.009 0.000 0.986 40 V HN 0.496 8.678 8.190 -0.012 0.000 0.447 41 T N 8.538 123.085 114.554 -0.010 0.000 2.940 41 T HA -0.175 4.167 4.350 -0.013 0.000 0.309 41 T C -0.038 174.655 174.700 -0.011 0.000 1.056 41 T CA 1.719 63.813 62.100 -0.011 0.000 1.137 41 T CB 0.210 69.072 68.868 -0.009 0.000 0.976 41 T HN 0.284 8.519 8.240 -0.009 0.000 0.547 42 G N 7.210 116.002 108.800 -0.013 0.000 2.452 42 G HA2 -0.058 3.896 3.960 -0.010 0.000 0.224 42 G HA3 -0.058 3.895 3.960 -0.012 0.000 0.224 42 G C -2.821 172.070 174.900 -0.014 0.000 1.208 42 G CA 0.246 45.339 45.100 -0.012 0.000 0.946 42 G HN -0.299 7.982 8.290 -0.014 0.000 0.481 43 E N 1.639 121.831 120.200 -0.014 0.000 2.182 43 E HA 0.190 4.530 4.350 -0.018 0.000 0.258 43 E C -1.641 174.948 176.600 -0.018 0.000 0.879 43 E CA -0.659 55.731 56.400 -0.016 0.000 0.754 43 E CB 1.734 31.426 29.700 -0.013 0.000 1.162 43 E HN 0.167 8.520 8.360 -0.013 0.000 0.419 44 G N 1.592 110.378 108.800 -0.024 0.000 2.533 44 G HA2 0.361 4.312 3.960 -0.022 0.000 0.304 44 G HA3 0.361 4.541 3.960 -0.031 -0.239 0.304 44 G C -1.408 173.473 174.900 -0.031 0.000 1.263 44 G CA -0.808 44.276 45.100 -0.027 0.000 0.964 44 G HN 0.016 8.291 8.290 -0.027 0.000 0.479 45 T N 1.208 115.744 114.554 -0.029 0.000 2.907 45 T HA 0.438 4.771 4.350 -0.029 0.000 0.284 45 T C -1.216 173.457 174.700 -0.044 0.000 1.004 45 T CA -2.953 59.129 62.100 -0.030 0.000 1.063 45 T CB 1.899 70.755 68.868 -0.020 0.000 0.992 45 T HN -0.438 7.787 8.240 -0.026 0.000 0.483 46 P HA -0.090 4.343 4.420 -0.120 -0.085 0.278 46 P C -1.589 175.681 177.300 -0.050 0.000 1.268 46 P CA -0.452 62.602 63.100 -0.077 0.000 0.813 46 P CB 0.578 32.242 31.700 -0.062 0.000 1.180 47 E N -1.088 119.083 120.200 -0.048 0.000 2.063 47 E HA 0.235 4.579 4.350 -0.010 0.000 0.265 47 E C -1.272 175.344 176.600 0.027 0.000 0.919 47 E CA -3.207 53.189 56.400 -0.006 0.000 0.756 47 E CB 0.397 30.099 29.700 0.002 0.000 1.120 47 E HN 0.113 8.426 8.360 -0.080 0.000 0.414 48 P HA -0.086 4.354 4.420 0.034 0.000 0.291 48 P C -0.638 176.682 177.300 0.034 0.000 1.287 48 P CA -0.182 62.934 63.100 0.028 0.000 0.767 48 P CB 0.406 32.116 31.700 0.016 0.000 1.290 49 Q N 0.000 119.817 119.800 0.028 0.000 2.315 49 Q HA 0.000 4.357 4.340 0.028 0.000 0.214 49 Q CA 0.000 55.819 55.803 0.026 0.000 1.022 49 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 49 Q HN 0.000 8.285 8.270 0.024 0.000 0.481