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 1xnq_1_V DATA FIRST_RESID 2 DATA SEQUENCE GKGDRRTRRG KIWRGTYGKY RPRK 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.810 174.900 -0.151 0.000 0.946 2 G CA 0.000 45.031 45.100 -0.115 0.000 0.502 3 K N 0.906 121.186 120.400 -0.199 0.000 2.589 3 K HA 0.004 4.324 4.320 0.000 0.000 0.195 3 K C 1.746 178.046 176.600 -0.501 0.000 1.042 3 K CA 1.358 57.463 56.287 -0.304 0.000 0.940 3 K CB -0.261 31.995 32.500 -0.405 0.000 0.776 3 K HN 0.290 nan 8.250 nan 0.000 0.487 4 G N -0.276 108.297 108.800 -0.379 0.000 3.441 4 G HA2 -0.034 3.926 3.960 0.000 0.000 0.263 4 G HA3 -0.034 3.926 3.960 0.000 0.000 0.263 4 G C -0.920 173.879 174.900 -0.169 0.000 1.014 4 G CA -0.332 44.543 45.100 -0.375 0.000 0.833 4 G HN 0.230 nan 8.290 nan 0.000 0.514 5 D N 0.638 120.957 120.400 -0.134 0.000 2.373 5 D HA 0.260 4.900 4.640 0.000 0.000 0.227 5 D C 1.966 178.209 176.300 -0.095 0.000 1.091 5 D CA -0.770 53.166 54.000 -0.107 0.000 0.840 5 D CB 0.977 41.705 40.800 -0.120 0.000 1.060 5 D HN 0.218 nan 8.370 nan 0.000 0.502 6 R N 3.241 123.696 120.500 -0.076 0.000 2.133 6 R HA -0.216 4.124 4.340 0.000 0.000 0.245 6 R C 0.611 176.806 176.300 -0.174 0.000 1.137 6 R CA 1.106 57.167 56.100 -0.066 0.000 0.947 6 R CB -0.457 29.819 30.300 -0.040 0.000 0.865 6 R HN 0.238 nan 8.270 nan 0.000 0.437 7 R N 2.133 122.410 120.500 -0.371 0.000 4.980 7 R HA 0.093 4.433 4.340 0.000 0.000 0.190 7 R C -0.514 175.380 176.300 -0.678 0.000 2.095 7 R CA 0.727 56.258 56.100 -0.949 0.000 1.717 7 R CB -0.217 29.438 30.300 -1.075 0.000 1.337 7 R HN 0.582 nan 8.270 nan 0.000 0.820 8 T N -4.971 109.434 114.554 -0.248 0.000 2.792 8 T HA 0.351 4.701 4.350 0.000 0.000 0.303 8 T C 0.505 175.234 174.700 0.050 0.000 1.310 8 T CA -1.196 60.870 62.100 -0.056 0.000 1.007 8 T CB 1.904 70.733 68.868 -0.066 0.000 1.335 8 T HN 0.037 nan 8.240 nan 0.000 0.504 9 R N 0.713 121.254 120.500 0.069 0.000 2.109 9 R HA 0.101 4.441 4.340 0.000 0.000 0.227 9 R C 2.516 178.844 176.300 0.047 0.000 1.132 9 R CA 1.870 58.012 56.100 0.070 0.000 0.907 9 R CB -0.791 29.545 30.300 0.060 0.000 0.825 9 R HN 0.748 nan 8.270 nan 0.000 0.432 10 R N -0.736 119.787 120.500 0.037 0.000 2.117 10 R HA -0.114 4.226 4.340 0.000 0.000 0.243 10 R C 2.282 178.628 176.300 0.077 0.000 1.143 10 R CA 1.444 57.574 56.100 0.050 0.000 0.968 10 R CB -0.769 29.546 30.300 0.024 0.000 0.863 10 R HN 0.534 nan 8.270 nan 0.000 0.444 11 G N 1.073 109.895 108.800 0.037 0.000 2.440 11 G HA2 -0.301 3.659 3.960 0.000 0.000 0.218 11 G HA3 -0.301 3.659 3.960 0.000 0.000 0.218 11 G C 1.412 176.374 174.900 0.102 0.000 1.154 11 G CA 0.788 45.918 45.100 0.049 0.000 0.767 11 G HN 0.148 nan 8.290 nan 0.000 0.552 12 K N 0.253 120.687 120.400 0.057 0.000 2.062 12 K HA 0.171 4.491 4.320 0.000 0.000 0.205 12 K C 2.432 179.014 176.600 -0.030 0.000 1.051 12 K CA 0.441 56.739 56.287 0.018 0.000 0.941 12 K CB -0.416 32.090 32.500 0.009 0.000 0.719 12 K HN 0.396 nan 8.250 nan 0.000 0.440 13 I N -0.992 119.572 120.570 -0.011 0.000 2.039 13 I HA -0.324 3.846 4.170 0.000 0.000 0.233 13 I C 2.039 178.165 176.117 0.016 0.000 1.040 13 I CA 1.752 63.032 61.300 -0.032 0.000 1.308 13 I CB -0.573 37.441 38.000 0.023 0.000 1.035 13 I HN 0.314 nan 8.210 nan 0.000 0.392 14 W N 2.033 123.294 121.300 -0.064 0.000 2.290 14 W HA -0.298 4.362 4.660 -0.000 0.000 0.318 14 W C 2.499 178.987 176.519 -0.052 0.000 1.248 14 W CA 1.900 59.216 57.345 -0.049 0.000 1.263 14 W CB -0.244 29.192 29.460 -0.039 0.000 1.147 14 W HN -0.040 nan 8.180 nan 0.000 0.494 15 R N 0.212 120.790 120.500 0.130 0.000 2.346 15 R HA 0.150 4.490 4.340 0.000 0.000 0.225 15 R C 1.207 177.428 176.300 -0.133 0.000 0.987 15 R CA 0.584 56.661 56.100 -0.038 0.000 1.106 15 R CB -0.938 29.462 30.300 0.165 0.000 1.090 15 R HN 0.199 nan 8.270 nan 0.000 0.502 16 G N 1.654 110.348 108.800 -0.176 0.000 2.424 16 G HA2 -0.337 3.623 3.960 0.000 0.000 0.294 16 G HA3 -0.337 3.623 3.960 0.000 0.000 0.294 16 G C -0.011 174.778 174.900 -0.186 0.000 0.939 16 G CA 1.024 46.012 45.100 -0.188 0.000 1.143 16 G HN 0.517 nan 8.290 nan 0.000 0.507 17 T N -2.974 111.436 114.554 -0.240 0.000 2.716 17 T HA 0.781 5.131 4.350 0.000 0.000 0.286 17 T C -0.649 173.785 174.700 -0.444 0.000 1.052 17 T CA -1.130 60.843 62.100 -0.212 0.000 1.024 17 T CB 2.123 70.969 68.868 -0.038 0.000 1.349 17 T HN 0.420 nan 8.240 nan 0.000 0.525 18 Y N -1.345 118.979 120.300 0.041 0.000 2.581 18 Y HA 0.770 5.320 4.550 0.000 0.000 0.345 18 Y C 0.725 176.657 175.900 0.053 0.000 1.036 18 Y CA -0.177 57.949 58.100 0.044 0.000 1.042 18 Y CB 2.664 41.140 38.460 0.027 0.000 1.289 18 Y HN 1.331 nan 8.280 nan 0.000 0.471 19 G N 0.601 109.542 108.800 0.234 0.000 2.323 19 G HA2 0.075 4.035 3.960 0.000 0.000 0.291 19 G HA3 0.075 4.035 3.960 0.000 0.000 0.291 19 G C -0.330 174.620 174.900 0.084 0.000 1.278 19 G CA -0.467 44.722 45.100 0.147 0.000 0.860 19 G HN 0.571 nan 8.290 nan 0.000 0.504 20 K N -0.986 119.417 120.400 0.004 0.000 2.044 20 K HA -0.125 4.195 4.320 0.000 0.000 0.210 20 K C 1.926 178.366 176.600 -0.265 0.000 1.049 20 K CA 2.422 58.600 56.287 -0.183 0.000 0.927 20 K CB -0.362 31.923 32.500 -0.359 0.000 0.713 20 K HN 0.485 nan 8.250 nan 0.000 0.443 21 Y N -0.332 119.994 120.300 0.043 0.000 2.571 21 Y HA 0.052 4.602 4.550 0.000 0.000 0.294 21 Y C 0.904 176.831 175.900 0.046 0.000 1.141 21 Y CA 0.472 58.594 58.100 0.037 0.000 1.308 21 Y CB 0.343 38.819 38.460 0.027 0.000 1.002 21 Y HN -0.032 nan 8.280 nan 0.000 0.551 22 R N 0.762 121.363 120.500 0.168 0.000 2.855 22 R HA 0.276 4.616 4.340 0.000 0.000 0.261 22 R C -3.350 173.084 176.300 0.222 0.000 1.826 22 R CA -1.790 54.405 56.100 0.158 0.000 1.435 22 R CB 0.843 31.205 30.300 0.104 0.000 1.383 22 R HN -0.095 nan 8.270 nan 0.000 0.583 23 P HA 0.149 nan 4.420 nan 0.000 0.271 23 P C -0.246 177.138 177.300 0.141 0.000 1.218 23 P CA -0.232 62.938 63.100 0.117 0.000 0.780 23 P CB 0.677 32.402 31.700 0.042 0.000 0.901 24 R N 1.881 122.372 120.500 -0.015 0.000 2.346 24 R HA 0.023 4.363 4.340 0.000 0.000 0.208 24 R C 0.202 176.448 176.300 -0.091 0.000 1.052 24 R CA 0.255 56.215 56.100 -0.234 0.000 1.116 24 R CB -0.659 29.363 30.300 -0.464 0.000 1.003 24 R HN 0.501 nan 8.270 nan 0.000 0.482 25 K N 0.000 120.393 120.400 -0.012 0.000 2.780 25 K HA 0.000 4.320 4.320 0.000 0.000 0.191 25 K CA 0.000 56.284 56.287 -0.004 0.000 0.838 25 K CB 0.000 32.504 32.500 0.006 0.000 1.064 25 K HN 0.000 nan 8.250 nan 0.000 0.543