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 2x9u_1_4 DATA FIRST_RESID 10 DATA SEQUENCE VPARIICGCG NVIETYSTKP EIYVEVCSKC H 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 10 V HA 0.000 nan 4.120 nan 0.000 0.244 10 V C 0.000 176.206 176.094 0.187 0.000 1.182 10 V CA 0.000 62.375 62.300 0.125 0.000 1.235 10 V CB 0.000 31.862 31.823 0.065 0.000 1.184 11 P HA 0.691 nan 4.420 nan 0.000 0.273 11 P C -0.418 176.821 177.300 -0.101 0.000 1.250 11 P CA 0.546 63.603 63.100 -0.072 0.000 0.793 11 P CB 1.446 32.980 31.700 -0.277 0.000 1.011 12 A N 0.882 123.591 122.820 -0.186 0.000 2.601 12 A HA 0.605 4.925 4.320 0.000 0.000 0.291 12 A C -1.146 176.362 177.584 -0.126 0.000 1.075 12 A CA -0.857 51.114 52.037 -0.111 0.000 0.671 12 A CB 1.228 20.196 19.000 -0.052 0.000 1.277 12 A HN 0.470 nan 8.150 nan 0.000 0.417 13 R N 0.408 120.855 120.500 -0.088 0.000 2.360 13 R HA 0.509 4.849 4.340 0.000 0.000 0.318 13 R C -1.430 174.841 176.300 -0.049 0.000 0.950 13 R CA -0.508 55.549 56.100 -0.073 0.000 0.837 13 R CB 1.158 31.419 30.300 -0.065 0.000 1.165 13 R HN 0.479 nan 8.270 nan 0.000 0.458 14 I N 4.976 125.528 120.570 -0.031 0.000 2.243 14 I HA 0.107 4.277 4.170 0.000 0.000 0.297 14 I C 0.198 176.326 176.117 0.017 0.000 1.161 14 I CA -0.049 61.247 61.300 -0.006 0.000 1.298 14 I CB -0.135 37.867 38.000 0.004 0.000 1.475 14 I HN 0.373 nan 8.210 nan 0.000 0.561 15 I N 3.768 124.356 120.570 0.031 0.000 2.638 15 I HA 0.144 4.314 4.170 0.000 0.000 0.286 15 I C 0.819 177.019 176.117 0.138 0.000 1.088 15 I CA 0.005 61.357 61.300 0.087 0.000 1.397 15 I CB 0.562 38.637 38.000 0.125 0.000 1.414 15 I HN 0.537 nan 8.210 nan 0.000 0.566 16 C N 2.750 122.116 119.300 0.111 0.000 2.560 16 C HA 0.723 5.183 4.460 0.000 0.000 0.359 16 C C 1.531 176.549 174.990 0.045 0.000 2.885 16 C CA 0.005 59.071 59.018 0.080 0.000 1.861 16 C CB 0.843 28.606 27.740 0.038 0.000 2.588 16 C HN 0.967 nan 8.230 nan 0.000 0.397 17 G N -1.305 107.490 108.800 -0.008 0.000 3.581 17 G HA2 0.172 4.132 3.960 0.000 0.000 0.248 17 G HA3 0.172 4.132 3.960 0.000 0.000 0.248 17 G C 0.414 175.289 174.900 -0.043 0.000 1.037 17 G CA 0.705 45.765 45.100 -0.066 0.000 0.902 17 G HN 0.942 nan 8.290 nan 0.000 0.512 18 C N -0.858 118.432 119.300 -0.017 0.000 2.557 18 C HA 0.689 5.149 4.460 0.000 0.000 0.281 18 C C 1.988 176.975 174.990 -0.005 0.000 1.490 18 C CA -0.346 58.665 59.018 -0.012 0.000 1.771 18 C CB -0.799 26.938 27.740 -0.006 0.000 2.887 18 C HN 1.008 nan 8.230 nan 0.000 0.527 19 G N 1.992 110.789 108.800 -0.005 0.000 2.855 19 G HA2 -0.404 3.556 3.960 0.000 0.000 0.231 19 G HA3 -0.404 3.556 3.960 0.000 0.000 0.231 19 G C 0.272 175.179 174.900 0.013 0.000 1.242 19 G CA 0.785 45.887 45.100 0.003 0.000 0.789 19 G HN 0.877 nan 8.290 nan 0.000 0.517 20 N N -0.122 118.585 118.700 0.011 0.000 2.265 20 N HA 0.276 5.016 4.740 0.000 0.000 0.231 20 N C -0.624 174.899 175.510 0.021 0.000 1.266 20 N CA 0.788 53.846 53.050 0.013 0.000 0.862 20 N CB 0.306 38.799 38.487 0.011 0.000 1.100 20 N HN 0.330 nan 8.380 nan 0.000 0.439 21 V N 2.957 122.880 119.914 0.016 0.000 2.711 21 V HA 0.367 4.487 4.120 0.000 0.000 0.304 21 V C -0.786 175.310 176.094 0.003 0.000 1.097 21 V CA -0.646 61.663 62.300 0.015 0.000 0.906 21 V CB 1.621 33.452 31.823 0.012 0.000 1.015 21 V HN 0.468 nan 8.190 nan 0.000 0.427 22 I N 3.323 123.894 120.570 0.001 0.000 2.525 22 I HA 0.501 4.671 4.170 0.000 0.000 0.301 22 I C 0.215 176.314 176.117 -0.029 0.000 0.992 22 I CA -0.259 61.037 61.300 -0.008 0.000 1.162 22 I CB 1.654 39.655 38.000 0.002 0.000 1.332 22 I HN 0.563 nan 8.210 nan 0.000 0.458 23 E N 3.958 124.134 120.200 -0.041 0.000 2.183 23 E HA 0.442 4.792 4.350 0.000 0.000 0.250 23 E C -0.521 176.012 176.600 -0.112 0.000 0.901 23 E CA -0.291 56.056 56.400 -0.089 0.000 0.741 23 E CB 1.212 30.860 29.700 -0.087 0.000 1.182 23 E HN 0.831 nan 8.360 nan 0.000 0.425 24 T N -0.615 113.852 114.554 -0.146 0.000 2.544 24 T HA 0.472 4.822 4.350 0.000 0.000 0.231 24 T C -0.753 173.762 174.700 -0.308 0.000 0.794 24 T CA -0.470 61.574 62.100 -0.093 0.000 1.261 24 T CB 0.567 69.477 68.868 0.070 0.000 1.525 24 T HN 0.196 nan 8.240 nan 0.000 0.477 25 Y N -0.344 119.954 120.300 -0.002 0.000 2.638 25 Y HA 0.774 5.324 4.550 0.000 0.000 0.339 25 Y C 0.982 176.879 175.900 -0.004 0.000 1.084 25 Y CA 0.147 58.245 58.100 -0.004 0.000 1.068 25 Y CB 2.257 40.716 38.460 -0.003 0.000 1.294 25 Y HN 1.208 nan 8.280 nan 0.000 0.480 26 S N -0.931 114.870 115.700 0.168 0.000 7.069 26 S HA 0.261 4.731 4.470 0.000 0.000 0.089 26 S C -0.642 173.993 174.600 0.059 0.000 1.517 26 S CA -0.037 58.215 58.200 0.088 0.000 0.930 26 S CB -0.136 63.097 63.200 0.054 0.000 1.082 26 S HN 1.269 nan 8.310 nan 0.000 0.532 27 T N 0.389 114.961 114.554 0.031 0.000 2.769 27 T HA 0.676 5.026 4.350 0.000 0.000 0.306 27 T C -1.567 173.131 174.700 -0.003 0.000 1.400 27 T CA -0.281 61.828 62.100 0.016 0.000 1.007 27 T CB 1.496 70.371 68.868 0.013 0.000 1.392 27 T HN 1.775 nan 8.240 nan 0.000 0.500 28 K N -1.724 118.669 120.400 -0.011 0.000 4.838 28 K HA -0.138 4.182 4.320 0.000 0.000 0.300 28 K C -2.517 174.059 176.600 -0.040 0.000 0.861 28 K CA 0.089 56.361 56.287 -0.026 0.000 0.929 28 K CB -2.074 30.410 32.500 -0.028 0.000 1.772 28 K HN 0.451 nan 8.250 nan 0.000 0.422 29 P HA -0.085 nan 4.420 nan 0.000 0.218 29 P C -1.088 176.167 177.300 -0.074 0.000 1.473 29 P CA 0.988 64.053 63.100 -0.058 0.000 0.957 29 P CB -0.026 31.640 31.700 -0.057 0.000 1.772 30 E N 0.657 120.805 120.200 -0.085 0.000 2.343 30 E HA 0.389 4.739 4.350 0.000 0.000 0.286 30 E C -0.860 175.657 176.600 -0.137 0.000 0.915 30 E CA -0.609 55.712 56.400 -0.132 0.000 0.784 30 E CB 1.701 31.299 29.700 -0.170 0.000 1.251 30 E HN -0.035 nan 8.360 nan 0.000 0.407 31 I N 1.738 122.226 120.570 -0.137 0.000 2.994 31 I HA 0.326 4.496 4.170 0.000 0.000 0.306 31 I C -0.815 175.312 176.117 0.017 0.000 1.195 31 I CA -0.565 60.696 61.300 -0.064 0.000 1.001 31 I CB 1.766 39.765 38.000 -0.002 0.000 1.244 31 I HN 0.735 nan 8.210 nan 0.000 0.437 32 Y N 3.064 123.362 120.300 -0.004 0.000 2.477 32 Y HA 0.321 4.871 4.550 0.000 0.000 0.340 32 Y C -0.127 175.772 175.900 -0.002 0.000 0.987 32 Y CA -0.717 57.381 58.100 -0.003 0.000 1.127 32 Y CB 1.733 40.191 38.460 -0.003 0.000 1.139 32 Y HN 0.188 nan 8.280 nan 0.000 0.637 33 V N 1.351 121.354 119.914 0.149 0.000 2.637 33 V HA -0.032 4.088 4.120 0.000 0.000 0.296 33 V C 0.226 176.341 176.094 0.036 0.000 1.046 33 V CA -0.242 62.102 62.300 0.074 0.000 1.066 33 V CB 0.808 32.662 31.823 0.052 0.000 0.968 33 V HN 0.502 nan 8.190 nan 0.000 0.483 34 E N 3.783 123.993 120.200 0.017 0.000 1.999 34 E HA 0.422 4.772 4.350 0.000 0.000 0.296 34 E C -0.358 176.240 176.600 -0.003 0.000 1.187 34 E CA 0.021 56.416 56.400 -0.008 0.000 1.229 34 E CB -0.402 29.293 29.700 -0.009 0.000 1.131 34 E HN 0.526 nan 8.360 nan 0.000 0.478 35 V N -0.003 119.910 119.914 -0.001 0.000 3.478 35 V HA -0.277 3.843 4.120 0.000 0.000 0.498 35 V C 1.021 177.120 176.094 0.009 0.000 0.682 35 V CA 0.216 62.517 62.300 0.002 0.000 2.047 35 V CB -2.062 29.759 31.823 -0.004 0.000 2.481 35 V HN 0.837 nan 8.190 nan 0.000 0.507 36 C N 2.506 121.813 119.300 0.012 0.000 1.506 36 C HA 0.759 5.219 4.460 0.000 0.000 0.237 36 C C 1.788 176.784 174.990 0.010 0.000 3.028 36 C CA 0.201 59.227 59.018 0.013 0.000 1.867 36 C CB 0.503 28.253 27.740 0.016 0.000 2.380 36 C HN 1.847 nan 8.230 nan 0.000 0.273 37 S N 0.385 116.091 115.700 0.010 0.000 3.944 37 S HA 0.186 4.656 4.470 0.000 0.000 0.215 37 S C -0.037 174.567 174.600 0.007 0.000 1.220 37 S CA 0.073 58.278 58.200 0.008 0.000 0.950 37 S CB -0.989 62.217 63.200 0.009 0.000 1.615 37 S HN 0.799 nan 8.310 nan 0.000 0.466 38 K N 0.765 121.168 120.400 0.005 0.000 2.895 38 K HA 0.352 4.672 4.320 0.000 0.000 0.200 38 K C -1.328 175.273 176.600 0.002 0.000 1.133 38 K CA -0.293 55.996 56.287 0.003 0.000 1.060 38 K CB 0.330 32.831 32.500 0.003 0.000 0.735 38 K HN 0.603 nan 8.250 nan 0.000 0.451 39 C N 0.467 119.769 119.300 0.002 0.000 3.173 39 C HA 0.513 4.973 4.460 0.000 0.000 0.209 39 C C -0.318 174.673 174.990 0.002 0.000 1.229 39 C CA -0.307 58.712 59.018 0.001 0.000 1.109 39 C CB -0.487 27.253 27.740 0.000 0.000 1.833 39 C HN 0.722 nan 8.230 nan 0.000 0.626 40 H N 0.000 119.071 119.070 0.002 0.000 2.539 40 H HA 0.000 4.556 4.556 0.000 0.000 0.296 40 H CA 0.000 nan 56.048 nan 0.000 1.023 40 H CB 0.000 nan 29.762 nan 0.000 1.292 40 H HN 0.000 nan 8.280 nan 0.000 0.496