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 2hdn_1_G DATA FIRST_RESID 8 DATA SEQUENCE TKPHVNVGTI GHVDHGKTTL TAAITTVLAK TYG 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.707 174.700 0.012 0.000 1.109 8 T CA 0.000 62.106 62.100 0.010 0.000 1.349 8 T CB 0.000 68.876 68.868 0.014 0.000 0.612 9 K N 2.050 122.457 120.400 0.013 0.000 2.485 9 K HA 0.318 4.638 4.320 0.000 0.000 0.277 9 K C -2.169 174.448 176.600 0.028 0.000 0.990 9 K CA -0.933 55.360 56.287 0.009 0.000 0.994 9 K CB -0.009 32.491 32.500 0.000 0.000 0.906 9 K HN 0.298 nan 8.250 nan 0.000 0.488 10 P HA 0.005 nan 4.420 nan 0.000 0.272 10 P C -0.964 176.373 177.300 0.062 0.000 1.223 10 P CA -0.045 63.079 63.100 0.039 0.000 0.784 10 P CB 0.504 32.212 31.700 0.014 0.000 0.923 11 H N 1.646 120.711 119.070 -0.009 0.000 2.481 11 H HA 0.447 5.003 4.556 0.000 0.000 0.333 11 H C -1.380 173.945 175.328 -0.005 0.000 1.066 11 H CA -0.488 55.556 56.048 -0.007 0.000 1.209 11 H CB 0.943 30.702 29.762 -0.005 0.000 1.445 11 H HN 0.026 nan 8.280 nan 0.000 0.488 12 V N 5.545 125.352 119.914 -0.179 0.000 2.604 12 V HA 0.223 4.343 4.120 0.000 0.000 0.305 12 V C -0.050 175.990 176.094 -0.089 0.000 1.043 12 V CA -1.129 61.136 62.300 -0.058 0.000 0.888 12 V CB 1.902 33.690 31.823 -0.059 0.000 0.995 12 V HN 0.743 nan 8.190 nan 0.000 0.429 13 N N 3.192 121.906 118.700 0.024 0.000 2.425 13 N HA 0.619 5.359 4.740 0.000 0.000 0.268 13 N C -0.358 175.157 175.510 0.008 0.000 0.991 13 N CA -0.093 52.976 53.050 0.032 0.000 0.931 13 N CB 2.356 40.890 38.487 0.079 0.000 1.130 13 N HN 0.670 nan 8.380 nan 0.000 0.493 14 V N -0.972 118.939 119.914 -0.004 0.000 3.119 14 V HA 1.058 5.178 4.120 0.000 0.000 0.311 14 V C 0.271 176.367 176.094 0.003 0.000 1.259 14 V CA -0.850 61.449 62.300 -0.002 0.000 1.067 14 V CB 1.661 33.477 31.823 -0.011 0.000 1.123 14 V HN 0.645 nan 8.190 nan 0.000 0.463 15 G N -0.301 108.502 108.800 0.005 0.000 2.547 15 G HA2 0.620 4.580 3.960 0.000 0.000 0.291 15 G HA3 0.620 4.580 3.960 0.000 0.000 0.291 15 G C -0.845 174.059 174.900 0.008 0.000 1.471 15 G CA 0.017 45.121 45.100 0.006 0.000 0.798 15 G HN 1.431 nan 8.290 nan 0.000 0.504 16 T N -0.635 113.924 114.554 0.009 0.000 2.767 16 T HA 0.704 5.054 4.350 0.000 0.000 0.284 16 T C 0.439 175.145 174.700 0.010 0.000 0.973 16 T CA -0.543 61.565 62.100 0.013 0.000 0.996 16 T CB 1.118 69.995 68.868 0.016 0.000 0.927 16 T HN 1.040 nan 8.240 nan 0.000 0.456 17 I N -0.776 119.802 120.570 0.014 0.000 3.170 17 I HA 0.993 5.163 4.170 0.000 0.000 0.312 17 I C 0.225 176.353 176.117 0.017 0.000 1.085 17 I CA -1.263 60.041 61.300 0.008 0.000 0.999 17 I CB 1.860 39.865 38.000 0.008 0.000 1.233 17 I HN 1.074 nan 8.210 nan 0.000 0.467 18 G N 0.577 109.380 108.800 0.005 0.000 2.347 18 G HA2 0.061 4.021 3.960 0.000 0.000 0.477 18 G HA3 0.061 4.021 3.960 0.000 0.000 0.477 18 G C -1.630 173.238 174.900 -0.053 0.000 1.349 18 G CA -0.875 44.235 45.100 0.017 0.000 1.000 18 G HN 1.161 nan 8.290 nan 0.000 0.605 19 H N -0.918 118.016 119.070 -0.226 0.000 2.771 19 H HA 0.443 5.000 4.556 0.000 0.000 0.364 19 H C 1.215 176.331 175.328 -0.353 0.000 1.133 19 H CA 0.987 56.804 56.048 -0.386 0.000 1.423 19 H CB 1.291 30.616 29.762 -0.729 0.000 1.425 19 H HN 0.977 nan 8.280 nan 0.000 0.606 20 V N 4.010 123.565 119.914 -0.598 0.000 2.872 20 V HA -0.045 4.075 4.120 0.000 0.000 0.307 20 V C 0.339 176.404 176.094 -0.048 0.000 1.072 20 V CA 0.700 62.845 62.300 -0.258 0.000 1.148 20 V CB 0.268 31.936 31.823 -0.257 0.000 0.954 20 V HN 1.163 nan 8.190 nan 0.000 0.490 21 D N 2.407 122.821 120.400 0.023 0.000 3.077 21 D HA -0.231 4.409 4.640 0.000 0.000 0.217 21 D C 0.899 177.337 176.300 0.230 0.000 1.162 21 D CA 1.846 55.912 54.000 0.110 0.000 0.943 21 D CB -1.174 39.692 40.800 0.110 0.000 1.122 21 D HN 0.982 nan 8.370 nan 0.000 0.413 22 H N -0.675 118.434 119.070 0.065 0.000 2.551 22 H HA 0.219 4.775 4.556 0.000 0.000 0.266 22 H C 1.911 177.259 175.328 0.033 0.000 0.977 22 H CA 0.627 56.709 56.048 0.056 0.000 1.163 22 H CB 0.582 30.388 29.762 0.072 0.000 1.381 22 H HN 0.381 nan 8.280 nan 0.000 0.581 23 G N 0.909 109.795 108.800 0.143 0.000 2.159 23 G HA2 -0.221 3.739 3.960 0.000 0.000 0.170 23 G HA3 -0.221 3.739 3.960 0.000 0.000 0.170 23 G C 0.990 175.925 174.900 0.058 0.000 1.007 23 G CA 0.095 45.242 45.100 0.078 0.000 0.672 23 G HN 0.268 nan 8.290 nan 0.000 0.507 24 K N -0.010 120.425 120.400 0.059 0.000 2.044 24 K HA -0.122 4.198 4.320 0.000 0.000 0.210 24 K C 2.488 179.103 176.600 0.025 0.000 1.049 24 K CA 2.073 58.382 56.287 0.037 0.000 0.927 24 K CB -0.312 32.203 32.500 0.025 0.000 0.713 24 K HN 0.379 nan 8.250 nan 0.000 0.443 25 T N 0.379 114.946 114.554 0.021 0.000 2.857 25 T HA -0.075 4.275 4.350 0.000 0.000 0.266 25 T C 1.947 176.656 174.700 0.016 0.000 1.048 25 T CA 1.501 63.609 62.100 0.015 0.000 1.139 25 T CB -0.260 68.615 68.868 0.011 0.000 0.874 25 T HN 0.250 nan 8.240 nan 0.000 0.455 26 T N 2.584 117.149 114.554 0.019 0.000 2.777 26 T HA -0.006 4.344 4.350 0.000 0.000 0.266 26 T C 1.898 176.607 174.700 0.015 0.000 1.040 26 T CA 0.763 62.873 62.100 0.016 0.000 1.141 26 T CB -0.442 68.437 68.868 0.018 0.000 0.868 26 T HN 0.140 nan 8.240 nan 0.000 0.444 27 L N 1.231 122.466 121.223 0.019 0.000 2.046 27 L HA -0.073 4.267 4.340 0.000 0.000 0.208 27 L C 2.418 179.297 176.870 0.015 0.000 1.077 27 L CA 1.833 56.683 54.840 0.017 0.000 0.747 27 L CB -1.265 40.807 42.059 0.022 0.000 0.896 27 L HN 0.159 nan 8.230 nan 0.000 0.432 28 T N -0.010 114.553 114.554 0.015 0.000 2.684 28 T HA -0.185 4.165 4.350 0.000 0.000 0.267 28 T C 1.920 176.627 174.700 0.011 0.000 1.036 28 T CA 1.485 63.592 62.100 0.012 0.000 1.148 28 T CB -0.571 68.303 68.868 0.011 0.000 0.863 28 T HN 0.561 nan 8.240 nan 0.000 0.436 29 A N 1.499 124.325 122.820 0.010 0.000 1.877 29 A HA 0.102 4.422 4.320 0.000 0.000 0.216 29 A C 2.670 180.259 177.584 0.007 0.000 1.186 29 A CA 1.984 54.026 52.037 0.008 0.000 0.620 29 A CB -1.221 17.784 19.000 0.007 0.000 0.822 29 A HN 0.513 nan 8.150 nan 0.000 0.443 30 A N 0.034 122.858 122.820 0.007 0.000 1.883 30 A HA -0.144 4.177 4.320 0.000 0.000 0.217 30 A C 2.142 179.730 177.584 0.008 0.000 1.186 30 A CA 1.661 53.702 52.037 0.005 0.000 0.624 30 A CB -0.696 18.307 19.000 0.006 0.000 0.822 30 A HN 0.524 nan 8.150 nan 0.000 0.444 31 I N -0.543 120.034 120.570 0.012 0.000 2.127 31 I HA -0.266 3.905 4.170 0.000 0.000 0.241 31 I C 2.653 178.782 176.117 0.020 0.000 1.075 31 I CA 1.920 63.231 61.300 0.018 0.000 1.334 31 I CB -0.914 37.097 38.000 0.018 0.000 1.040 31 I HN 0.273 nan 8.210 nan 0.000 0.405 32 T N 0.085 114.649 114.554 0.016 0.000 2.720 32 T HA -0.191 4.159 4.350 0.000 0.000 0.268 32 T C 1.875 176.583 174.700 0.014 0.000 1.037 32 T CA 2.126 64.236 62.100 0.016 0.000 1.144 32 T CB -0.425 68.450 68.868 0.012 0.000 0.864 32 T HN 0.397 nan 8.240 nan 0.000 0.444 33 T N 1.803 116.361 114.554 0.007 0.000 2.639 33 T HA -0.072 4.278 4.350 0.000 0.000 0.261 33 T C 2.214 176.908 174.700 -0.010 0.000 1.053 33 T CA 1.185 63.284 62.100 -0.001 0.000 1.158 33 T CB -0.683 68.182 68.868 -0.004 0.000 0.863 33 T HN 0.122 nan 8.240 nan 0.000 0.413 34 V N 1.712 121.618 119.914 -0.013 0.000 2.380 34 V HA -0.158 3.962 4.120 0.000 0.000 0.251 34 V C 2.513 178.579 176.094 -0.047 0.000 1.063 34 V CA 1.511 63.790 62.300 -0.034 0.000 1.055 34 V CB -0.743 31.064 31.823 -0.026 0.000 0.657 34 V HN 0.413 nan 8.190 nan 0.000 0.455 35 L N -0.368 120.859 121.223 0.006 0.000 2.027 35 L HA -0.139 4.201 4.340 0.000 0.000 0.206 35 L C 2.744 179.643 176.870 0.048 0.000 1.074 35 L CA 1.588 56.466 54.840 0.065 0.000 0.745 35 L CB -0.794 41.342 42.059 0.128 0.000 0.898 35 L HN 0.378 nan 8.230 nan 0.000 0.433 36 A N 0.316 123.154 122.820 0.030 0.000 1.877 36 A HA -0.274 4.046 4.320 0.000 0.000 0.216 36 A C 2.364 179.942 177.584 -0.010 0.000 1.186 36 A CA 2.060 54.112 52.037 0.025 0.000 0.620 36 A CB -0.510 18.500 19.000 0.017 0.000 0.822 36 A HN 0.355 nan 8.150 nan 0.000 0.443 37 K N -1.050 119.328 120.400 -0.037 0.000 2.103 37 K HA -0.160 4.161 4.320 0.000 0.000 0.207 37 K C 1.695 178.229 176.600 -0.111 0.000 1.048 37 K CA 2.012 58.263 56.287 -0.060 0.000 0.930 37 K CB -0.250 32.215 32.500 -0.059 0.000 0.716 37 K HN 0.445 nan 8.250 nan 0.000 0.444 38 T N -0.823 113.610 114.554 -0.202 0.000 3.031 38 T HA 0.020 4.370 4.350 0.000 0.000 0.254 38 T C 0.416 174.840 174.700 -0.460 0.000 1.060 38 T CA 0.656 62.513 62.100 -0.406 0.000 1.135 38 T CB 0.013 68.478 68.868 -0.672 0.000 0.896 38 T HN 0.236 nan 8.240 nan 0.000 0.472 39 Y N 0.656 120.954 120.300 -0.003 0.000 2.588 39 Y HA 0.593 5.143 4.550 0.000 0.000 0.247 39 Y C 1.069 176.968 175.900 -0.002 0.000 1.157 39 Y CA -0.889 57.209 58.100 -0.003 0.000 1.215 39 Y CB 0.872 39.330 38.460 -0.004 0.000 1.245 39 Y HN 0.242 nan 8.280 nan 0.000 0.534 40 G N 0.000 108.857 108.800 0.095 0.000 5.446 40 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 40 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 40 G CA 0.000 45.139 45.100 0.065 0.000 0.502 40 G HN 0.000 nan 8.290 nan 0.000 0.925