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_K 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 0.011 0.000 1.109 8 T CA 0.000 62.105 62.100 0.008 0.000 1.349 8 T CB 0.000 68.872 68.868 0.007 0.000 0.612 9 K N 2.834 123.243 120.400 0.014 0.000 2.382 9 K HA 0.484 4.804 4.320 0.001 0.000 0.275 9 K C -2.033 174.586 176.600 0.032 0.000 1.009 9 K CA -1.178 55.116 56.287 0.013 0.000 0.970 9 K CB 0.167 32.670 32.500 0.005 0.000 0.934 9 K HN 0.404 nan 8.250 nan 0.000 0.479 10 P HA 0.022 nan 4.420 nan 0.000 0.272 10 P C -1.039 176.301 177.300 0.067 0.000 1.223 10 P CA -0.123 63.003 63.100 0.043 0.000 0.784 10 P CB 0.506 32.216 31.700 0.018 0.000 0.923 11 H N 1.466 120.532 119.070 -0.006 0.000 2.511 11 H HA 0.444 5.000 4.556 0.001 0.000 0.328 11 H C -1.387 173.939 175.328 -0.003 0.000 1.044 11 H CA -0.497 55.548 56.048 -0.004 0.000 1.212 11 H CB 0.975 30.735 29.762 -0.003 0.000 1.428 11 H HN 0.034 nan 8.280 nan 0.000 0.483 12 V N 5.486 125.262 119.914 -0.229 0.000 2.604 12 V HA 0.220 4.341 4.120 0.001 0.000 0.305 12 V C -0.031 175.981 176.094 -0.136 0.000 1.043 12 V CA -1.129 61.115 62.300 -0.093 0.000 0.888 12 V CB 1.905 33.686 31.823 -0.070 0.000 0.995 12 V HN 0.743 nan 8.190 nan 0.000 0.429 13 N N 3.089 121.785 118.700 -0.006 0.000 2.425 13 N HA 0.630 5.371 4.740 0.001 0.000 0.268 13 N C -0.352 175.157 175.510 -0.002 0.000 0.991 13 N CA -0.092 52.964 53.050 0.011 0.000 0.931 13 N CB 2.312 40.840 38.487 0.067 0.000 1.130 13 N HN 0.668 nan 8.380 nan 0.000 0.493 14 V N -0.986 118.920 119.914 -0.012 0.000 3.119 14 V HA 1.057 5.178 4.120 0.001 0.000 0.311 14 V C 0.292 176.386 176.094 0.000 0.000 1.259 14 V CA -0.874 61.422 62.300 -0.006 0.000 1.067 14 V CB 1.626 33.441 31.823 -0.014 0.000 1.123 14 V HN 0.649 nan 8.190 nan 0.000 0.463 15 G N -0.370 108.432 108.800 0.003 0.000 2.547 15 G HA2 0.615 4.576 3.960 0.001 0.000 0.291 15 G HA3 0.615 4.576 3.960 0.001 0.000 0.291 15 G C -0.868 174.037 174.900 0.007 0.000 1.471 15 G CA 0.022 45.125 45.100 0.005 0.000 0.798 15 G HN 1.409 nan 8.290 nan 0.000 0.504 16 T N -0.610 113.949 114.554 0.008 0.000 2.767 16 T HA 0.701 5.052 4.350 0.001 0.000 0.284 16 T C 0.424 175.130 174.700 0.011 0.000 0.973 16 T CA -0.535 61.573 62.100 0.013 0.000 0.996 16 T CB 1.149 70.026 68.868 0.015 0.000 0.927 16 T HN 1.059 nan 8.240 nan 0.000 0.456 17 I N -0.803 119.776 120.570 0.015 0.000 3.067 17 I HA 0.992 5.162 4.170 0.001 0.000 0.312 17 I C 0.209 176.339 176.117 0.022 0.000 1.073 17 I CA -1.217 60.090 61.300 0.010 0.000 1.016 17 I CB 1.907 39.913 38.000 0.010 0.000 1.227 17 I HN 1.065 nan 8.210 nan 0.000 0.456 18 G N 0.713 109.520 108.800 0.010 0.000 2.351 18 G HA2 0.075 4.035 3.960 0.001 0.000 0.353 18 G HA3 0.075 4.035 3.960 0.001 0.000 0.353 18 G C -1.695 173.178 174.900 -0.045 0.000 1.358 18 G CA -0.889 44.228 45.100 0.029 0.000 0.995 18 G HN 1.152 nan 8.290 nan 0.000 0.611 19 H N -0.918 118.027 119.070 -0.209 0.000 2.771 19 H HA 0.459 5.014 4.556 -0.001 0.000 0.364 19 H C 1.190 176.299 175.328 -0.364 0.000 1.133 19 H CA 0.940 56.753 56.048 -0.392 0.000 1.423 19 H CB 1.321 30.625 29.762 -0.763 0.000 1.425 19 H HN 0.956 nan 8.280 nan 0.000 0.606 20 V N 3.956 123.496 119.914 -0.624 0.000 2.872 20 V HA -0.043 4.078 4.120 0.001 0.000 0.307 20 V C 0.328 176.381 176.094 -0.069 0.000 1.072 20 V CA 0.742 62.876 62.300 -0.277 0.000 1.148 20 V CB 0.250 31.909 31.823 -0.274 0.000 0.954 20 V HN 1.163 nan 8.190 nan 0.000 0.490 21 D N 2.384 122.793 120.400 0.015 0.000 3.059 21 D HA -0.227 4.413 4.640 0.001 0.000 0.213 21 D C 0.900 177.336 176.300 0.226 0.000 1.144 21 D CA 1.865 55.928 54.000 0.105 0.000 0.975 21 D CB -1.218 39.649 40.800 0.112 0.000 1.125 21 D HN 0.985 nan 8.370 nan 0.000 0.412 22 H N -0.674 118.435 119.070 0.065 0.000 2.551 22 H HA 0.228 4.785 4.556 0.002 0.000 0.266 22 H C 1.892 177.240 175.328 0.032 0.000 0.977 22 H CA 0.626 56.708 56.048 0.056 0.000 1.163 22 H CB 0.579 30.386 29.762 0.074 0.000 1.381 22 H HN 0.371 nan 8.280 nan 0.000 0.581 23 G N 0.912 109.795 108.800 0.139 0.000 2.159 23 G HA2 -0.219 3.742 3.960 0.001 0.000 0.170 23 G HA3 -0.219 3.742 3.960 0.001 0.000 0.170 23 G C 0.989 175.922 174.900 0.056 0.000 1.007 23 G CA 0.091 45.236 45.100 0.076 0.000 0.672 23 G HN 0.264 nan 8.290 nan 0.000 0.507 24 K N -0.030 120.404 120.400 0.057 0.000 2.020 24 K HA -0.135 4.185 4.320 0.001 0.000 0.212 24 K C 2.501 179.115 176.600 0.024 0.000 1.050 24 K CA 2.112 58.421 56.287 0.037 0.000 0.929 24 K CB -0.354 32.161 32.500 0.025 0.000 0.714 24 K HN 0.379 nan 8.250 nan 0.000 0.443 25 T N 0.489 115.055 114.554 0.020 0.000 2.857 25 T HA -0.082 4.269 4.350 0.001 0.000 0.266 25 T C 1.972 176.681 174.700 0.014 0.000 1.048 25 T CA 1.587 63.695 62.100 0.013 0.000 1.139 25 T CB -0.306 68.568 68.868 0.010 0.000 0.874 25 T HN 0.262 nan 8.240 nan 0.000 0.455 26 T N 2.566 117.131 114.554 0.018 0.000 2.777 26 T HA -0.006 4.345 4.350 0.001 0.000 0.266 26 T C 1.895 176.603 174.700 0.013 0.000 1.040 26 T CA 0.720 62.828 62.100 0.015 0.000 1.141 26 T CB -0.445 68.432 68.868 0.016 0.000 0.868 26 T HN 0.125 nan 8.240 nan 0.000 0.444 27 L N 1.327 122.560 121.223 0.017 0.000 2.046 27 L HA -0.086 4.254 4.340 0.001 0.000 0.208 27 L C 2.445 179.323 176.870 0.012 0.000 1.077 27 L CA 1.889 56.738 54.840 0.015 0.000 0.747 27 L CB -1.363 40.708 42.059 0.020 0.000 0.896 27 L HN 0.163 nan 8.230 nan 0.000 0.432 28 T N 0.056 114.618 114.554 0.013 0.000 2.684 28 T HA -0.217 4.134 4.350 0.001 0.000 0.267 28 T C 1.910 176.615 174.700 0.008 0.000 1.036 28 T CA 1.588 63.694 62.100 0.010 0.000 1.148 28 T CB -0.621 68.253 68.868 0.009 0.000 0.863 28 T HN 0.567 nan 8.240 nan 0.000 0.436 29 A N 1.520 124.344 122.820 0.008 0.000 1.883 29 A HA 0.094 4.415 4.320 0.001 0.000 0.217 29 A C 2.686 180.272 177.584 0.004 0.000 1.186 29 A CA 2.046 54.086 52.037 0.006 0.000 0.624 29 A CB -1.281 17.722 19.000 0.005 0.000 0.822 29 A HN 0.519 nan 8.150 nan 0.000 0.444 30 A N 0.049 122.872 122.820 0.004 0.000 1.892 30 A HA -0.173 4.147 4.320 0.001 0.000 0.218 30 A C 2.149 179.734 177.584 0.002 0.000 1.188 30 A CA 1.750 53.788 52.037 0.001 0.000 0.631 30 A CB -0.743 18.258 19.000 0.002 0.000 0.822 30 A HN 0.531 nan 8.150 nan 0.000 0.447 31 I N 0.173 120.747 120.570 0.007 0.000 2.099 31 I HA -0.294 3.877 4.170 0.001 0.000 0.239 31 I C 2.902 179.026 176.117 0.013 0.000 1.066 31 I CA 2.064 63.371 61.300 0.012 0.000 1.324 31 I CB -0.942 37.066 38.000 0.014 0.000 1.037 31 I HN 0.555 nan 8.210 nan 0.000 0.401 32 T N -2.187 112.373 114.554 0.011 0.000 2.759 32 T HA -0.183 4.168 4.350 0.001 0.000 0.269 32 T C 1.787 176.492 174.700 0.008 0.000 1.042 32 T CA 1.994 64.101 62.100 0.012 0.000 1.140 32 T CB -0.922 67.952 68.868 0.010 0.000 0.864 32 T HN 0.272 nan 8.240 nan 0.000 0.455 33 T N 1.813 116.368 114.554 0.001 0.000 2.639 33 T HA -0.022 4.328 4.350 0.001 0.000 0.261 33 T C 2.196 176.885 174.700 -0.017 0.000 1.053 33 T CA 1.335 63.431 62.100 -0.006 0.000 1.158 33 T CB -0.709 68.154 68.868 -0.008 0.000 0.863 33 T HN 0.217 nan 8.240 nan 0.000 0.413 34 V N 1.775 121.675 119.914 -0.023 0.000 2.380 34 V HA -0.163 3.958 4.120 0.001 0.000 0.251 34 V C 2.491 178.544 176.094 -0.069 0.000 1.063 34 V CA 1.521 63.792 62.300 -0.047 0.000 1.055 34 V CB -0.724 31.074 31.823 -0.041 0.000 0.657 34 V HN 0.415 nan 8.190 nan 0.000 0.455 35 L N -0.474 120.737 121.223 -0.020 0.000 2.056 35 L HA -0.113 4.228 4.340 0.001 0.000 0.207 35 L C 2.715 179.597 176.870 0.020 0.000 1.078 35 L CA 1.500 56.353 54.840 0.022 0.000 0.749 35 L CB -0.739 41.380 42.059 0.100 0.000 0.901 35 L HN 0.378 nan 8.230 nan 0.000 0.433 36 A N 0.247 123.077 122.820 0.016 0.000 1.873 36 A HA -0.258 4.063 4.320 0.001 0.000 0.215 36 A C 2.357 179.932 177.584 -0.015 0.000 1.186 36 A CA 1.920 53.969 52.037 0.019 0.000 0.616 36 A CB -0.466 18.542 19.000 0.014 0.000 0.823 36 A HN 0.326 nan 8.150 nan 0.000 0.442 37 K N -1.004 119.370 120.400 -0.042 0.000 2.113 37 K HA -0.162 4.159 4.320 0.001 0.000 0.208 37 K C 1.696 178.232 176.600 -0.107 0.000 1.047 37 K CA 2.010 58.260 56.287 -0.061 0.000 0.928 37 K CB -0.233 32.230 32.500 -0.063 0.000 0.716 37 K HN 0.446 nan 8.250 nan 0.000 0.446 38 T N -0.836 113.597 114.554 -0.201 0.000 3.031 38 T HA 0.020 4.370 4.350 0.001 0.000 0.254 38 T C 0.395 174.841 174.700 -0.423 0.000 1.060 38 T CA 0.642 62.508 62.100 -0.390 0.000 1.135 38 T CB 0.024 68.497 68.868 -0.659 0.000 0.896 38 T HN 0.227 nan 8.240 nan 0.000 0.472 39 Y N 0.641 120.939 120.300 -0.002 0.000 2.557 39 Y HA 0.595 5.145 4.550 0.001 0.000 0.247 39 Y C 1.061 176.960 175.900 -0.002 0.000 1.164 39 Y CA -0.948 57.151 58.100 -0.002 0.000 1.218 39 Y CB 0.827 39.285 38.460 -0.003 0.000 1.210 39 Y HN 0.230 nan 8.280 nan 0.000 0.529 40 G N 0.000 108.863 108.800 0.105 0.000 5.446 40 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 40 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 40 G CA 0.000 45.142 45.100 0.070 0.000 0.502 40 G HN 0.000 nan 8.290 nan 0.000 0.925