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 2ktc_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSVGcAEcPM HcKGKMAKPT cENEVcKcNI GKKD 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 S N 5.063 120.765 115.700 0.003 0.000 2.519 2 S HA -0.092 4.378 4.470 0.003 0.002 0.320 2 S C 0.654 175.258 174.600 0.006 0.000 1.179 2 S CA -0.137 58.066 58.200 0.004 0.000 1.173 2 S CB -0.282 62.920 63.200 0.004 0.000 1.224 2 S HN 0.032 8.324 8.310 0.003 0.020 0.542 3 V N 6.043 125.961 119.914 0.007 0.000 2.575 3 V HA 0.053 4.178 4.120 0.009 0.000 0.242 3 V C 1.752 177.854 176.094 0.013 0.000 1.045 3 V CA 0.493 62.798 62.300 0.009 0.000 1.065 3 V CB -0.228 31.601 31.823 0.009 0.000 0.717 3 V HN -0.402 7.792 8.190 0.006 0.000 0.467 4 G N 2.185 110.992 108.800 0.011 0.000 2.547 4 G HA2 -0.481 3.661 3.960 0.018 0.000 0.221 4 G HA3 -0.481 3.483 3.960 0.007 0.000 0.221 4 G C 0.677 175.587 174.900 0.017 0.000 1.140 4 G CA 2.704 47.812 45.100 0.013 0.000 0.760 4 G HN 0.490 8.785 8.290 0.008 0.000 0.583 5 c N -0.837 117.770 118.600 0.012 0.000 2.421 5 c HA -0.246 4.332 4.570 0.014 0.000 0.296 5 c C 1.166 175.266 174.090 0.017 0.000 1.470 5 c CA 2.013 58.349 56.329 0.013 0.000 1.779 5 c CB -2.755 39.761 42.510 0.009 0.000 1.715 5 c HN 0.153 8.381 8.230 0.009 0.007 0.564 6 A N -0.021 122.810 122.820 0.018 0.000 1.901 6 A HA -0.045 4.285 4.320 0.016 0.000 0.210 6 A C 1.460 179.061 177.584 0.029 0.000 1.208 6 A CA 2.777 54.825 52.037 0.019 0.000 0.644 6 A CB 0.267 19.276 19.000 0.015 0.000 0.863 6 A HN 0.660 8.580 8.150 0.018 0.240 0.454 7 E N -0.310 119.913 120.200 0.038 0.000 2.072 7 E HA -0.248 4.135 4.350 0.056 0.000 0.190 7 E C 2.020 178.676 176.600 0.093 0.000 0.982 7 E CA 3.179 59.618 56.400 0.065 0.000 0.803 7 E CB -0.221 29.526 29.700 0.077 0.000 0.755 7 E HN -0.576 7.742 8.360 0.033 0.062 0.453 8 c N -0.493 118.146 118.600 0.065 0.000 2.336 8 c HA -0.300 4.307 4.570 0.061 0.000 0.275 8 c C -0.833 173.299 174.090 0.070 0.000 1.175 8 c CA 5.490 61.854 56.329 0.059 0.000 1.771 8 c CB -2.889 39.637 42.510 0.027 0.000 2.030 8 c HN 0.930 9.050 8.230 0.045 0.137 0.442 9 P HA -0.174 4.267 4.420 0.035 0.000 0.216 9 P C 1.813 179.138 177.300 0.041 0.000 1.153 9 P CA 2.155 65.277 63.100 0.037 0.000 0.848 9 P CB 0.117 31.830 31.700 0.023 0.000 0.787 10 M N -3.004 116.619 119.600 0.040 0.000 2.108 10 M HA -0.337 4.143 4.480 -0.000 0.000 0.261 10 M C 1.438 177.746 176.300 0.013 0.000 1.066 10 M CA 2.951 58.260 55.300 0.015 0.000 1.107 10 M CB -0.247 32.357 32.600 0.007 0.000 1.356 10 M HN -0.811 7.442 8.290 0.042 0.062 0.406 11 H N -3.019 116.051 119.070 -0.000 0.000 2.669 11 H HA 0.120 4.676 4.556 -0.000 0.000 0.297 11 H C -0.913 174.415 175.328 -0.000 0.000 1.071 11 H CA -0.226 55.822 56.048 -0.000 0.000 1.182 11 H CB -0.759 29.003 29.762 -0.000 0.000 1.343 11 H HN 0.510 8.682 8.280 0.166 0.207 0.582 12 c N -0.866 117.802 118.600 0.114 0.000 2.370 12 c HA 0.273 4.897 4.570 0.091 0.000 0.354 12 c C -1.160 172.963 174.090 0.055 0.000 1.218 12 c CA -0.675 55.701 56.329 0.078 0.000 2.154 12 c CB 1.180 43.718 42.510 0.046 0.000 2.391 12 c HN -0.402 7.659 8.230 0.071 0.212 0.540 13 K N 4.061 124.491 120.400 0.050 0.000 2.130 13 K HA 0.296 4.634 4.320 0.029 0.000 0.268 13 K C 0.510 177.122 176.600 0.020 0.000 0.983 13 K CA -1.952 54.356 56.287 0.034 0.000 0.893 13 K CB 0.894 33.416 32.500 0.037 0.000 1.066 13 K HN 0.359 8.640 8.250 0.051 0.000 0.450 14 G N 1.149 109.956 108.800 0.012 0.000 2.349 14 G HA2 -0.304 3.660 3.960 0.007 0.000 0.232 14 G HA3 -0.304 3.659 3.960 0.005 0.000 0.232 14 G C 0.022 174.927 174.900 0.009 0.000 1.240 14 G CA 0.842 45.947 45.100 0.008 0.000 0.870 14 G HN 0.245 8.542 8.290 0.011 0.000 0.528 15 K N 1.497 121.902 120.400 0.007 0.000 3.576 15 K HA -0.356 3.967 4.320 0.005 0.000 0.266 15 K C -1.334 175.271 176.600 0.007 0.000 0.969 15 K CA 1.152 57.443 56.287 0.006 0.000 1.137 15 K CB -0.364 32.139 32.500 0.006 0.000 1.294 15 K HN 0.269 8.522 8.250 0.006 0.000 0.536 16 M N 0.890 120.496 119.600 0.010 0.000 2.073 16 M HA 0.068 4.553 4.480 0.008 0.000 0.261 16 M C -2.800 173.508 176.300 0.013 0.000 0.928 16 M CA 0.170 55.476 55.300 0.010 0.000 1.006 16 M CB 1.688 34.294 32.600 0.011 0.000 1.893 16 M HN -0.464 7.723 8.290 0.011 0.109 0.440 17 A N 1.599 124.426 122.820 0.011 0.000 2.414 17 A HA 0.443 4.773 4.320 0.017 0.000 0.286 17 A C -1.282 176.308 177.584 0.011 0.000 1.073 17 A CA -0.844 51.202 52.037 0.013 0.000 0.727 17 A CB 2.130 21.137 19.000 0.012 0.000 1.215 17 A HN 0.048 8.204 8.150 0.009 0.000 0.430 18 K N 2.351 122.758 120.400 0.012 0.000 2.635 18 K HA 0.510 4.835 4.320 0.009 0.000 0.266 18 K C -3.008 173.598 176.600 0.010 0.000 1.033 18 K CA -2.649 53.644 56.287 0.010 0.000 0.919 18 K CB 2.340 34.845 32.500 0.007 0.000 1.289 18 K HN 0.043 8.302 8.250 0.015 0.000 0.463 19 P HA 0.178 4.606 4.420 0.013 0.000 0.276 19 P C -1.206 176.098 177.300 0.007 0.000 1.243 19 P CA -0.059 63.048 63.100 0.011 0.000 0.768 19 P CB 0.171 31.877 31.700 0.011 0.000 0.856 20 T N 0.917 115.474 114.554 0.006 0.000 2.847 20 T HA 0.637 5.161 4.350 0.004 -0.171 0.291 20 T C -0.837 173.865 174.700 0.003 0.000 0.998 20 T CA -2.172 59.931 62.100 0.004 0.000 0.967 20 T CB 1.599 70.468 68.868 0.002 0.000 0.954 20 T HN 0.697 8.941 8.240 0.007 0.000 0.441 21 c N 5.864 124.465 118.600 0.002 0.000 2.382 21 c HA 0.914 5.670 4.570 0.001 -0.186 0.327 21 c C -0.929 173.161 174.090 0.000 0.000 1.250 21 c CA -2.184 54.147 56.329 0.002 0.000 1.707 21 c CB 2.202 44.714 42.510 0.003 0.000 2.272 21 c HN 1.497 10.415 8.230 0.003 -0.686 0.506 22 E N 2.979 123.179 120.200 -0.000 0.000 2.302 22 E HA 0.245 4.594 4.350 -0.001 0.000 0.263 22 E C -1.328 175.271 176.600 -0.001 0.000 0.897 22 E CA -1.100 55.300 56.400 -0.001 0.000 0.809 22 E CB 1.093 30.792 29.700 -0.002 0.000 1.270 22 E HN 1.430 9.654 8.360 -0.001 0.136 0.410 23 N N 4.481 123.180 118.700 -0.001 0.000 2.699 23 N HA -0.447 4.293 4.740 -0.000 0.000 0.256 23 N C -0.302 175.208 175.510 -0.001 0.000 0.993 23 N CA 1.572 54.622 53.050 -0.001 0.000 0.759 23 N CB -1.610 36.876 38.487 -0.001 0.000 0.906 23 N HN 0.738 9.117 8.380 -0.000 0.000 0.541 24 E N -10.462 109.737 120.200 -0.000 0.000 4.129 24 E HA -0.508 3.842 4.350 0.001 0.000 0.354 24 E C -1.230 175.369 176.600 -0.001 0.000 0.673 24 E CA 1.599 57.999 56.400 0.000 0.000 1.347 24 E CB -0.885 28.815 29.700 -0.000 0.000 1.722 24 E HN 0.477 8.837 8.360 0.000 0.000 0.410 25 V N 0.499 120.412 119.914 -0.002 0.000 2.481 25 V HA 0.171 4.289 4.120 -0.004 0.000 0.286 25 V C -1.373 174.719 176.094 -0.003 0.000 1.042 25 V CA -1.337 60.961 62.300 -0.004 0.000 0.928 25 V CB 1.284 33.104 31.823 -0.005 0.000 0.986 25 V HN 0.367 8.318 8.190 -0.002 0.238 0.462 26 c N 4.153 122.750 118.600 -0.004 0.000 2.707 26 c HA 1.124 6.016 4.570 -0.000 -0.322 0.313 26 c C -1.069 173.018 174.090 -0.006 0.000 1.209 26 c CA -3.624 52.704 56.329 -0.002 0.000 1.635 26 c CB 3.947 46.459 42.510 0.003 0.000 2.206 26 c HN 0.353 8.579 8.230 -0.006 0.000 0.485 27 K N -0.497 119.902 120.400 -0.003 0.000 2.579 27 K HA 0.303 4.617 4.320 -0.010 0.000 0.284 27 K C -1.332 175.269 176.600 0.002 0.000 0.990 27 K CA -1.228 55.056 56.287 -0.005 0.000 0.880 27 K CB 3.902 36.397 32.500 -0.008 0.000 1.488 27 K HN 0.861 8.996 8.250 0.001 0.116 0.425 28 c N 3.117 121.719 118.600 0.004 0.000 2.146 28 c HA 0.788 5.626 4.570 0.012 -0.261 0.338 28 c C -0.805 173.289 174.090 0.007 0.000 1.074 28 c CA -0.843 55.492 56.329 0.011 0.000 1.527 28 c CB -1.843 40.679 42.510 0.021 0.000 1.915 28 c HN 0.616 8.845 8.230 -0.001 0.000 0.453 29 N N 5.874 124.577 118.700 0.005 0.000 2.235 29 N HA 0.275 5.017 4.740 0.004 0.000 0.293 29 N C -1.499 174.013 175.510 0.004 0.000 1.083 29 N CA -1.102 51.950 53.050 0.003 0.000 0.801 29 N CB 4.463 42.951 38.487 0.001 0.000 1.559 29 N HN -0.218 8.165 8.380 0.005 0.000 0.472 30 I N -0.070 120.502 120.570 0.004 0.000 2.692 30 I HA -0.207 3.966 4.170 0.004 0.000 0.284 30 I C 1.354 177.473 176.117 0.002 0.000 1.159 30 I CA 1.063 62.365 61.300 0.003 0.000 1.423 30 I CB -1.521 36.481 38.000 0.003 0.000 1.380 30 I HN 0.331 8.543 8.210 0.003 0.000 0.580 31 G N 5.965 114.766 108.800 0.002 0.000 2.278 31 G HA2 -0.271 3.690 3.960 0.002 0.000 0.210 31 G HA3 -0.271 3.690 3.960 0.001 0.000 0.210 31 G C -1.557 173.345 174.900 0.002 0.000 1.000 31 G CA -0.329 44.772 45.100 0.002 0.000 0.635 31 G HN 0.522 8.814 8.290 0.003 0.000 0.495 32 K N 1.458 121.860 120.400 0.002 0.000 2.482 32 K HA 0.209 4.530 4.320 0.002 0.000 0.251 32 K C -1.698 174.904 176.600 0.003 0.000 0.936 32 K CA -0.557 55.732 56.287 0.002 0.000 0.791 32 K CB 1.757 34.258 32.500 0.002 0.000 1.213 32 K HN -0.620 7.552 8.250 0.003 0.079 0.428 33 K N 6.903 127.305 120.400 0.003 0.000 2.592 33 K HA 0.151 4.567 4.320 0.005 -0.093 0.212 33 K C -1.433 175.170 176.600 0.004 0.000 1.013 33 K CA -0.548 55.741 56.287 0.004 0.000 1.034 33 K CB -0.240 32.262 32.500 0.004 0.000 1.292 33 K HN 0.305 8.557 8.250 0.003 0.000 0.521 34 D N 0.000 120.403 120.400 0.004 0.000 6.856 34 D HA 0.000 4.642 4.640 0.003 0.000 0.175 34 D CA 0.000 54.002 54.000 0.004 0.000 0.868 34 D CB 0.000 40.802 40.800 0.004 0.000 0.688 34 D HN 0.000 8.250 8.370 0.005 0.123 0.683