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 2k9b_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLWSKIKAAG KEAAKAAAKA AGKAALNAVS EAV 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 3.967 3.960 0.012 0.000 0.244 1 G C 0.000 174.918 174.900 0.031 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 L N 0.567 121.799 121.223 0.015 0.000 2.416 2 L HA -0.026 4.380 4.340 0.110 0.000 0.212 2 L C 0.717 177.732 176.870 0.242 0.000 1.200 2 L CA -0.828 54.068 54.840 0.093 0.000 0.841 2 L CB 0.619 42.702 42.059 0.040 0.000 1.299 2 L HN -0.202 8.006 8.230 -0.037 0.000 0.538 3 W N -2.876 118.424 121.300 -0.000 0.000 2.440 3 W HA -0.425 4.235 4.660 -0.000 0.000 0.307 3 W C -0.462 176.057 176.519 -0.000 0.000 1.765 3 W CA 0.797 58.142 57.345 -0.000 0.000 1.844 3 W CB -1.050 28.410 29.460 -0.000 0.000 0.921 3 W HN 0.264 8.779 8.180 0.558 0.000 0.464 4 S N 1.092 116.973 115.700 0.302 0.000 3.339 4 S HA -0.247 4.308 4.470 0.141 0.000 0.856 4 S C -1.004 173.649 174.600 0.089 0.000 1.139 4 S CA 0.943 59.233 58.200 0.151 0.000 1.044 4 S CB 0.065 63.328 63.200 0.106 0.000 0.721 4 S HN -0.131 8.433 8.310 0.424 0.000 0.267 5 K N -1.794 118.642 120.400 0.060 0.000 3.077 5 K HA -0.298 4.036 4.320 0.023 0.000 0.264 5 K C 0.043 176.642 176.600 -0.002 0.000 1.008 5 K CA 0.683 56.986 56.287 0.025 0.000 0.740 5 K CB -1.439 31.071 32.500 0.017 0.000 1.273 5 K HN 0.230 8.520 8.250 0.066 0.000 0.477 6 I N -0.499 120.071 120.570 -0.000 0.000 2.585 6 I HA -0.162 3.938 4.170 -0.117 0.000 0.254 6 I C 0.712 176.793 176.117 -0.059 0.000 1.129 6 I CA 2.347 63.603 61.300 -0.073 0.000 1.455 6 I CB 0.052 37.985 38.000 -0.111 0.000 1.111 6 I HN -0.010 8.220 8.210 0.043 0.005 0.433 7 K N 0.762 121.152 120.400 -0.017 0.000 2.025 7 K HA -0.168 4.138 4.320 -0.023 0.000 0.207 7 K C 1.555 178.144 176.600 -0.018 0.000 1.049 7 K CA 2.797 59.075 56.287 -0.014 0.000 0.933 7 K CB -1.015 31.489 32.500 0.007 0.000 0.714 7 K HN 0.180 8.435 8.250 0.008 0.000 0.438 8 A N -1.731 121.081 122.820 -0.013 0.000 1.968 8 A HA -0.085 4.228 4.320 -0.011 0.000 0.217 8 A C 1.861 179.431 177.584 -0.023 0.000 1.169 8 A CA 2.247 54.276 52.037 -0.013 0.000 0.638 8 A CB -1.019 17.978 19.000 -0.006 0.000 0.812 8 A HN 0.283 8.430 8.150 -0.006 0.000 0.446 9 A N -1.398 121.403 122.820 -0.033 0.000 1.832 9 A HA -0.186 4.113 4.320 -0.035 0.000 0.214 9 A C 2.164 179.716 177.584 -0.054 0.000 1.204 9 A CA 2.530 54.540 52.037 -0.044 0.000 0.606 9 A CB -0.503 18.461 19.000 -0.060 0.000 0.849 9 A HN -0.593 7.442 8.150 -0.033 0.096 0.445 10 G N -1.269 107.489 108.800 -0.071 0.000 2.586 10 G HA2 -0.497 3.414 3.960 -0.082 0.000 0.218 10 G HA3 -0.497 3.414 3.960 -0.082 0.000 0.218 10 G C 1.214 176.085 174.900 -0.049 0.000 1.216 10 G CA 2.005 47.062 45.100 -0.073 0.000 0.786 10 G HN 0.280 8.408 8.290 -0.080 0.115 0.583 11 K N 0.857 121.234 120.400 -0.038 0.000 2.127 11 K HA -0.377 3.928 4.320 -0.026 0.000 0.208 11 K C 2.584 179.169 176.600 -0.025 0.000 1.047 11 K CA 3.548 59.819 56.287 -0.027 0.000 0.927 11 K CB -0.033 32.456 32.500 -0.019 0.000 0.716 11 K HN -0.572 7.655 8.250 -0.038 0.000 0.450 12 E N -3.620 116.564 120.200 -0.027 0.000 2.299 12 E HA -0.160 4.179 4.350 -0.019 0.000 0.193 12 E C 0.968 177.552 176.600 -0.027 0.000 0.998 12 E CA 1.842 58.228 56.400 -0.023 0.000 0.851 12 E CB -0.156 29.531 29.700 -0.022 0.000 0.795 12 E HN -0.614 7.614 8.360 -0.030 0.115 0.492 13 A N -1.777 121.022 122.820 -0.035 0.000 2.081 13 A HA 0.038 4.338 4.320 -0.033 0.000 0.214 13 A C 1.626 179.190 177.584 -0.033 0.000 1.158 13 A CA 1.939 53.953 52.037 -0.038 0.000 0.724 13 A CB -0.584 18.385 19.000 -0.052 0.000 0.826 13 A HN 0.093 7.936 8.150 -0.040 0.284 0.463 14 A N -2.035 120.766 122.820 -0.032 0.000 2.195 14 A HA 0.077 4.381 4.320 -0.027 0.000 0.210 14 A C 0.870 178.441 177.584 -0.020 0.000 1.165 14 A CA 1.413 53.434 52.037 -0.027 0.000 0.806 14 A CB -0.118 18.866 19.000 -0.027 0.000 0.847 14 A HN 0.597 8.500 8.150 -0.033 0.227 0.482 15 K N -1.365 119.024 120.400 -0.019 0.000 2.218 15 K HA -0.377 3.935 4.320 -0.014 0.000 0.205 15 K C 1.333 177.924 176.600 -0.014 0.000 1.046 15 K CA 2.918 59.196 56.287 -0.015 0.000 0.933 15 K CB -0.693 31.799 32.500 -0.014 0.000 0.728 15 K HN -0.286 7.796 8.250 -0.022 0.156 0.454 16 A N -0.164 122.647 122.820 -0.015 0.000 1.841 16 A HA -0.300 4.013 4.320 -0.012 0.000 0.216 16 A C 1.793 179.369 177.584 -0.012 0.000 1.199 16 A CA 2.923 54.952 52.037 -0.014 0.000 0.621 16 A CB -1.296 17.695 19.000 -0.015 0.000 0.835 16 A HN -0.306 7.799 8.150 -0.018 0.035 0.445 17 A N -1.366 121.445 122.820 -0.014 0.000 1.884 17 A HA -0.389 3.924 4.320 -0.011 0.000 0.219 17 A C 1.997 179.575 177.584 -0.010 0.000 1.197 17 A CA 2.766 54.796 52.037 -0.012 0.000 0.637 17 A CB -0.907 18.085 19.000 -0.013 0.000 0.827 17 A HN -0.413 7.727 8.150 -0.016 0.000 0.450 18 A N -2.906 119.907 122.820 -0.011 0.000 1.935 18 A HA -0.487 3.828 4.320 -0.009 0.000 0.224 18 A C 2.260 179.839 177.584 -0.008 0.000 1.324 18 A CA 3.280 55.312 52.037 -0.009 0.000 0.686 18 A CB -0.739 18.255 19.000 -0.010 0.000 0.837 18 A HN -0.127 8.016 8.150 -0.012 0.000 0.481 19 K N -1.579 118.816 120.400 -0.008 0.000 1.992 19 K HA -0.183 4.133 4.320 -0.006 0.000 0.210 19 K C 2.102 178.698 176.600 -0.006 0.000 1.036 19 K CA 2.462 58.745 56.287 -0.007 0.000 0.946 19 K CB -0.141 32.355 32.500 -0.007 0.000 0.742 19 K HN -0.630 7.615 8.250 -0.009 0.000 0.442 20 A N -1.484 121.332 122.820 -0.007 0.000 2.204 20 A HA -0.233 4.084 4.320 -0.006 0.000 0.220 20 A C 2.165 179.745 177.584 -0.006 0.000 1.165 20 A CA 2.319 54.353 52.037 -0.007 0.000 0.671 20 A CB -1.187 17.808 19.000 -0.007 0.000 0.792 20 A HN -0.464 7.682 8.150 -0.008 0.000 0.473 21 A N -1.886 120.930 122.820 -0.007 0.000 1.831 21 A HA -0.148 4.168 4.320 -0.006 0.000 0.213 21 A C 2.038 179.619 177.584 -0.005 0.000 1.223 21 A CA 2.573 54.606 52.037 -0.006 0.000 0.604 21 A CB -0.477 18.519 19.000 -0.007 0.000 0.878 21 A HN 0.525 8.477 8.150 -0.007 0.193 0.450 22 G N -1.173 107.624 108.800 -0.005 0.000 2.529 22 G HA2 -0.497 3.461 3.960 -0.004 0.000 0.219 22 G HA3 -0.497 3.461 3.960 -0.004 0.000 0.219 22 G C 1.352 176.250 174.900 -0.004 0.000 1.177 22 G CA 2.110 47.208 45.100 -0.004 0.000 0.773 22 G HN -0.635 7.651 8.290 -0.005 0.000 0.573 23 K N 2.162 122.560 120.400 -0.004 0.000 1.990 23 K HA -0.402 3.916 4.320 -0.003 0.000 0.225 23 K C 2.131 178.728 176.600 -0.003 0.000 1.053 23 K CA 2.816 59.100 56.287 -0.004 0.000 0.982 23 K CB -0.315 32.183 32.500 -0.004 0.000 0.734 23 K HN -0.530 7.717 8.250 -0.004 0.000 0.448 24 A N -3.482 119.336 122.820 -0.004 0.000 2.186 24 A HA -0.150 4.168 4.320 -0.003 0.000 0.219 24 A C 1.842 179.424 177.584 -0.003 0.000 1.159 24 A CA 2.235 54.270 52.037 -0.003 0.000 0.680 24 A CB -0.775 18.223 19.000 -0.004 0.000 0.787 24 A HN -0.435 7.713 8.150 -0.004 0.000 0.467 25 A N -0.525 122.293 122.820 -0.003 0.000 1.874 25 A HA -0.147 4.171 4.320 -0.003 0.000 0.214 25 A C 1.840 179.423 177.584 -0.003 0.000 1.189 25 A CA 2.523 54.558 52.037 -0.003 0.000 0.615 25 A CB -0.514 18.484 19.000 -0.003 0.000 0.830 25 A HN -0.221 7.711 8.150 -0.004 0.216 0.443 26 L N -2.558 118.664 121.223 -0.003 0.000 2.191 26 L HA -0.464 3.875 4.340 -0.002 0.000 0.212 26 L C 1.998 178.866 176.870 -0.002 0.000 1.103 26 L CA 3.045 57.883 54.840 -0.002 0.000 0.769 26 L CB -0.670 41.388 42.059 -0.002 0.000 0.908 26 L HN 0.117 8.346 8.230 -0.003 0.000 0.438 27 N N -0.884 117.815 118.700 -0.002 0.000 2.069 27 N HA -0.453 4.286 4.740 -0.002 0.000 0.191 27 N C 1.268 176.777 175.510 -0.002 0.000 1.031 27 N CA 3.468 56.516 53.050 -0.002 0.000 0.852 27 N CB -0.422 38.064 38.487 -0.002 0.000 1.018 27 N HN -0.584 7.670 8.380 -0.002 0.125 0.423 28 A N 0.336 123.155 122.820 -0.002 0.000 1.829 28 A HA -0.250 4.069 4.320 -0.002 0.000 0.216 28 A C 2.166 179.749 177.584 -0.002 0.000 1.207 28 A CA 3.013 55.049 52.037 -0.002 0.000 0.622 28 A CB -0.819 18.180 19.000 -0.002 0.000 0.846 28 A HN -0.691 7.458 8.150 -0.002 0.000 0.447 29 V N -2.009 117.904 119.914 -0.002 0.000 2.363 29 V HA -0.582 3.537 4.120 -0.001 0.000 0.254 29 V C 2.367 178.460 176.094 -0.001 0.000 1.074 29 V CA 3.784 66.083 62.300 -0.001 0.000 1.069 29 V CB -1.339 30.483 31.823 -0.001 0.000 0.659 29 V HN -0.482 7.707 8.190 -0.002 0.000 0.455 30 S N -0.159 115.541 115.700 -0.001 0.000 2.356 30 S HA -0.285 4.184 4.470 -0.001 0.000 0.223 30 S C 1.840 176.439 174.600 -0.001 0.000 1.032 30 S CA 3.406 61.605 58.200 -0.001 0.000 1.005 30 S CB -0.148 63.051 63.200 -0.001 0.000 0.867 30 S HN -0.133 8.162 8.310 -0.002 0.014 0.449 31 E N 1.284 121.483 120.200 -0.001 0.000 2.077 31 E HA -0.194 4.155 4.350 -0.001 0.000 0.193 31 E C 1.603 178.202 176.600 -0.001 0.000 0.989 31 E CA 1.469 57.869 56.400 -0.001 0.000 0.800 31 E CB 0.104 29.803 29.700 -0.001 0.000 0.746 31 E HN -0.228 7.946 8.360 -0.001 0.186 0.452 32 A N -0.456 122.363 122.820 -0.001 0.000 1.848 32 A HA -0.237 4.082 4.320 -0.001 0.000 0.217 32 A C 0.710 178.294 177.584 -0.001 0.000 1.220 32 A CA 2.310 54.346 52.037 -0.001 0.000 0.645 32 A CB 0.117 19.116 19.000 -0.001 0.000 0.842 32 A HN -0.013 8.137 8.150 -0.001 0.000 0.451 33 V N 0.000 119.913 119.914 -0.001 0.000 2.409 33 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 33 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 33 V CB 0.000 31.823 31.823 -0.001 0.000 1.184 33 V HN 0.000 8.189 8.190 -0.001 0.000 0.556