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 1lem_1_B DATA FIRST_RESID 1 DATA SEQUENCE VTSYTLNEVV PLKDVVPEWV RIGFSATTGA EFAAQEVHSW SFNSQLG 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 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 1 V C 0.000 176.091 176.094 -0.006 0.000 1.182 1 V CA 0.000 62.304 62.300 0.007 0.000 1.235 1 V CB 0.000 31.827 31.823 0.007 0.000 1.184 2 T N 5.691 120.252 114.554 0.012 0.000 2.864 2 T HA 0.651 5.000 4.350 -0.002 0.000 0.310 2 T C -0.166 174.540 174.700 0.010 0.000 1.040 2 T CA 0.076 62.163 62.100 -0.021 0.000 0.977 2 T CB 1.045 69.933 68.868 0.032 0.000 0.976 2 T HN 1.209 9.449 8.240 -0.000 0.000 0.459 3 S N 2.531 118.183 115.700 -0.081 0.000 2.593 3 S HA 0.810 5.279 4.470 -0.002 0.000 0.297 3 S C -1.304 173.244 174.600 -0.086 0.000 1.112 3 S CA -0.899 57.310 58.200 0.015 0.000 1.043 3 S CB 1.064 64.273 63.200 0.014 0.000 1.054 3 S HN 0.534 8.844 8.310 -0.000 0.000 0.516 4 Y N -0.236 120.066 120.300 0.004 0.000 2.406 4 Y HA 0.586 5.135 4.550 -0.001 0.000 0.340 4 Y C 0.170 176.074 175.900 0.007 0.000 0.975 4 Y CA -0.684 57.419 58.100 0.004 0.000 1.056 4 Y CB 2.507 40.969 38.460 0.003 0.000 1.210 4 Y HN 0.711 8.991 8.280 -0.000 0.000 0.448 5 T N 4.534 119.165 114.554 0.127 0.000 2.861 5 T HA 0.629 4.978 4.350 -0.002 0.000 0.287 5 T C -1.604 173.140 174.700 0.073 0.000 1.003 5 T CA -0.571 61.580 62.100 0.084 0.000 0.977 5 T CB 1.546 70.444 68.868 0.050 0.000 0.996 5 T HN 0.407 8.647 8.240 -0.000 0.000 0.448 6 L N 3.577 124.836 121.223 0.059 0.000 2.370 6 L HA 0.773 5.112 4.340 -0.002 0.000 0.266 6 L C -1.190 175.702 176.870 0.036 0.000 1.002 6 L CA -0.507 54.361 54.840 0.046 0.000 0.818 6 L CB 1.773 43.858 42.059 0.044 0.000 1.325 6 L HN 0.867 9.097 8.230 -0.000 0.000 0.418 7 N N 2.098 120.815 118.700 0.029 0.000 2.591 7 N HA 0.616 5.356 4.740 -0.002 0.000 0.263 7 N C -1.593 173.929 175.510 0.020 0.000 1.308 7 N CA -0.696 52.368 53.050 0.024 0.000 0.837 7 N CB 2.657 41.157 38.487 0.022 0.000 1.548 7 N HN 0.532 8.912 8.380 -0.000 0.000 0.493 8 E N -0.110 120.101 120.200 0.018 0.000 2.437 8 E HA 0.415 4.764 4.350 -0.002 0.000 0.280 8 E C -2.043 174.565 176.600 0.013 0.000 1.044 8 E CA -0.665 55.744 56.400 0.015 0.000 0.826 8 E CB 2.253 31.963 29.700 0.016 0.000 1.358 8 E HN 0.354 8.714 8.360 -0.000 0.000 0.459 9 V N 2.294 122.215 119.914 0.011 0.000 2.364 9 V HA 0.479 4.598 4.120 -0.002 0.000 0.272 9 V C -0.541 175.559 176.094 0.009 0.000 1.036 9 V CA -0.482 61.824 62.300 0.009 0.000 0.880 9 V CB 1.157 32.984 31.823 0.007 0.000 0.991 9 V HN 0.507 8.697 8.190 -0.000 0.000 0.460 10 V N 7.466 127.386 119.914 0.010 0.000 2.555 10 V HA 0.537 4.656 4.120 -0.002 0.000 0.302 10 V C -2.031 174.067 176.094 0.007 0.000 1.038 10 V CA -1.355 60.951 62.300 0.010 0.000 0.887 10 V CB 2.309 34.140 31.823 0.014 0.000 0.991 10 V HN 0.850 9.040 8.190 -0.000 0.000 0.434 11 P HA 0.305 4.725 4.420 -0.000 0.000 0.220 11 P C 0.447 177.748 177.300 0.002 0.000 1.828 11 P CA -0.389 62.713 63.100 0.003 0.000 1.159 11 P CB 1.428 33.130 31.700 0.003 0.000 1.758 12 L N 2.686 123.910 121.223 0.002 0.000 2.043 12 L HA -0.170 4.169 4.340 -0.002 0.000 0.212 12 L C 2.352 179.219 176.870 -0.004 0.000 1.075 12 L CA 1.825 56.666 54.840 0.001 0.000 0.752 12 L CB -0.914 41.145 42.059 0.001 0.000 0.891 12 L HN 0.289 8.519 8.230 -0.000 0.000 0.432 13 K N -0.741 119.654 120.400 -0.009 0.000 2.211 13 K HA -0.189 4.130 4.320 -0.002 0.000 0.204 13 K C 0.960 177.557 176.600 -0.005 0.000 1.047 13 K CA 1.613 57.893 56.287 -0.012 0.000 0.935 13 K CB 0.064 32.556 32.500 -0.013 0.000 0.728 13 K HN 0.402 8.652 8.250 -0.000 0.000 0.452 14 D N -0.777 119.622 120.400 -0.001 0.000 2.389 14 D HA -0.017 4.622 4.640 -0.002 0.000 0.206 14 D C 1.554 177.857 176.300 0.006 0.000 1.055 14 D CA 0.298 54.300 54.000 0.003 0.000 0.856 14 D CB 0.580 41.382 40.800 0.003 0.000 0.957 14 D HN 0.005 8.375 8.370 -0.000 0.000 0.509 15 V N 0.465 120.383 119.914 0.006 0.000 2.685 15 V HA 0.038 4.157 4.120 -0.002 0.000 0.244 15 V C 1.064 177.165 176.094 0.012 0.000 1.054 15 V CA 0.454 62.759 62.300 0.009 0.000 1.076 15 V CB 0.375 32.203 31.823 0.010 0.000 0.725 15 V HN 0.043 8.233 8.190 -0.000 0.000 0.467 16 V N -2.096 117.824 119.914 0.010 0.000 2.815 16 V HA 0.688 4.808 4.120 -0.002 0.000 0.314 16 V C -2.710 173.392 176.094 0.014 0.000 1.064 16 V CA -2.527 59.782 62.300 0.014 0.000 0.952 16 V CB 0.928 32.759 31.823 0.013 0.000 1.020 16 V HN 0.150 8.340 8.190 -0.000 0.000 0.439 17 P HA 0.318 4.738 4.420 -0.000 0.000 0.272 17 P C 0.469 177.784 177.300 0.025 0.000 1.240 17 P CA -0.289 62.837 63.100 0.044 0.000 0.791 17 P CB 0.567 32.312 31.700 0.075 0.000 0.978 18 E N -0.610 119.605 120.200 0.024 0.000 2.209 18 E HA -0.138 4.211 4.350 -0.002 0.000 0.196 18 E C -0.269 176.162 176.600 -0.281 0.000 0.993 18 E CA 1.246 57.587 56.400 -0.099 0.000 0.819 18 E CB -0.134 29.523 29.700 -0.073 0.000 0.745 18 E HN 0.456 8.816 8.360 -0.000 0.000 0.477 19 W N 0.380 121.685 121.300 0.008 0.000 2.532 19 W HA 0.419 5.079 4.660 0.000 0.000 0.321 19 W C -0.728 175.792 176.519 0.001 0.000 1.037 19 W CA -0.882 56.465 57.345 0.005 0.000 1.220 19 W CB 1.471 30.931 29.460 0.001 0.000 1.361 19 W HN -0.273 7.907 8.180 -0.000 0.000 0.468 20 V N 0.674 120.703 119.914 0.191 0.000 3.078 20 V HA 0.658 4.777 4.120 -0.002 0.000 0.311 20 V C -0.438 175.707 176.094 0.086 0.000 1.138 20 V CA -1.774 60.588 62.300 0.104 0.000 1.007 20 V CB 1.934 33.782 31.823 0.042 0.000 1.045 20 V HN 0.565 8.755 8.190 -0.000 0.000 0.432 21 R N 1.509 122.036 120.500 0.045 0.000 2.596 21 R HA 0.795 5.134 4.340 -0.002 0.000 0.267 21 R C -0.546 175.735 176.300 -0.031 0.000 1.026 21 R CA -0.623 55.482 56.100 0.008 0.000 1.087 21 R CB 1.923 32.230 30.300 0.012 0.000 1.132 21 R HN 0.941 9.211 8.270 -0.000 0.000 0.531 22 I N -2.607 117.917 120.570 -0.076 0.000 2.957 22 I HA 0.916 5.085 4.170 -0.002 0.000 0.310 22 I C -0.025 176.073 176.117 -0.031 0.000 1.063 22 I CA -0.764 60.482 61.300 -0.090 0.000 1.033 22 I CB 2.469 40.340 38.000 -0.215 0.000 1.230 22 I HN 0.710 8.920 8.210 -0.000 0.000 0.447 23 G N 1.798 110.514 108.800 -0.140 0.000 2.325 23 G HA2 0.492 4.451 3.960 -0.002 0.000 0.295 23 G HA3 0.492 4.451 3.960 -0.002 0.000 0.295 23 G C -2.217 172.420 174.900 -0.439 0.000 1.274 23 G CA -0.686 44.247 45.100 -0.278 0.000 0.857 23 G HN 0.510 8.800 8.290 -0.000 0.000 0.499 24 F N 0.134 119.951 119.950 -0.221 0.000 2.565 24 F HA 0.848 5.374 4.527 -0.002 0.000 0.313 24 F C 0.435 176.161 175.800 -0.123 0.000 1.091 24 F CA -0.911 56.954 58.000 -0.225 0.000 0.915 24 F CB 2.621 41.413 39.000 -0.346 0.000 1.208 24 F HN 0.453 8.753 8.300 -0.000 0.000 0.453 25 S N 1.084 116.840 115.700 0.094 0.000 2.548 25 S HA 0.956 5.425 4.470 -0.002 0.000 0.286 25 S C -1.211 173.391 174.600 0.003 0.000 1.098 25 S CA -0.383 57.837 58.200 0.035 0.000 0.930 25 S CB 1.581 64.796 63.200 0.025 0.000 1.070 25 S HN 0.926 9.236 8.310 -0.000 0.000 0.480 26 A N 1.905 124.722 122.820 -0.006 0.000 2.606 26 A HA 0.910 5.229 4.320 -0.002 0.000 0.293 26 A C -0.755 176.827 177.584 -0.003 0.000 1.082 26 A CA -0.711 51.317 52.037 -0.015 0.000 0.685 26 A CB 1.542 20.521 19.000 -0.034 0.000 1.284 26 A HN 0.971 9.121 8.150 -0.000 0.000 0.408 27 T N -1.315 113.240 114.554 0.002 0.000 2.853 27 T HA 0.842 5.191 4.350 -0.002 0.000 0.311 27 T C -0.358 174.358 174.700 0.026 0.000 1.307 27 T CA -0.054 62.054 62.100 0.013 0.000 1.019 27 T CB 1.403 70.277 68.868 0.010 0.000 1.264 27 T HN 1.874 10.114 8.240 -0.000 0.000 0.497 28 T N -1.656 112.924 114.554 0.043 0.000 2.887 28 T HA 0.927 5.276 4.350 -0.002 0.000 0.292 28 T C 0.334 175.069 174.700 0.058 0.000 1.087 28 T CA -0.160 61.984 62.100 0.073 0.000 1.009 28 T CB 1.748 70.706 68.868 0.150 0.000 1.203 28 T HN 1.233 9.473 8.240 -0.000 0.000 0.518 29 G N -0.342 108.489 108.800 0.051 0.000 3.418 29 G HA2 0.591 4.550 3.960 -0.002 0.000 0.179 29 G HA3 0.591 4.550 3.960 -0.002 0.000 0.179 29 G C 1.169 176.081 174.900 0.020 0.000 1.212 29 G CA 0.167 45.284 45.100 0.029 0.000 0.935 29 G HN 1.023 9.313 8.290 -0.000 0.000 0.716 30 A N -0.127 122.673 122.820 -0.032 0.000 1.865 30 A HA 0.164 4.483 4.320 -0.002 0.000 0.217 30 A C 1.277 178.737 177.584 -0.207 0.000 1.191 30 A CA 1.872 53.865 52.037 -0.073 0.000 0.623 30 A CB -0.599 18.356 19.000 -0.076 0.000 0.826 30 A HN 0.517 8.667 8.150 -0.000 0.000 0.444 31 E N -2.018 118.032 120.200 -0.250 0.000 2.359 31 E HA 0.552 4.901 4.350 -0.002 0.000 0.255 31 E C -0.583 175.759 176.600 -0.431 0.000 1.191 31 E CA -0.299 55.803 56.400 -0.496 0.000 0.952 31 E CB 0.710 30.232 29.700 -0.296 0.000 1.152 31 E HN 0.455 8.815 8.360 -0.000 0.000 0.496 32 F N -1.634 118.307 119.950 -0.015 0.000 3.052 32 F HA 0.839 5.365 4.527 -0.002 0.000 0.323 32 F C -1.235 174.552 175.800 -0.021 0.000 1.178 32 F CA -1.208 56.781 58.000 -0.018 0.000 0.892 32 F CB 0.533 39.524 39.000 -0.015 0.000 1.416 32 F HN 0.511 8.811 8.300 -0.000 0.000 0.488 33 A N -0.080 122.945 122.820 0.342 0.000 2.544 33 A HA 0.860 5.179 4.320 -0.002 0.000 0.291 33 A C -2.021 175.597 177.584 0.057 0.000 1.055 33 A CA -0.495 51.642 52.037 0.166 0.000 0.651 33 A CB 0.576 19.627 19.000 0.085 0.000 1.296 33 A HN 2.136 10.287 8.150 -0.000 0.000 0.431 34 A N 0.302 123.130 122.820 0.013 0.000 2.276 34 A HA 0.696 5.015 4.320 -0.002 0.000 0.316 34 A C -0.449 177.119 177.584 -0.026 0.000 1.229 34 A CA -0.213 51.814 52.037 -0.017 0.000 0.851 34 A CB 0.426 19.411 19.000 -0.025 0.000 1.165 34 A HN 0.717 8.867 8.150 -0.000 0.000 0.513 35 Q N 1.235 121.011 119.800 -0.039 0.000 2.333 35 Q HA 0.570 4.909 4.340 -0.002 0.000 0.267 35 Q C -1.206 174.744 176.000 -0.083 0.000 1.012 35 Q CA -0.045 55.715 55.803 -0.072 0.000 0.824 35 Q CB 2.231 30.917 28.738 -0.086 0.000 1.290 35 Q HN 0.779 9.049 8.270 -0.000 0.000 0.449 36 E N 1.037 121.175 120.200 -0.103 0.000 2.290 36 E HA 0.439 4.789 4.350 -0.002 0.000 0.274 36 E C -1.284 175.266 176.600 -0.084 0.000 0.889 36 E CA -0.697 55.670 56.400 -0.054 0.000 0.760 36 E CB 2.180 31.927 29.700 0.078 0.000 1.206 36 E HN 0.226 8.586 8.360 -0.000 0.000 0.419 37 V N 2.710 122.568 119.914 -0.093 0.000 2.439 37 V HA 0.183 4.302 4.120 -0.002 0.000 0.282 37 V C 0.572 176.774 176.094 0.180 0.000 1.039 37 V CA -0.337 61.892 62.300 -0.118 0.000 0.913 37 V CB 0.979 32.578 31.823 -0.374 0.000 0.983 37 V HN 0.838 9.028 8.190 -0.000 0.000 0.460 38 H N 1.996 121.030 119.070 -0.060 0.000 2.654 38 H HA 0.242 4.797 4.556 -0.002 0.000 0.264 38 H C 0.604 175.963 175.328 0.053 0.000 0.954 38 H CA 0.509 56.556 56.048 -0.001 0.000 1.199 38 H CB 1.112 30.870 29.762 -0.007 0.000 1.446 38 H HN 0.739 9.019 8.280 -0.000 0.000 0.516 39 S N -0.670 115.153 115.700 0.205 0.000 2.565 39 S HA 0.307 4.776 4.470 -0.002 0.000 0.274 39 S C -2.187 172.635 174.600 0.370 0.000 1.144 39 S CA -1.037 57.304 58.200 0.235 0.000 0.849 39 S CB 2.473 65.782 63.200 0.183 0.000 1.103 39 S HN 0.265 8.575 8.310 -0.000 0.000 0.455 40 W N 2.284 123.682 121.300 0.164 0.000 3.439 40 W HA 0.716 5.374 4.660 -0.003 0.000 0.323 40 W C -1.306 175.306 176.519 0.156 0.000 1.174 40 W CA -0.224 57.251 57.345 0.216 0.000 1.224 40 W CB 1.692 31.328 29.460 0.293 0.000 1.348 40 W HN 1.407 9.587 8.180 -0.000 0.000 0.498 41 S N 5.393 121.251 115.700 0.264 0.000 2.564 41 S HA 0.878 5.348 4.470 -0.002 0.000 0.274 41 S C -1.937 172.707 174.600 0.073 0.000 1.124 41 S CA -0.503 57.721 58.200 0.039 0.000 0.869 41 S CB 2.274 65.527 63.200 0.088 0.000 1.105 41 S HN 0.622 8.932 8.310 -0.000 0.000 0.472 42 F N 2.111 121.945 119.950 -0.195 0.000 2.619 42 F HA 0.761 5.287 4.527 -0.001 0.000 0.308 42 F C -1.348 174.389 175.800 -0.105 0.000 1.097 42 F CA -0.372 57.537 58.000 -0.151 0.000 0.953 42 F CB 2.056 40.885 39.000 -0.286 0.000 1.287 42 F HN 0.916 9.216 8.300 -0.000 0.000 0.446 43 N N 2.268 120.475 118.700 -0.822 0.000 2.369 43 N HA 0.647 5.386 4.740 -0.002 0.000 0.287 43 N C -2.085 172.938 175.510 -0.812 0.000 1.067 43 N CA -0.281 52.420 53.050 -0.581 0.000 0.888 43 N CB 2.180 40.497 38.487 -0.283 0.000 1.616 43 N HN 0.680 9.060 8.380 -0.000 0.000 0.482 44 S N 1.650 117.053 115.700 -0.496 0.000 2.595 44 S HA 0.727 5.196 4.470 -0.002 0.000 0.281 44 S C -1.343 173.171 174.600 -0.142 0.000 1.117 44 S CA -0.903 57.116 58.200 -0.301 0.000 0.873 44 S CB 1.927 65.023 63.200 -0.173 0.000 1.108 44 S HN 0.576 8.886 8.310 -0.000 0.000 0.477 45 Q N 0.750 120.486 119.800 -0.106 0.000 2.275 45 Q HA 0.657 4.996 4.340 -0.002 0.000 0.266 45 Q C -1.631 174.331 176.000 -0.064 0.000 1.002 45 Q CA -0.468 55.291 55.803 -0.073 0.000 0.761 45 Q CB 2.118 30.814 28.738 -0.070 0.000 1.255 45 Q HN 0.652 8.922 8.270 -0.000 0.000 0.446 46 L N 1.643 122.831 121.223 -0.059 0.000 2.341 46 L HA 0.937 5.276 4.340 -0.002 0.000 0.278 46 L C 0.120 176.960 176.870 -0.050 0.000 1.005 46 L CA 0.727 55.528 54.840 -0.065 0.000 0.818 46 L CB 1.402 43.405 42.059 -0.093 0.000 1.259 46 L HN 0.726 8.956 8.230 -0.000 0.000 0.418 47 G N 0.000 108.773 108.800 -0.045 0.000 0.000 47 G HA2 0.000 3.959 3.960 -0.002 0.000 0.000 47 G HA3 0.000 3.959 3.960 -0.002 0.000 0.000 47 G CA 0.000 45.080 45.100 -0.033 0.000 0.000 47 G HN 0.000 8.290 8.290 -0.000 0.000 0.000