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 1lgc_1_F DATA FIRST_RESID 2 DATA SEQUENCE TSYTLNEVVP LKEFVPEWVR IGFSATTGAE FAAHEVLSWY FNSELSV 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.602 174.700 -0.163 0.000 1.109 2 T CA 0.000 62.025 62.100 -0.124 0.000 1.349 2 T CB 0.000 68.853 68.868 -0.024 0.000 0.612 3 S N 1.143 116.704 115.700 -0.232 0.000 2.730 3 S HA 0.912 5.382 4.470 -0.000 0.000 0.284 3 S C -1.369 172.994 174.600 -0.395 0.000 1.153 3 S CA -0.317 57.794 58.200 -0.148 0.000 0.995 3 S CB 0.884 64.047 63.200 -0.061 0.000 1.058 3 S HN 0.455 nan 8.310 nan 0.000 0.552 4 Y N -0.321 119.988 120.300 0.014 0.000 2.424 4 Y HA 0.381 4.931 4.550 -0.000 0.000 0.323 4 Y C -0.327 175.583 175.900 0.017 0.000 1.174 4 Y CA -0.804 57.304 58.100 0.013 0.000 1.060 4 Y CB 1.919 40.387 38.460 0.013 0.000 1.314 4 Y HN 0.768 nan 8.280 nan 0.000 0.439 5 T N 1.495 116.140 114.554 0.152 0.000 2.928 5 T HA 0.720 5.070 4.350 -0.000 0.000 0.296 5 T C -1.438 173.310 174.700 0.079 0.000 1.000 5 T CA -0.666 61.493 62.100 0.098 0.000 0.989 5 T CB 1.285 70.190 68.868 0.062 0.000 1.005 5 T HN 0.627 nan 8.240 nan 0.000 0.442 6 L N 2.816 124.080 121.223 0.067 0.000 2.334 6 L HA 0.674 5.014 4.340 -0.000 0.000 0.276 6 L C -0.939 175.957 176.870 0.042 0.000 1.014 6 L CA -0.860 54.010 54.840 0.050 0.000 0.815 6 L CB 1.849 43.933 42.059 0.042 0.000 1.268 6 L HN 0.797 nan 8.230 nan 0.000 0.428 7 N N 2.177 120.898 118.700 0.036 0.000 2.262 7 N HA 0.663 5.403 4.740 -0.000 0.000 0.295 7 N C -1.587 173.941 175.510 0.030 0.000 1.161 7 N CA -0.730 52.340 53.050 0.032 0.000 0.767 7 N CB 2.092 40.596 38.487 0.029 0.000 1.499 7 N HN 0.372 nan 8.380 nan 0.000 0.476 8 E N -0.003 120.216 120.200 0.032 0.000 2.389 8 E HA 0.195 4.545 4.350 -0.000 0.000 0.281 8 E C -1.617 175.007 176.600 0.041 0.000 1.072 8 E CA -0.514 55.906 56.400 0.033 0.000 0.845 8 E CB 1.902 31.620 29.700 0.031 0.000 1.239 8 E HN 0.237 nan 8.360 nan 0.000 0.434 9 V N 2.157 122.099 119.914 0.046 0.000 2.299 9 V HA 0.232 4.352 4.120 -0.000 0.000 0.255 9 V C 0.013 176.161 176.094 0.090 0.000 1.100 9 V CA -0.522 61.811 62.300 0.055 0.000 0.938 9 V CB 0.519 32.368 31.823 0.045 0.000 1.139 9 V HN 0.329 nan 8.190 nan 0.000 0.490 10 V N 6.270 126.246 119.914 0.103 0.000 2.275 10 V HA 0.314 4.434 4.120 -0.000 0.000 0.272 10 V C -2.236 173.956 176.094 0.164 0.000 1.028 10 V CA -1.679 60.731 62.300 0.183 0.000 0.810 10 V CB 1.082 32.996 31.823 0.152 0.000 1.043 10 V HN 0.658 nan 8.190 nan 0.000 0.453 11 P HA 0.196 nan 4.420 nan 0.000 0.256 11 P C 0.995 178.230 177.300 -0.109 0.000 1.688 11 P CA -0.227 62.852 63.100 -0.034 0.000 1.162 11 P CB 0.610 32.232 31.700 -0.130 0.000 1.870 12 L N 2.493 123.729 121.223 0.021 0.000 2.034 12 L HA -0.273 4.067 4.340 -0.000 0.000 0.217 12 L C 2.346 179.174 176.870 -0.070 0.000 1.077 12 L CA 1.925 56.795 54.840 0.051 0.000 0.769 12 L CB -0.725 41.364 42.059 0.050 0.000 0.890 12 L HN 0.260 nan 8.230 nan 0.000 0.435 13 K N -0.793 119.537 120.400 -0.116 0.000 2.127 13 K HA -0.285 4.035 4.320 -0.000 0.000 0.208 13 K C 2.002 178.475 176.600 -0.211 0.000 1.047 13 K CA 1.879 58.085 56.287 -0.135 0.000 0.927 13 K CB -0.020 32.407 32.500 -0.122 0.000 0.716 13 K HN 0.210 nan 8.250 nan 0.000 0.450 14 E N -0.812 119.134 120.200 -0.423 0.000 2.285 14 E HA -0.062 4.288 4.350 -0.000 0.000 0.194 14 E C 1.016 177.275 176.600 -0.568 0.000 0.997 14 E CA 1.014 57.059 56.400 -0.590 0.000 0.845 14 E CB 0.131 29.319 29.700 -0.853 0.000 0.782 14 E HN 0.334 nan 8.360 nan 0.000 0.491 15 F N -1.604 118.346 119.950 -0.000 0.000 2.537 15 F HA 0.299 4.825 4.527 -0.000 0.000 0.277 15 F C 0.822 176.624 175.800 0.003 0.000 1.013 15 F CA -0.279 57.722 58.000 0.002 0.000 1.332 15 F CB -0.092 38.910 39.000 0.002 0.000 1.108 15 F HN -0.245 nan 8.300 nan 0.000 0.679 16 V N 3.203 123.217 119.914 0.167 0.000 2.612 16 V HA 0.410 4.530 4.120 -0.000 0.000 0.301 16 V C -1.739 174.382 176.094 0.045 0.000 1.046 16 V CA -2.129 60.231 62.300 0.100 0.000 0.946 16 V CB 1.666 33.547 31.823 0.097 0.000 1.003 16 V HN -0.075 nan 8.190 nan 0.000 0.459 17 P HA 0.178 nan 4.420 nan 0.000 0.275 17 P C 0.453 177.758 177.300 0.007 0.000 1.270 17 P CA -0.106 63.017 63.100 0.038 0.000 0.791 17 P CB 0.984 32.727 31.700 0.072 0.000 1.089 18 E N -0.466 119.729 120.200 -0.008 0.000 2.006 18 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 18 E C 0.088 176.563 176.600 -0.209 0.000 0.993 18 E CA 1.337 57.650 56.400 -0.145 0.000 0.808 18 E CB -0.224 29.368 29.700 -0.180 0.000 0.764 18 E HN 0.453 nan 8.360 nan 0.000 0.449 19 W N 2.048 123.352 121.300 0.007 0.000 2.387 19 W HA 0.249 4.909 4.660 -0.000 0.000 0.310 19 W C 0.059 176.579 176.519 0.002 0.000 1.181 19 W CA -0.703 56.645 57.345 0.004 0.000 1.333 19 W CB 0.604 30.064 29.460 0.000 0.000 1.286 19 W HN -0.087 nan 8.180 nan 0.000 0.455 20 V N 1.459 121.482 119.914 0.181 0.000 3.229 20 V HA 0.724 4.844 4.120 -0.000 0.000 0.310 20 V C -0.715 175.432 176.094 0.088 0.000 1.206 20 V CA -1.765 60.599 62.300 0.107 0.000 1.051 20 V CB 2.017 33.873 31.823 0.055 0.000 1.183 20 V HN 0.469 nan 8.190 nan 0.000 0.466 21 R N 0.965 121.486 120.500 0.035 0.000 2.621 21 R HA 0.721 5.061 4.340 -0.000 0.000 0.284 21 R C -1.242 175.032 176.300 -0.042 0.000 0.998 21 R CA -0.684 55.416 56.100 -0.001 0.000 0.895 21 R CB 1.852 32.156 30.300 0.008 0.000 1.195 21 R HN 1.017 nan 8.270 nan 0.000 0.450 22 I N 0.331 120.848 120.570 -0.090 0.000 2.797 22 I HA 0.941 5.111 4.170 -0.000 0.000 0.307 22 I C -0.316 175.728 176.117 -0.121 0.000 1.033 22 I CA -0.583 60.644 61.300 -0.122 0.000 1.071 22 I CB 1.495 39.372 38.000 -0.205 0.000 1.255 22 I HN 0.770 nan 8.210 nan 0.000 0.445 23 G N 2.997 111.597 108.800 -0.333 0.000 2.348 23 G HA2 0.510 4.470 3.960 -0.000 0.000 0.296 23 G HA3 0.510 4.470 3.960 -0.000 0.000 0.296 23 G C -2.023 172.365 174.900 -0.853 0.000 1.258 23 G CA -0.663 44.041 45.100 -0.659 0.000 0.868 23 G HN 0.556 nan 8.290 nan 0.000 0.488 24 F N 0.425 120.172 119.950 -0.338 0.000 2.639 24 F HA 0.886 5.413 4.527 -0.000 0.000 0.339 24 F C 0.686 176.381 175.800 -0.175 0.000 1.071 24 F CA -0.282 57.550 58.000 -0.280 0.000 0.994 24 F CB 2.344 41.147 39.000 -0.330 0.000 1.341 24 F HN 0.802 nan 8.300 nan 0.000 0.498 25 S N 0.026 115.768 115.700 0.069 0.000 2.565 25 S HA 0.904 5.374 4.470 -0.000 0.000 0.274 25 S C -1.520 173.020 174.600 -0.099 0.000 1.144 25 S CA -0.585 57.603 58.200 -0.020 0.000 0.849 25 S CB 1.408 64.587 63.200 -0.036 0.000 1.103 25 S HN 1.412 nan 8.310 nan 0.000 0.455 26 A N 1.136 123.869 122.820 -0.145 0.000 2.594 26 A HA 1.006 5.326 4.320 -0.000 0.000 0.295 26 A C -0.318 177.142 177.584 -0.207 0.000 1.071 26 A CA -0.315 51.524 52.037 -0.331 0.000 0.685 26 A CB 1.408 20.137 19.000 -0.451 0.000 1.285 26 A HN 2.174 nan 8.150 nan 0.000 0.405 27 T N -1.666 112.752 114.554 -0.226 0.000 2.792 27 T HA 0.887 5.237 4.350 -0.000 0.000 0.303 27 T C -0.167 174.554 174.700 0.036 0.000 1.310 27 T CA 0.069 62.136 62.100 -0.054 0.000 1.007 27 T CB 1.395 70.237 68.868 -0.044 0.000 1.335 27 T HN 2.005 nan 8.240 nan 0.000 0.504 28 T N -2.426 112.176 114.554 0.080 0.000 2.654 28 T HA 0.962 5.312 4.350 -0.000 0.000 0.289 28 T C 0.367 175.118 174.700 0.085 0.000 1.062 28 T CA -0.124 62.052 62.100 0.127 0.000 1.041 28 T CB 1.393 70.381 68.868 0.200 0.000 1.417 28 T HN 1.601 nan 8.240 nan 0.000 0.510 29 G N -0.580 108.281 108.800 0.102 0.000 2.818 29 G HA2 0.535 4.495 3.960 -0.000 0.000 0.109 29 G HA3 0.535 4.495 3.960 -0.000 0.000 0.109 29 G C 1.118 176.075 174.900 0.095 0.000 1.206 29 G CA 0.335 45.478 45.100 0.073 0.000 1.243 29 G HN 1.173 nan 8.290 nan 0.000 0.609 30 A N -0.263 122.602 122.820 0.075 0.000 1.986 30 A HA 0.177 4.497 4.320 -0.000 0.000 0.220 30 A C 1.011 178.678 177.584 0.138 0.000 1.171 30 A CA 2.047 54.133 52.037 0.082 0.000 0.640 30 A CB -0.451 18.579 19.000 0.051 0.000 0.811 30 A HN 0.527 nan 8.150 nan 0.000 0.451 31 E N -2.129 118.152 120.200 0.134 0.000 2.320 31 E HA 0.621 4.971 4.350 -0.000 0.000 0.264 31 E C -0.966 175.767 176.600 0.221 0.000 0.923 31 E CA -0.774 55.703 56.400 0.129 0.000 0.796 31 E CB 1.646 31.335 29.700 -0.018 0.000 1.262 31 E HN 0.414 nan 8.360 nan 0.000 0.428 32 F N -1.135 118.817 119.950 0.002 0.000 2.715 32 F HA 0.916 5.443 4.527 -0.000 0.000 0.318 32 F C -1.258 174.515 175.800 -0.044 0.000 1.141 32 F CA -1.142 56.858 58.000 -0.001 0.000 0.950 32 F CB 1.261 40.257 39.000 -0.006 0.000 1.374 32 F HN 0.561 nan 8.300 nan 0.000 0.477 33 A N 0.502 123.367 122.820 0.075 0.000 2.571 33 A HA 0.739 5.059 4.320 -0.000 0.000 0.296 33 A C -1.722 175.689 177.584 -0.287 0.000 1.005 33 A CA -0.484 51.460 52.037 -0.155 0.000 0.682 33 A CB 0.314 19.142 19.000 -0.285 0.000 1.292 33 A HN 2.046 nan 8.150 nan 0.000 0.420 34 A N 1.979 124.651 122.820 -0.247 0.000 2.328 34 A HA 0.684 5.004 4.320 -0.000 0.000 0.284 34 A C -0.315 177.043 177.584 -0.376 0.000 1.160 34 A CA -0.237 51.671 52.037 -0.215 0.000 0.818 34 A CB 0.052 19.005 19.000 -0.078 0.000 1.087 34 A HN 0.772 nan 8.150 nan 0.000 0.504 35 H N 2.157 121.217 119.070 -0.017 0.000 2.505 35 H HA 0.465 5.021 4.556 -0.000 0.000 0.338 35 H C -0.783 174.506 175.328 -0.066 0.000 1.057 35 H CA -0.354 55.663 56.048 -0.051 0.000 1.202 35 H CB 1.529 31.258 29.762 -0.054 0.000 1.466 35 H HN 0.867 nan 8.280 nan 0.000 0.499 36 E N 1.648 121.850 120.200 0.003 0.000 2.321 36 E HA 0.420 4.770 4.350 -0.000 0.000 0.278 36 E C -1.321 175.211 176.600 -0.113 0.000 0.902 36 E CA -0.932 55.441 56.400 -0.044 0.000 0.758 36 E CB 2.103 31.787 29.700 -0.026 0.000 1.213 36 E HN 0.117 nan 8.360 nan 0.000 0.426 37 V N 3.575 123.384 119.914 -0.174 0.000 2.567 37 V HA 0.166 4.286 4.120 -0.000 0.000 0.289 37 V C 0.852 176.891 176.094 -0.092 0.000 1.049 37 V CA -0.429 61.719 62.300 -0.254 0.000 0.969 37 V CB 1.019 32.548 31.823 -0.491 0.000 0.995 37 V HN 0.724 nan 8.190 nan 0.000 0.471 38 L N 2.339 123.532 121.223 -0.050 0.000 2.515 38 L HA 0.314 4.654 4.340 -0.000 0.000 0.223 38 L C 0.554 177.465 176.870 0.068 0.000 1.079 38 L CA 0.555 55.403 54.840 0.013 0.000 0.857 38 L CB 0.270 42.336 42.059 0.011 0.000 1.050 38 L HN 0.724 nan 8.230 nan 0.000 0.476 39 S N -1.800 113.963 115.700 0.105 0.000 2.567 39 S HA 0.527 4.997 4.470 -0.000 0.000 0.270 39 S C -2.185 172.633 174.600 0.365 0.000 1.152 39 S CA -0.660 57.661 58.200 0.203 0.000 0.835 39 S CB 2.255 65.553 63.200 0.164 0.000 1.115 39 S HN 0.137 nan 8.310 nan 0.000 0.459 40 W N 2.448 123.868 121.300 0.200 0.000 3.425 40 W HA 0.687 5.347 4.660 -0.000 0.000 0.318 40 W C -2.548 174.152 176.519 0.303 0.000 1.201 40 W CA -1.145 56.373 57.345 0.290 0.000 1.212 40 W CB 1.024 30.705 29.460 0.368 0.000 1.355 40 W HN 0.740 nan 8.180 nan 0.000 0.515 41 Y N 6.889 127.338 120.300 0.247 0.000 2.534 41 Y HA 0.779 5.329 4.550 -0.000 0.000 0.345 41 Y C -2.239 173.683 175.900 0.037 0.000 1.031 41 Y CA -2.193 55.915 58.100 0.013 0.000 1.022 41 Y CB 1.688 40.202 38.460 0.089 0.000 1.292 41 Y HN 0.349 nan 8.280 nan 0.000 0.459 42 F N 5.256 124.557 119.950 -1.081 0.000 2.688 42 F HA 0.492 5.019 4.527 -0.000 0.000 0.308 42 F C -2.121 173.273 175.800 -0.678 0.000 1.117 42 F CA -0.578 56.927 58.000 -0.825 0.000 0.976 42 F CB 1.682 40.345 39.000 -0.562 0.000 1.291 42 F HN 0.740 nan 8.300 nan 0.000 0.439 43 N N 3.569 121.502 118.700 -1.279 0.000 2.452 43 N HA 0.386 5.126 4.740 -0.000 0.000 0.277 43 N C -2.172 172.820 175.510 -0.863 0.000 1.078 43 N CA -0.154 52.452 53.050 -0.741 0.000 0.947 43 N CB 2.249 40.512 38.487 -0.373 0.000 1.655 43 N HN 0.722 nan 8.380 nan 0.000 0.490 44 S N 1.765 117.215 115.700 -0.417 0.000 2.766 44 S HA 0.591 5.061 4.470 -0.000 0.000 0.307 44 S C -1.285 173.237 174.600 -0.130 0.000 1.121 44 S CA -0.160 57.904 58.200 -0.227 0.000 0.980 44 S CB 1.484 64.704 63.200 0.033 0.000 1.159 44 S HN 0.619 nan 8.310 nan 0.000 0.546 45 E N 1.083 121.227 120.200 -0.093 0.000 2.846 45 E HA 0.239 4.589 4.350 -0.000 0.000 0.363 45 E C -2.089 174.471 176.600 -0.066 0.000 0.933 45 E CA -0.309 56.049 56.400 -0.069 0.000 0.766 45 E CB 1.096 30.754 29.700 -0.069 0.000 1.404 45 E HN 0.559 nan 8.360 nan 0.000 0.408 46 L N 1.867 123.051 121.223 -0.065 0.000 2.344 46 L HA 0.716 5.056 4.340 -0.000 0.000 0.272 46 L C 1.281 178.120 176.870 -0.051 0.000 1.035 46 L CA 0.782 55.580 54.840 -0.071 0.000 0.807 46 L CB 1.587 43.586 42.059 -0.101 0.000 1.237 46 L HN 0.623 nan 8.230 nan 0.000 0.442 47 S N 3.183 118.855 115.700 -0.047 0.000 2.388 47 S HA 0.589 5.059 4.470 -0.000 0.000 0.223 47 S C 0.544 175.127 174.600 -0.029 0.000 1.034 47 S CA 1.522 59.702 58.200 -0.034 0.000 0.963 47 S CB -0.434 62.748 63.200 -0.031 0.000 0.827 47 S HN 1.180 nan 8.310 nan 0.000 0.481 48 V N 0.000 119.894 119.914 -0.034 0.000 0.000 48 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 48 V CA 0.000 nan 62.300 nan 0.000 0.000 48 V CB 0.000 nan 31.823 nan 0.000 0.000 48 V HN 0.000 nan 8.190 nan 0.000 0.000