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 1lob_1_D DATA FIRST_RESID 2 DATA SEQUENCE TSYTLNEVVP LKEFVPEWVR IGFSATTGAE FAAHEVLSWY FHSELAG 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 0.000 174.607 174.700 -0.155 0.000 1.109 2 T CA 0.000 62.036 62.100 -0.107 0.000 1.349 2 T CB 0.000 68.847 68.868 -0.036 0.000 0.612 3 S N 1.511 117.028 115.700 -0.305 0.000 2.638 3 S HA 0.899 5.370 4.470 0.002 0.000 0.302 3 S C -1.637 172.649 174.600 -0.522 0.000 1.096 3 S CA -0.913 57.154 58.200 -0.221 0.000 0.953 3 S CB 1.311 64.455 63.200 -0.093 0.000 1.107 3 S HN 0.627 nan 8.310 nan 0.000 0.503 4 Y N 0.144 120.453 120.300 0.016 0.000 2.433 4 Y HA 0.531 5.082 4.550 0.002 0.000 0.337 4 Y C -0.021 175.891 175.900 0.019 0.000 1.026 4 Y CA -0.659 57.450 58.100 0.015 0.000 1.037 4 Y CB 2.286 40.754 38.460 0.014 0.000 1.245 4 Y HN 0.538 nan 8.280 nan 0.000 0.443 5 T N 4.201 118.839 114.554 0.139 0.000 2.900 5 T HA 0.690 5.041 4.350 0.002 0.000 0.295 5 T C -1.787 172.962 174.700 0.083 0.000 1.044 5 T CA -0.648 61.508 62.100 0.094 0.000 0.995 5 T CB 1.924 70.825 68.868 0.054 0.000 1.072 5 T HN 0.407 nan 8.240 nan 0.000 0.473 6 L N 2.535 123.799 121.223 0.068 0.000 2.445 6 L HA 0.654 4.995 4.340 0.002 0.000 0.262 6 L C -1.558 175.338 176.870 0.045 0.000 0.974 6 L CA -0.427 54.445 54.840 0.053 0.000 0.822 6 L CB 1.988 44.077 42.059 0.050 0.000 1.339 6 L HN 0.662 nan 8.230 nan 0.000 0.409 7 N N 3.581 122.303 118.700 0.037 0.000 2.260 7 N HA 0.553 5.294 4.740 0.002 0.000 0.293 7 N C -1.505 174.023 175.510 0.030 0.000 1.058 7 N CA -0.699 52.371 53.050 0.035 0.000 0.824 7 N CB 2.696 41.202 38.487 0.032 0.000 1.551 7 N HN 0.548 nan 8.380 nan 0.000 0.475 8 E N 0.843 121.061 120.200 0.031 0.000 2.413 8 E HA 0.293 4.644 4.350 0.002 0.000 0.277 8 E C -1.183 175.439 176.600 0.037 0.000 0.958 8 E CA -0.673 55.745 56.400 0.030 0.000 0.779 8 E CB 3.046 32.759 29.700 0.023 0.000 1.278 8 E HN 0.158 nan 8.360 nan 0.000 0.456 9 V N 1.799 121.738 119.914 0.042 0.000 2.368 9 V HA 0.242 4.363 4.120 0.002 0.000 0.266 9 V C -0.164 175.978 176.094 0.080 0.000 1.045 9 V CA -0.377 61.955 62.300 0.053 0.000 0.899 9 V CB 1.205 33.057 31.823 0.048 0.000 1.006 9 V HN 0.331 nan 8.190 nan 0.000 0.470 10 V N 8.802 128.776 119.914 0.100 0.000 2.419 10 V HA 0.537 4.658 4.120 0.002 0.000 0.287 10 V C -2.078 174.139 176.094 0.205 0.000 1.017 10 V CA -1.735 60.670 62.300 0.175 0.000 0.844 10 V CB 2.443 34.332 31.823 0.111 0.000 1.011 10 V HN 0.846 nan 8.190 nan 0.000 0.429 11 P HA 0.193 nan 4.420 nan 0.000 0.252 11 P C 1.229 178.542 177.300 0.022 0.000 1.727 11 P CA -0.120 63.019 63.100 0.064 0.000 1.134 11 P CB 0.804 32.492 31.700 -0.021 0.000 1.876 12 L N 1.526 122.819 121.223 0.117 0.000 2.103 12 L HA -0.242 4.099 4.340 0.002 0.000 0.215 12 L C 2.520 179.394 176.870 0.006 0.000 1.080 12 L CA 1.780 56.708 54.840 0.146 0.000 0.764 12 L CB -0.532 41.584 42.059 0.095 0.000 0.890 12 L HN 0.318 nan 8.230 nan 0.000 0.435 13 K N -0.117 120.237 120.400 -0.078 0.000 2.211 13 K HA -0.196 4.125 4.320 0.002 0.000 0.204 13 K C 1.692 178.161 176.600 -0.218 0.000 1.047 13 K CA 1.215 57.431 56.287 -0.118 0.000 0.935 13 K CB 0.173 32.610 32.500 -0.105 0.000 0.728 13 K HN 0.285 nan 8.250 nan 0.000 0.452 14 E N -0.548 119.375 120.200 -0.461 0.000 2.371 14 E HA -0.072 4.279 4.350 0.002 0.000 0.194 14 E C 1.315 177.529 176.600 -0.643 0.000 1.012 14 E CA 0.741 56.745 56.400 -0.660 0.000 0.860 14 E CB 0.071 29.130 29.700 -1.069 0.000 0.811 14 E HN 0.355 nan 8.360 nan 0.000 0.502 15 F N -0.000 119.949 119.950 -0.000 0.000 2.553 15 F HA 0.080 4.608 4.527 0.001 0.000 0.282 15 F C 1.162 176.964 175.800 0.003 0.000 1.089 15 F CA -0.351 57.651 58.000 0.002 0.000 1.411 15 F CB -0.023 38.979 39.000 0.003 0.000 1.125 15 F HN -0.263 nan 8.300 nan 0.000 0.610 16 V N -1.557 118.444 119.914 0.146 0.000 2.769 16 V HA 0.670 4.791 4.120 0.002 0.000 0.312 16 V C -2.337 173.787 176.094 0.051 0.000 1.058 16 V CA -2.521 59.838 62.300 0.098 0.000 0.952 16 V CB 0.887 32.763 31.823 0.089 0.000 1.019 16 V HN -0.176 nan 8.190 nan 0.000 0.445 17 P HA 0.239 nan 4.420 nan 0.000 0.273 17 P C 0.626 177.942 177.300 0.027 0.000 1.258 17 P CA -0.175 62.955 63.100 0.050 0.000 0.802 17 P CB 0.600 32.347 31.700 0.079 0.000 1.040 18 E N -1.301 118.914 120.200 0.025 0.000 2.106 18 E HA -0.099 4.252 4.350 0.002 0.000 0.192 18 E C -0.148 176.320 176.600 -0.221 0.000 0.984 18 E CA 1.087 57.431 56.400 -0.093 0.000 0.806 18 E CB -0.056 29.605 29.700 -0.065 0.000 0.750 18 E HN 0.422 nan 8.360 nan 0.000 0.458 19 W N 0.760 122.058 121.300 -0.003 0.000 2.529 19 W HA 0.378 5.039 4.660 0.003 0.000 0.321 19 W C -0.437 176.077 176.519 -0.008 0.000 1.047 19 W CA -0.823 56.518 57.345 -0.007 0.000 1.216 19 W CB 1.357 30.811 29.460 -0.011 0.000 1.357 19 W HN -0.246 nan 8.180 nan 0.000 0.489 20 V N 0.528 120.564 119.914 0.204 0.000 3.141 20 V HA 0.685 4.806 4.120 0.002 0.000 0.312 20 V C -0.617 175.525 176.094 0.079 0.000 1.157 20 V CA -1.749 60.616 62.300 0.108 0.000 1.041 20 V CB 2.132 33.985 31.823 0.051 0.000 1.071 20 V HN 0.544 nan 8.190 nan 0.000 0.441 21 R N 1.327 121.843 120.500 0.027 0.000 2.637 21 R HA 0.758 5.099 4.340 0.002 0.000 0.291 21 R C -0.753 175.513 176.300 -0.057 0.000 0.963 21 R CA -0.636 55.453 56.100 -0.019 0.000 0.901 21 R CB 2.130 32.423 30.300 -0.012 0.000 1.160 21 R HN 0.954 nan 8.270 nan 0.000 0.457 22 I N -1.815 118.683 120.570 -0.120 0.000 2.863 22 I HA 0.929 5.100 4.170 0.002 0.000 0.311 22 I C 0.157 176.205 176.117 -0.116 0.000 1.026 22 I CA -0.698 60.517 61.300 -0.142 0.000 1.077 22 I CB 2.318 40.159 38.000 -0.266 0.000 1.262 22 I HN 0.686 nan 8.210 nan 0.000 0.461 23 G N 1.814 110.481 108.800 -0.222 0.000 2.325 23 G HA2 0.481 4.442 3.960 0.002 0.000 0.295 23 G HA3 0.481 4.442 3.960 0.002 0.000 0.295 23 G C -2.068 172.471 174.900 -0.601 0.000 1.274 23 G CA -0.738 44.133 45.100 -0.382 0.000 0.857 23 G HN 0.524 nan 8.290 nan 0.000 0.499 24 F N 0.033 119.852 119.950 -0.219 0.000 2.577 24 F HA 0.870 5.398 4.527 0.001 0.000 0.318 24 F C 0.489 176.200 175.800 -0.149 0.000 1.065 24 F CA -0.863 57.000 58.000 -0.229 0.000 0.929 24 F CB 2.597 41.407 39.000 -0.316 0.000 1.237 24 F HN 0.540 nan 8.300 nan 0.000 0.468 25 S N 1.025 116.781 115.700 0.094 0.000 2.546 25 S HA 0.945 5.416 4.470 0.002 0.000 0.274 25 S C -1.500 173.057 174.600 -0.072 0.000 1.121 25 S CA -0.279 57.921 58.200 0.001 0.000 0.887 25 S CB 1.523 64.714 63.200 -0.016 0.000 1.094 25 S HN 1.121 nan 8.310 nan 0.000 0.474 26 A N 2.001 124.749 122.820 -0.119 0.000 2.589 26 A HA 0.851 5.172 4.320 0.002 0.000 0.296 26 A C -0.503 176.967 177.584 -0.190 0.000 1.062 26 A CA -0.456 51.420 52.037 -0.268 0.000 0.686 26 A CB 1.324 20.064 19.000 -0.434 0.000 1.282 26 A HN 1.237 nan 8.150 nan 0.000 0.404 27 T N -1.334 113.088 114.554 -0.220 0.000 2.841 27 T HA 0.908 5.259 4.350 0.002 0.000 0.296 27 T C -0.132 174.575 174.700 0.012 0.000 1.166 27 T CA -0.038 62.020 62.100 -0.070 0.000 1.007 27 T CB 1.542 70.384 68.868 -0.045 0.000 1.253 27 T HN 1.844 nan 8.240 nan 0.000 0.511 28 T N -2.331 112.268 114.554 0.074 0.000 2.887 28 T HA 0.899 5.250 4.350 0.002 0.000 0.292 28 T C 0.368 175.122 174.700 0.090 0.000 1.087 28 T CA -0.197 61.982 62.100 0.133 0.000 1.009 28 T CB 1.630 70.621 68.868 0.205 0.000 1.203 28 T HN 1.183 nan 8.240 nan 0.000 0.518 29 G N -0.389 108.470 108.800 0.097 0.000 3.418 29 G HA2 0.577 4.538 3.960 0.002 0.000 0.179 29 G HA3 0.577 4.538 3.960 0.002 0.000 0.179 29 G C 1.128 176.086 174.900 0.096 0.000 1.212 29 G CA 0.084 45.226 45.100 0.070 0.000 0.935 29 G HN 1.023 nan 8.290 nan 0.000 0.716 30 A N -0.515 122.341 122.820 0.060 0.000 1.968 30 A HA 0.285 4.606 4.320 0.002 0.000 0.217 30 A C 1.085 178.707 177.584 0.063 0.000 1.169 30 A CA 1.200 53.277 52.037 0.066 0.000 0.638 30 A CB -0.287 18.728 19.000 0.026 0.000 0.812 30 A HN 0.458 nan 8.150 nan 0.000 0.446 31 E N -1.514 118.673 120.200 -0.022 0.000 2.232 31 E HA 0.587 4.938 4.350 0.002 0.000 0.264 31 E C -1.144 175.362 176.600 -0.157 0.000 0.973 31 E CA -0.687 55.572 56.400 -0.234 0.000 0.849 31 E CB 1.386 30.944 29.700 -0.236 0.000 1.198 31 E HN 0.414 nan 8.360 nan 0.000 0.407 32 F N -1.179 118.775 119.950 0.007 0.000 2.685 32 F HA 0.877 5.405 4.527 0.002 0.000 0.315 32 F C -1.062 174.725 175.800 -0.022 0.000 1.126 32 F CA -1.170 56.838 58.000 0.012 0.000 0.950 32 F CB 1.149 40.152 39.000 0.006 0.000 1.360 32 F HN 0.481 nan 8.300 nan 0.000 0.469 33 A N 0.494 123.423 122.820 0.180 0.000 2.605 33 A HA 0.840 5.161 4.320 0.002 0.000 0.294 33 A C -1.508 175.980 177.584 -0.159 0.000 1.062 33 A CA -0.534 51.478 52.037 -0.041 0.000 0.682 33 A CB 0.809 19.657 19.000 -0.254 0.000 1.278 33 A HN 1.854 nan 8.150 nan 0.000 0.410 34 A N 0.715 123.436 122.820 -0.165 0.000 2.354 34 A HA 0.652 4.973 4.320 0.002 0.000 0.269 34 A C -0.481 176.928 177.584 -0.293 0.000 1.109 34 A CA 0.004 51.964 52.037 -0.128 0.000 0.800 34 A CB -0.179 18.780 19.000 -0.068 0.000 1.045 34 A HN 0.905 nan 8.150 nan 0.000 0.489 35 H N 0.836 119.890 119.070 -0.025 0.000 2.589 35 H HA 0.529 5.085 4.556 0.001 0.000 0.335 35 H C -0.838 174.439 175.328 -0.085 0.000 1.019 35 H CA -0.350 55.664 56.048 -0.058 0.000 1.213 35 H CB 1.319 31.043 29.762 -0.063 0.000 1.472 35 H HN 0.742 nan 8.280 nan 0.000 0.508 36 E N 2.169 122.358 120.200 -0.018 0.000 2.314 36 E HA 0.480 4.831 4.350 0.002 0.000 0.272 36 E C -1.064 175.455 176.600 -0.135 0.000 0.884 36 E CA -1.036 55.324 56.400 -0.067 0.000 0.753 36 E CB 3.221 32.894 29.700 -0.045 0.000 1.213 36 E HN 0.149 nan 8.360 nan 0.000 0.432 37 V N 2.928 122.732 119.914 -0.183 0.000 2.513 37 V HA 0.157 4.278 4.120 0.002 0.000 0.299 37 V C 0.090 176.127 176.094 -0.095 0.000 1.035 37 V CA -0.401 61.748 62.300 -0.251 0.000 0.889 37 V CB 1.529 33.043 31.823 -0.515 0.000 0.988 37 V HN 0.629 nan 8.190 nan 0.000 0.440 38 L N 3.173 124.369 121.223 -0.046 0.000 2.470 38 L HA 0.332 4.673 4.340 0.002 0.000 0.219 38 L C 0.893 177.807 176.870 0.073 0.000 1.071 38 L CA 0.881 55.730 54.840 0.016 0.000 0.850 38 L CB 0.249 42.315 42.059 0.012 0.000 1.040 38 L HN 0.860 nan 8.230 nan 0.000 0.475 39 S N -2.900 112.868 115.700 0.114 0.000 2.588 39 S HA 0.608 5.079 4.470 0.002 0.000 0.269 39 S C -2.109 172.705 174.600 0.356 0.000 1.157 39 S CA -0.708 57.614 58.200 0.204 0.000 0.824 39 S CB 2.036 65.332 63.200 0.160 0.000 1.126 39 S HN 0.067 nan 8.310 nan 0.000 0.464 40 W N 1.617 123.031 121.300 0.191 0.000 3.775 40 W HA 0.585 5.245 4.660 0.001 0.000 0.315 40 W C -2.797 173.888 176.519 0.278 0.000 1.169 40 W CA -1.234 56.268 57.345 0.261 0.000 1.266 40 W CB 0.885 30.530 29.460 0.309 0.000 1.269 40 W HN 0.876 nan 8.180 nan 0.000 0.471 41 Y N 7.589 128.062 120.300 0.289 0.000 2.393 41 Y HA 0.760 5.311 4.550 0.001 0.000 0.341 41 Y C -1.963 173.985 175.900 0.079 0.000 0.988 41 Y CA -1.900 56.256 58.100 0.093 0.000 1.078 41 Y CB 1.359 39.888 38.460 0.116 0.000 1.203 41 Y HN 0.260 nan 8.280 nan 0.000 0.453 42 F N 5.641 124.930 119.950 -1.101 0.000 2.588 42 F HA 0.561 5.089 4.527 0.002 0.000 0.310 42 F C -1.913 173.385 175.800 -0.835 0.000 1.082 42 F CA -0.554 56.953 58.000 -0.821 0.000 0.929 42 F CB 1.541 40.158 39.000 -0.639 0.000 1.254 42 F HN 0.724 nan 8.300 nan 0.000 0.455 43 H N 2.353 120.537 119.070 -1.477 0.000 3.042 43 H HA 0.603 5.160 4.556 0.001 0.000 0.345 43 H C -1.783 172.973 175.328 -0.954 0.000 1.052 43 H CA -0.273 55.249 56.048 -0.877 0.000 1.311 43 H CB 1.627 31.150 29.762 -0.398 0.000 1.810 43 H HN 0.664 nan 8.280 nan 0.000 0.505 44 S N 3.711 118.737 115.700 -1.123 0.000 2.599 44 S HA 0.700 5.171 4.470 0.002 0.000 0.294 44 S C -1.003 173.200 174.600 -0.662 0.000 1.094 44 S CA -1.002 56.766 58.200 -0.719 0.000 0.931 44 S CB 2.365 65.390 63.200 -0.291 0.000 1.093 44 S HN 0.769 nan 8.310 nan 0.000 0.488 45 E N 0.610 120.592 120.200 -0.364 0.000 2.321 45 E HA 0.659 5.011 4.350 0.002 0.000 0.278 45 E C -1.871 174.654 176.600 -0.125 0.000 0.902 45 E CA -1.071 55.203 56.400 -0.210 0.000 0.758 45 E CB 1.707 31.359 29.700 -0.080 0.000 1.213 45 E HN 0.470 nan 8.360 nan 0.000 0.426 46 L N 1.996 123.157 121.223 -0.103 0.000 2.441 46 L HA 0.684 5.025 4.340 0.002 0.000 0.270 46 L C -0.940 175.890 176.870 -0.068 0.000 0.973 46 L CA -0.338 54.445 54.840 -0.095 0.000 0.842 46 L CB 1.610 43.588 42.059 -0.135 0.000 1.239 46 L HN 0.842 nan 8.230 nan 0.000 0.406 47 A N 3.105 125.895 122.820 -0.051 0.000 2.425 47 A HA 0.719 5.040 4.320 0.002 0.000 0.242 47 A C 0.458 178.019 177.584 -0.038 0.000 1.077 47 A CA 0.504 52.520 52.037 -0.035 0.000 0.781 47 A CB 0.080 19.064 19.000 -0.026 0.000 1.020 47 A HN 1.013 nan 8.150 nan 0.000 0.494 48 G N 0.000 108.784 108.800 -0.026 0.000 0.000 48 G HA2 0.000 3.961 3.960 0.002 0.000 0.000 48 G HA3 0.000 3.961 3.960 0.002 0.000 0.000 48 G CA 0.000 45.087 45.100 -0.022 0.000 0.000 48 G HN 0.000 nan 8.290 nan 0.000 0.000