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_H 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 0.000 174.631 174.700 -0.115 0.000 1.109 2 T CA 0.000 62.056 62.100 -0.074 0.000 1.349 2 T CB 0.000 68.836 68.868 -0.053 0.000 0.612 3 S N 0.369 115.915 115.700 -0.257 0.000 2.600 3 S HA 0.846 5.321 4.470 0.009 0.000 0.300 3 S C -1.715 172.616 174.600 -0.448 0.000 1.087 3 S CA -0.838 57.253 58.200 -0.182 0.000 0.965 3 S CB 0.896 64.051 63.200 -0.076 0.000 1.089 3 S HN 0.670 nan 8.310 nan 0.000 0.496 4 Y N 0.362 120.671 120.300 0.015 0.000 2.386 4 Y HA 0.523 5.078 4.550 0.008 0.000 0.334 4 Y C 0.237 176.148 175.900 0.018 0.000 1.002 4 Y CA -0.696 57.413 58.100 0.014 0.000 1.068 4 Y CB 2.014 40.482 38.460 0.013 0.000 1.203 4 Y HN 0.512 nan 8.280 nan 0.000 0.443 5 T N 4.114 118.745 114.554 0.128 0.000 2.908 5 T HA 0.754 5.109 4.350 0.009 0.000 0.290 5 T C -1.665 173.084 174.700 0.081 0.000 1.034 5 T CA -0.716 61.437 62.100 0.089 0.000 1.010 5 T CB 1.994 70.892 68.868 0.050 0.000 1.068 5 T HN 0.432 nan 8.240 nan 0.000 0.481 6 L N 2.416 123.679 121.223 0.066 0.000 2.513 6 L HA 0.669 5.015 4.340 0.009 0.000 0.261 6 L C -1.929 174.968 176.870 0.045 0.000 0.945 6 L CA -0.409 54.462 54.840 0.053 0.000 0.848 6 L CB 2.146 44.236 42.059 0.052 0.000 1.334 6 L HN 0.619 nan 8.230 nan 0.000 0.407 7 N N 3.030 121.752 118.700 0.037 0.000 2.240 7 N HA 0.820 5.566 4.740 0.009 0.000 0.302 7 N C -1.518 174.010 175.510 0.030 0.000 1.106 7 N CA -0.785 52.286 53.050 0.034 0.000 0.778 7 N CB 2.107 40.612 38.487 0.031 0.000 1.431 7 N HN 0.453 nan 8.380 nan 0.000 0.479 8 E N 0.056 120.275 120.200 0.032 0.000 2.390 8 E HA 0.311 4.666 4.350 0.009 0.000 0.280 8 E C -1.436 175.187 176.600 0.038 0.000 0.992 8 E CA -0.624 55.794 56.400 0.030 0.000 0.790 8 E CB 2.416 32.130 29.700 0.023 0.000 1.248 8 E HN 0.228 nan 8.360 nan 0.000 0.447 9 V N 2.126 122.065 119.914 0.042 0.000 2.408 9 V HA 0.291 4.417 4.120 0.009 0.000 0.267 9 V C 0.063 176.204 176.094 0.078 0.000 1.047 9 V CA -0.425 61.907 62.300 0.053 0.000 0.937 9 V CB 0.988 32.839 31.823 0.047 0.000 0.999 9 V HN 0.382 nan 8.190 nan 0.000 0.472 10 V N 6.358 126.332 119.914 0.101 0.000 2.482 10 V HA 0.623 4.748 4.120 0.009 0.000 0.295 10 V C -2.258 173.963 176.094 0.211 0.000 1.026 10 V CA -1.896 60.514 62.300 0.184 0.000 0.856 10 V CB 2.077 33.978 31.823 0.130 0.000 1.001 10 V HN 0.757 nan 8.190 nan 0.000 0.424 11 P HA 0.237 nan 4.420 nan 0.000 0.249 11 P C 1.319 178.615 177.300 -0.006 0.000 1.737 11 P CA -0.138 62.994 63.100 0.053 0.000 1.128 11 P CB 0.794 32.469 31.700 -0.041 0.000 1.942 12 L N 1.473 122.761 121.223 0.108 0.000 2.054 12 L HA -0.278 4.068 4.340 0.009 0.000 0.220 12 L C 2.563 179.412 176.870 -0.035 0.000 1.081 12 L CA 2.142 57.058 54.840 0.127 0.000 0.780 12 L CB -0.730 41.382 42.059 0.087 0.000 0.893 12 L HN 0.287 nan 8.230 nan 0.000 0.438 13 K N -0.154 120.187 120.400 -0.099 0.000 2.286 13 K HA -0.222 4.104 4.320 0.009 0.000 0.203 13 K C 1.750 178.211 176.600 -0.231 0.000 1.045 13 K CA 1.458 57.666 56.287 -0.130 0.000 0.935 13 K CB 0.083 32.517 32.500 -0.110 0.000 0.737 13 K HN 0.294 nan 8.250 nan 0.000 0.460 14 E N -0.332 119.584 120.200 -0.472 0.000 2.216 14 E HA -0.094 4.262 4.350 0.009 0.000 0.192 14 E C 1.473 177.679 176.600 -0.658 0.000 0.988 14 E CA 0.931 56.927 56.400 -0.674 0.000 0.834 14 E CB -0.019 29.061 29.700 -1.033 0.000 0.772 14 E HN 0.430 nan 8.360 nan 0.000 0.479 15 F N -0.143 119.807 119.950 0.000 0.000 2.602 15 F HA 0.091 4.624 4.527 0.009 0.000 0.284 15 F C 1.174 176.977 175.800 0.004 0.000 1.111 15 F CA -0.384 57.617 58.000 0.002 0.000 1.405 15 F CB -0.106 38.896 39.000 0.003 0.000 1.121 15 F HN -0.258 nan 8.300 nan 0.000 0.603 16 V N -1.623 118.369 119.914 0.130 0.000 2.881 16 V HA 0.685 4.810 4.120 0.009 0.000 0.316 16 V C -2.372 173.746 176.094 0.041 0.000 1.070 16 V CA -2.503 59.849 62.300 0.087 0.000 0.976 16 V CB 0.851 32.724 31.823 0.083 0.000 1.038 16 V HN -0.188 nan 8.190 nan 0.000 0.446 17 P HA 0.294 nan 4.420 nan 0.000 0.274 17 P C 0.680 177.997 177.300 0.028 0.000 1.260 17 P CA -0.294 62.836 63.100 0.049 0.000 0.793 17 P CB 0.573 32.321 31.700 0.079 0.000 1.048 18 E N -0.915 119.302 120.200 0.028 0.000 2.085 18 E HA -0.147 4.209 4.350 0.009 0.000 0.194 18 E C -0.196 176.272 176.600 -0.221 0.000 0.994 18 E CA 1.269 57.620 56.400 -0.082 0.000 0.801 18 E CB -0.084 29.599 29.700 -0.028 0.000 0.743 18 E HN 0.440 nan 8.360 nan 0.000 0.453 19 W N 0.710 122.007 121.300 -0.005 0.000 2.529 19 W HA 0.360 5.025 4.660 0.008 0.000 0.321 19 W C -0.362 176.151 176.519 -0.010 0.000 1.047 19 W CA -0.803 56.536 57.345 -0.009 0.000 1.216 19 W CB 1.325 30.778 29.460 -0.012 0.000 1.357 19 W HN -0.231 nan 8.180 nan 0.000 0.489 20 V N 0.515 120.545 119.914 0.194 0.000 3.141 20 V HA 0.682 4.808 4.120 0.009 0.000 0.312 20 V C -0.501 175.637 176.094 0.073 0.000 1.157 20 V CA -1.717 60.644 62.300 0.102 0.000 1.041 20 V CB 2.079 33.929 31.823 0.046 0.000 1.071 20 V HN 0.513 nan 8.190 nan 0.000 0.441 21 R N 1.166 121.681 120.500 0.025 0.000 2.664 21 R HA 0.759 5.105 4.340 0.009 0.000 0.286 21 R C -0.924 175.344 176.300 -0.054 0.000 0.967 21 R CA -0.601 55.489 56.100 -0.018 0.000 0.933 21 R CB 2.090 32.384 30.300 -0.009 0.000 1.146 21 R HN 0.956 nan 8.270 nan 0.000 0.468 22 I N -1.808 118.698 120.570 -0.108 0.000 2.693 22 I HA 0.903 5.079 4.170 0.009 0.000 0.303 22 I C 0.080 176.138 176.117 -0.098 0.000 1.025 22 I CA -0.642 60.583 61.300 -0.125 0.000 1.086 22 I CB 2.441 40.290 38.000 -0.252 0.000 1.268 22 I HN 0.671 nan 8.210 nan 0.000 0.440 23 G N 3.205 111.871 108.800 -0.223 0.000 2.494 23 G HA2 0.592 4.557 3.960 0.009 0.000 0.308 23 G HA3 0.592 4.557 3.960 0.009 0.000 0.308 23 G C -1.975 172.532 174.900 -0.654 0.000 1.263 23 G CA -0.718 44.137 45.100 -0.409 0.000 0.840 23 G HN 0.521 nan 8.290 nan 0.000 0.479 24 F N -0.131 119.681 119.950 -0.229 0.000 2.577 24 F HA 0.861 5.393 4.527 0.008 0.000 0.318 24 F C 0.499 176.213 175.800 -0.144 0.000 1.065 24 F CA -0.836 57.030 58.000 -0.224 0.000 0.929 24 F CB 2.572 41.389 39.000 -0.305 0.000 1.237 24 F HN 0.533 nan 8.300 nan 0.000 0.468 25 S N 0.676 116.422 115.700 0.078 0.000 2.595 25 S HA 0.955 5.430 4.470 0.009 0.000 0.281 25 S C -1.479 173.084 174.600 -0.062 0.000 1.117 25 S CA -0.297 57.902 58.200 -0.001 0.000 0.873 25 S CB 1.680 64.867 63.200 -0.023 0.000 1.108 25 S HN 1.126 nan 8.310 nan 0.000 0.477 26 A N 1.489 124.239 122.820 -0.117 0.000 2.605 26 A HA 0.819 5.144 4.320 0.009 0.000 0.294 26 A C -0.592 176.865 177.584 -0.212 0.000 1.062 26 A CA -0.440 51.432 52.037 -0.275 0.000 0.682 26 A CB 1.210 19.961 19.000 -0.415 0.000 1.278 26 A HN 1.215 nan 8.150 nan 0.000 0.410 27 T N -1.321 113.082 114.554 -0.251 0.000 2.841 27 T HA 0.903 5.258 4.350 0.009 0.000 0.296 27 T C -0.165 174.525 174.700 -0.016 0.000 1.166 27 T CA -0.054 61.990 62.100 -0.092 0.000 1.007 27 T CB 1.520 70.355 68.868 -0.055 0.000 1.253 27 T HN 1.839 nan 8.240 nan 0.000 0.511 28 T N -2.202 112.391 114.554 0.065 0.000 2.907 28 T HA 0.879 5.234 4.350 0.009 0.000 0.290 28 T C 0.442 175.197 174.700 0.092 0.000 1.066 28 T CA -0.221 61.960 62.100 0.135 0.000 1.012 28 T CB 1.674 70.669 68.868 0.212 0.000 1.184 28 T HN 1.109 nan 8.240 nan 0.000 0.522 29 G N -0.257 108.606 108.800 0.106 0.000 3.259 29 G HA2 0.565 4.530 3.960 0.009 0.000 0.193 29 G HA3 0.565 4.530 3.960 0.009 0.000 0.193 29 G C 1.205 176.167 174.900 0.104 0.000 1.457 29 G CA 0.028 45.172 45.100 0.075 0.000 0.771 29 G HN 1.016 nan 8.290 nan 0.000 0.765 30 A N -0.467 122.406 122.820 0.088 0.000 2.014 30 A HA 0.305 4.630 4.320 0.009 0.000 0.218 30 A C 1.064 178.746 177.584 0.164 0.000 1.163 30 A CA 1.147 53.247 52.037 0.105 0.000 0.652 30 A CB -0.240 18.796 19.000 0.061 0.000 0.808 30 A HN 0.470 nan 8.150 nan 0.000 0.449 31 E N -1.762 118.513 120.200 0.126 0.000 2.232 31 E HA 0.620 4.975 4.350 0.009 0.000 0.264 31 E C -0.962 175.742 176.600 0.173 0.000 0.973 31 E CA -0.702 55.733 56.400 0.058 0.000 0.849 31 E CB 1.468 31.128 29.700 -0.065 0.000 1.198 31 E HN 0.432 nan 8.360 nan 0.000 0.407 32 F N -1.182 118.777 119.950 0.015 0.000 2.745 32 F HA 0.887 5.419 4.527 0.008 0.000 0.316 32 F C -1.269 174.523 175.800 -0.014 0.000 1.155 32 F CA -1.055 56.960 58.000 0.025 0.000 0.937 32 F CB 1.102 40.111 39.000 0.015 0.000 1.361 32 F HN 0.516 nan 8.300 nan 0.000 0.472 33 A N 0.568 123.494 122.820 0.177 0.000 2.597 33 A HA 0.829 5.154 4.320 0.009 0.000 0.292 33 A C -1.528 175.974 177.584 -0.138 0.000 1.057 33 A CA -0.564 51.433 52.037 -0.066 0.000 0.674 33 A CB 0.657 19.479 19.000 -0.296 0.000 1.278 33 A HN 1.967 nan 8.150 nan 0.000 0.416 34 A N 0.503 123.230 122.820 -0.155 0.000 2.388 34 A HA 0.648 4.973 4.320 0.009 0.000 0.257 34 A C -0.452 176.953 177.584 -0.298 0.000 1.095 34 A CA 0.094 52.058 52.037 -0.122 0.000 0.791 34 A CB -0.195 18.770 19.000 -0.059 0.000 1.029 34 A HN 0.932 nan 8.150 nan 0.000 0.489 35 H N 0.623 119.681 119.070 -0.019 0.000 2.658 35 H HA 0.553 5.114 4.556 0.008 0.000 0.337 35 H C -0.888 174.394 175.328 -0.078 0.000 1.009 35 H CA -0.297 55.721 56.048 -0.050 0.000 1.231 35 H CB 1.382 31.113 29.762 -0.051 0.000 1.508 35 H HN 0.772 nan 8.280 nan 0.000 0.517 36 E N 1.758 121.946 120.200 -0.020 0.000 2.340 36 E HA 0.527 4.883 4.350 0.009 0.000 0.273 36 E C -1.106 175.409 176.600 -0.143 0.000 0.891 36 E CA -1.042 55.316 56.400 -0.071 0.000 0.757 36 E CB 3.213 32.883 29.700 -0.050 0.000 1.231 36 E HN 0.164 nan 8.360 nan 0.000 0.439 37 V N 3.015 122.814 119.914 -0.192 0.000 2.495 37 V HA 0.177 4.302 4.120 0.009 0.000 0.298 37 V C 0.089 176.115 176.094 -0.114 0.000 1.031 37 V CA -0.447 61.693 62.300 -0.267 0.000 0.871 37 V CB 1.437 32.937 31.823 -0.538 0.000 0.988 37 V HN 0.633 nan 8.190 nan 0.000 0.432 38 L N 3.160 124.344 121.223 -0.064 0.000 2.408 38 L HA 0.303 4.649 4.340 0.009 0.000 0.215 38 L C 0.905 177.808 176.870 0.055 0.000 1.081 38 L CA 0.899 55.739 54.840 0.001 0.000 0.840 38 L CB 0.222 42.283 42.059 0.003 0.000 1.002 38 L HN 0.888 nan 8.230 nan 0.000 0.468 39 S N -3.054 112.702 115.700 0.092 0.000 2.587 39 S HA 0.558 5.033 4.470 0.009 0.000 0.269 39 S C -2.069 172.733 174.600 0.336 0.000 1.154 39 S CA -0.793 57.523 58.200 0.192 0.000 0.824 39 S CB 1.760 65.057 63.200 0.162 0.000 1.118 39 S HN 0.067 nan 8.310 nan 0.000 0.462 40 W N 1.647 123.061 121.300 0.190 0.000 3.439 40 W HA 0.667 5.330 4.660 0.006 0.000 0.323 40 W C -2.725 173.961 176.519 0.277 0.000 1.174 40 W CA -1.317 56.188 57.345 0.267 0.000 1.224 40 W CB 1.228 30.887 29.460 0.331 0.000 1.348 40 W HN 0.879 nan 8.180 nan 0.000 0.498 41 Y N 7.387 127.889 120.300 0.336 0.000 2.425 41 Y HA 0.729 5.285 4.550 0.010 0.000 0.344 41 Y C -2.043 173.906 175.900 0.082 0.000 0.969 41 Y CA -1.900 56.265 58.100 0.109 0.000 1.052 41 Y CB 1.395 39.934 38.460 0.131 0.000 1.215 41 Y HN 0.286 nan 8.280 nan 0.000 0.451 42 F N 5.865 125.093 119.950 -1.204 0.000 2.591 42 F HA 0.550 5.081 4.527 0.007 0.000 0.309 42 F C -1.934 173.384 175.800 -0.804 0.000 1.098 42 F CA -0.513 56.955 58.000 -0.887 0.000 0.937 42 F CB 1.459 40.050 39.000 -0.682 0.000 1.250 42 F HN 0.720 nan 8.300 nan 0.000 0.447 43 H N 2.553 120.799 119.070 -1.373 0.000 2.856 43 H HA 0.659 5.221 4.556 0.009 0.000 0.355 43 H C -1.608 173.125 175.328 -0.991 0.000 1.079 43 H CA -0.250 55.285 56.048 -0.856 0.000 1.240 43 H CB 1.819 31.374 29.762 -0.345 0.000 1.701 43 H HN 0.684 nan 8.280 nan 0.000 0.527 44 S N 3.579 118.584 115.700 -1.157 0.000 2.632 44 S HA 0.703 5.179 4.470 0.009 0.000 0.289 44 S C -1.157 173.061 174.600 -0.637 0.000 1.115 44 S CA -1.016 56.738 58.200 -0.744 0.000 0.889 44 S CB 2.455 65.470 63.200 -0.308 0.000 1.116 44 S HN 0.775 nan 8.310 nan 0.000 0.486 45 E N 0.400 120.391 120.200 -0.348 0.000 2.321 45 E HA 0.638 4.993 4.350 0.009 0.000 0.281 45 E C -1.949 174.573 176.600 -0.129 0.000 0.910 45 E CA -1.028 55.250 56.400 -0.204 0.000 0.770 45 E CB 1.626 31.263 29.700 -0.105 0.000 1.225 45 E HN 0.483 nan 8.360 nan 0.000 0.417 46 L N 1.998 123.156 121.223 -0.108 0.000 2.381 46 L HA 0.746 5.091 4.340 0.009 0.000 0.274 46 L C -0.970 175.860 176.870 -0.068 0.000 0.988 46 L CA -0.396 54.385 54.840 -0.099 0.000 0.824 46 L CB 1.752 43.728 42.059 -0.139 0.000 1.263 46 L HN 0.833 nan 8.230 nan 0.000 0.410 47 A N 3.215 126.003 122.820 -0.053 0.000 2.388 47 A HA 0.725 5.050 4.320 0.009 0.000 0.257 47 A C 0.376 177.938 177.584 -0.036 0.000 1.095 47 A CA 0.337 52.352 52.037 -0.036 0.000 0.791 47 A CB 0.180 19.164 19.000 -0.028 0.000 1.029 47 A HN 0.966 nan 8.150 nan 0.000 0.489 48 G N 0.000 108.786 108.800 -0.024 0.000 0.000 48 G HA2 0.000 3.965 3.960 0.009 0.000 0.000 48 G HA3 0.000 3.965 3.960 0.009 0.000 0.000 48 G CA 0.000 45.089 45.100 -0.018 0.000 0.000 48 G HN 0.000 nan 8.290 nan 0.000 0.000