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 1lod_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 0.000 174.627 174.700 -0.122 0.000 1.109 2 T CA 0.000 62.057 62.100 -0.071 0.000 1.349 2 T CB 0.000 68.836 68.868 -0.053 0.000 0.612 3 S N 0.577 116.110 115.700 -0.278 0.000 2.566 3 S HA 0.863 5.339 4.470 0.011 0.000 0.298 3 S C -1.638 172.649 174.600 -0.522 0.000 1.083 3 S CA -0.849 57.222 58.200 -0.214 0.000 0.978 3 S CB 0.916 64.062 63.200 -0.091 0.000 1.073 3 S HN 0.675 nan 8.310 nan 0.000 0.491 4 Y N 0.076 120.386 120.300 0.016 0.000 2.512 4 Y HA 0.684 5.240 4.550 0.010 0.000 0.348 4 Y C 0.344 176.255 175.900 0.020 0.000 0.990 4 Y CA -0.686 57.424 58.100 0.016 0.000 1.033 4 Y CB 2.363 40.832 38.460 0.015 0.000 1.259 4 Y HN 0.559 nan 8.280 nan 0.000 0.461 5 T N 3.029 117.672 114.554 0.147 0.000 2.883 5 T HA 0.682 5.039 4.350 0.011 0.000 0.301 5 T C -2.057 172.694 174.700 0.086 0.000 1.158 5 T CA -0.650 61.507 62.100 0.095 0.000 1.007 5 T CB 2.045 70.945 68.868 0.053 0.000 1.186 5 T HN 0.424 nan 8.240 nan 0.000 0.499 6 L N 2.626 123.890 121.223 0.069 0.000 2.639 6 L HA 0.609 4.955 4.340 0.011 0.000 0.264 6 L C -1.514 175.384 176.870 0.048 0.000 0.948 6 L CA -0.332 54.541 54.840 0.056 0.000 0.912 6 L CB 1.783 43.875 42.059 0.055 0.000 1.294 6 L HN 0.687 nan 8.230 nan 0.000 0.412 7 N N 2.604 121.328 118.700 0.040 0.000 2.370 7 N HA 0.784 5.530 4.740 0.011 0.000 0.303 7 N C -1.330 174.201 175.510 0.035 0.000 1.103 7 N CA -0.242 52.831 53.050 0.038 0.000 0.848 7 N CB 1.367 39.873 38.487 0.032 0.000 1.235 7 N HN 0.662 nan 8.380 nan 0.000 0.496 8 E N 1.144 121.366 120.200 0.037 0.000 2.423 8 E HA 0.387 4.743 4.350 0.011 0.000 0.280 8 E C -1.889 174.737 176.600 0.043 0.000 1.030 8 E CA -0.653 55.768 56.400 0.036 0.000 0.812 8 E CB 1.569 31.288 29.700 0.032 0.000 1.313 8 E HN 0.177 nan 8.360 nan 0.000 0.456 9 V N 2.466 122.408 119.914 0.047 0.000 2.350 9 V HA 0.557 4.684 4.120 0.011 0.000 0.276 9 V C -0.515 175.629 176.094 0.084 0.000 1.028 9 V CA -0.512 61.822 62.300 0.055 0.000 0.860 9 V CB 1.155 33.005 31.823 0.046 0.000 0.990 9 V HN 0.476 nan 8.190 nan 0.000 0.453 10 V N 7.373 127.350 119.914 0.105 0.000 2.482 10 V HA 0.649 4.775 4.120 0.011 0.000 0.295 10 V C -2.355 173.849 176.094 0.183 0.000 1.026 10 V CA -1.784 60.631 62.300 0.192 0.000 0.856 10 V CB 2.357 34.282 31.823 0.169 0.000 1.001 10 V HN 0.782 nan 8.190 nan 0.000 0.424 11 P HA 0.270 nan 4.420 nan 0.000 0.252 11 P C 1.187 178.428 177.300 -0.099 0.000 1.727 11 P CA -0.205 62.888 63.100 -0.011 0.000 1.134 11 P CB 0.962 32.612 31.700 -0.084 0.000 1.876 12 L N 2.329 123.570 121.223 0.031 0.000 2.089 12 L HA -0.275 4.072 4.340 0.011 0.000 0.213 12 L C 2.484 179.297 176.870 -0.095 0.000 1.079 12 L CA 2.087 56.960 54.840 0.054 0.000 0.758 12 L CB -0.830 41.267 42.059 0.063 0.000 0.891 12 L HN 0.334 nan 8.230 nan 0.000 0.433 13 K N -0.611 119.704 120.400 -0.142 0.000 2.281 13 K HA -0.183 4.143 4.320 0.011 0.000 0.203 13 K C 1.532 177.993 176.600 -0.231 0.000 1.046 13 K CA 1.265 57.461 56.287 -0.151 0.000 0.938 13 K CB -0.200 32.224 32.500 -0.125 0.000 0.737 13 K HN 0.308 nan 8.250 nan 0.000 0.458 14 E N 0.284 120.205 120.200 -0.465 0.000 2.230 14 E HA -0.044 4.312 4.350 0.011 0.000 0.192 14 E C 1.552 177.791 176.600 -0.601 0.000 0.987 14 E CA 0.901 56.908 56.400 -0.655 0.000 0.841 14 E CB -0.062 29.015 29.700 -1.039 0.000 0.783 14 E HN 0.436 nan 8.360 nan 0.000 0.481 15 F N 0.263 120.214 119.950 0.001 0.000 2.514 15 F HA 0.070 4.604 4.527 0.010 0.000 0.281 15 F C 1.292 177.095 175.800 0.005 0.000 1.060 15 F CA -0.377 57.625 58.000 0.004 0.000 1.397 15 F CB -0.468 38.535 39.000 0.004 0.000 1.129 15 F HN -0.260 nan 8.300 nan 0.000 0.620 16 V N -0.932 119.063 119.914 0.135 0.000 2.713 16 V HA 0.624 4.750 4.120 0.011 0.000 0.307 16 V C -2.318 173.802 176.094 0.043 0.000 1.052 16 V CA -2.361 59.992 62.300 0.090 0.000 0.967 16 V CB 0.698 32.571 31.823 0.083 0.000 1.019 16 V HN -0.137 nan 8.190 nan 0.000 0.459 17 P HA 0.272 nan 4.420 nan 0.000 0.272 17 P C 0.621 177.939 177.300 0.031 0.000 1.254 17 P CA -0.256 62.874 63.100 0.051 0.000 0.795 17 P CB 0.546 32.295 31.700 0.082 0.000 1.022 18 E N -0.980 119.237 120.200 0.027 0.000 2.110 18 E HA -0.131 4.225 4.350 0.011 0.000 0.193 18 E C -0.166 176.316 176.600 -0.196 0.000 0.988 18 E CA 1.221 57.568 56.400 -0.089 0.000 0.804 18 E CB -0.084 29.576 29.700 -0.067 0.000 0.745 18 E HN 0.439 nan 8.360 nan 0.000 0.458 19 W N 0.548 121.844 121.300 -0.008 0.000 2.573 19 W HA 0.393 5.058 4.660 0.009 0.000 0.326 19 W C -0.427 176.084 176.519 -0.014 0.000 1.049 19 W CA -0.836 56.502 57.345 -0.013 0.000 1.220 19 W CB 1.414 30.864 29.460 -0.015 0.000 1.373 19 W HN -0.244 nan 8.180 nan 0.000 0.507 20 V N 0.284 120.326 119.914 0.213 0.000 3.160 20 V HA 0.685 4.812 4.120 0.011 0.000 0.310 20 V C -0.612 175.526 176.094 0.073 0.000 1.181 20 V CA -1.755 60.609 62.300 0.107 0.000 1.047 20 V CB 2.098 33.950 31.823 0.049 0.000 1.068 20 V HN 0.562 nan 8.190 nan 0.000 0.441 21 R N 1.042 121.555 120.500 0.021 0.000 2.732 21 R HA 0.797 5.143 4.340 0.011 0.000 0.278 21 R C -0.968 175.296 176.300 -0.059 0.000 0.976 21 R CA -0.647 55.438 56.100 -0.025 0.000 0.963 21 R CB 2.177 32.467 30.300 -0.017 0.000 1.150 21 R HN 0.932 nan 8.270 nan 0.000 0.478 22 I N -2.025 118.475 120.570 -0.116 0.000 2.693 22 I HA 0.904 5.080 4.170 0.011 0.000 0.303 22 I C 0.150 176.216 176.117 -0.086 0.000 1.025 22 I CA -0.624 60.595 61.300 -0.135 0.000 1.086 22 I CB 2.401 40.233 38.000 -0.279 0.000 1.268 22 I HN 0.681 nan 8.210 nan 0.000 0.440 23 G N 2.933 111.614 108.800 -0.199 0.000 2.427 23 G HA2 0.575 4.542 3.960 0.011 0.000 0.306 23 G HA3 0.575 4.542 3.960 0.011 0.000 0.306 23 G C -2.011 172.532 174.900 -0.595 0.000 1.280 23 G CA -0.717 44.178 45.100 -0.341 0.000 0.837 23 G HN 0.478 nan 8.290 nan 0.000 0.482 24 F N 0.026 119.843 119.950 -0.221 0.000 2.561 24 F HA 0.845 5.378 4.527 0.009 0.000 0.321 24 F C 0.531 176.245 175.800 -0.144 0.000 1.065 24 F CA -0.833 57.031 58.000 -0.227 0.000 0.934 24 F CB 2.634 41.447 39.000 -0.313 0.000 1.215 24 F HN 0.459 nan 8.300 nan 0.000 0.471 25 S N 0.884 116.633 115.700 0.082 0.000 2.548 25 S HA 0.934 5.411 4.470 0.011 0.000 0.286 25 S C -1.352 173.201 174.600 -0.079 0.000 1.098 25 S CA -0.376 57.821 58.200 -0.005 0.000 0.930 25 S CB 1.454 64.642 63.200 -0.021 0.000 1.070 25 S HN 0.962 nan 8.310 nan 0.000 0.480 26 A N 2.052 124.796 122.820 -0.127 0.000 2.574 26 A HA 0.867 5.193 4.320 0.011 0.000 0.297 26 A C -0.496 176.972 177.584 -0.194 0.000 1.062 26 A CA -0.613 51.252 52.037 -0.287 0.000 0.686 26 A CB 1.509 20.238 19.000 -0.451 0.000 1.285 26 A HN 1.020 nan 8.150 nan 0.000 0.403 27 T N -1.296 113.132 114.554 -0.210 0.000 2.883 27 T HA 0.894 5.251 4.350 0.011 0.000 0.296 27 T C -0.175 174.543 174.700 0.031 0.000 1.117 27 T CA -0.040 62.024 62.100 -0.060 0.000 1.006 27 T CB 1.586 70.431 68.868 -0.039 0.000 1.191 27 T HN 1.728 nan 8.240 nan 0.000 0.508 28 T N -2.011 112.594 114.554 0.085 0.000 2.887 28 T HA 0.891 5.247 4.350 0.011 0.000 0.292 28 T C 0.394 175.152 174.700 0.096 0.000 1.087 28 T CA -0.213 61.973 62.100 0.143 0.000 1.009 28 T CB 1.669 70.656 68.868 0.198 0.000 1.203 28 T HN 1.151 nan 8.240 nan 0.000 0.518 29 G N -0.275 108.592 108.800 0.111 0.000 3.420 29 G HA2 0.572 4.538 3.960 0.011 0.000 0.183 29 G HA3 0.572 4.538 3.960 0.011 0.000 0.183 29 G C 1.127 176.094 174.900 0.111 0.000 1.315 29 G CA 0.077 45.225 45.100 0.080 0.000 0.958 29 G HN 1.019 nan 8.290 nan 0.000 0.745 30 A N -0.410 122.465 122.820 0.092 0.000 1.968 30 A HA 0.339 4.665 4.320 0.011 0.000 0.217 30 A C 1.088 178.766 177.584 0.158 0.000 1.169 30 A CA 1.227 53.328 52.037 0.107 0.000 0.638 30 A CB -0.244 18.793 19.000 0.061 0.000 0.812 30 A HN 0.472 nan 8.150 nan 0.000 0.446 31 E N -1.887 118.377 120.200 0.107 0.000 2.243 31 E HA 0.623 4.979 4.350 0.011 0.000 0.260 31 E C -0.888 175.802 176.600 0.150 0.000 0.985 31 E CA -0.637 55.778 56.400 0.025 0.000 0.858 31 E CB 1.346 30.992 29.700 -0.089 0.000 1.210 31 E HN 0.438 nan 8.360 nan 0.000 0.411 32 F N -1.376 118.576 119.950 0.004 0.000 2.741 32 F HA 0.865 5.398 4.527 0.010 0.000 0.313 32 F C -1.370 174.405 175.800 -0.042 0.000 1.153 32 F CA -1.057 56.947 58.000 0.005 0.000 0.931 32 F CB 1.005 40.005 39.000 0.001 0.000 1.335 32 F HN 0.519 nan 8.300 nan 0.000 0.460 33 A N 0.618 123.533 122.820 0.157 0.000 2.583 33 A HA 0.838 5.164 4.320 0.011 0.000 0.292 33 A C -1.644 175.827 177.584 -0.188 0.000 1.045 33 A CA -0.521 51.465 52.037 -0.084 0.000 0.672 33 A CB 0.639 19.456 19.000 -0.305 0.000 1.283 33 A HN 2.047 nan 8.150 nan 0.000 0.419 34 A N 0.459 123.170 122.820 -0.182 0.000 2.327 34 A HA 0.699 5.025 4.320 0.011 0.000 0.283 34 A C -0.508 176.905 177.584 -0.285 0.000 1.127 34 A CA -0.068 51.884 52.037 -0.141 0.000 0.810 34 A CB -0.043 18.921 19.000 -0.060 0.000 1.066 34 A HN 0.956 nan 8.150 nan 0.000 0.492 35 H N 0.648 119.704 119.070 -0.024 0.000 2.823 35 H HA 0.514 5.076 4.556 0.010 0.000 0.332 35 H C -0.876 174.402 175.328 -0.082 0.000 0.980 35 H CA -0.298 55.717 56.048 -0.055 0.000 1.286 35 H CB 1.314 31.043 29.762 -0.055 0.000 1.541 35 H HN 0.769 nan 8.280 nan 0.000 0.521 36 E N 1.860 122.053 120.200 -0.011 0.000 2.367 36 E HA 0.578 4.934 4.350 0.011 0.000 0.273 36 E C -1.051 175.467 176.600 -0.136 0.000 0.903 36 E CA -1.119 55.242 56.400 -0.064 0.000 0.764 36 E CB 3.321 32.994 29.700 -0.044 0.000 1.252 36 E HN 0.145 nan 8.360 nan 0.000 0.446 37 V N 2.561 122.368 119.914 -0.178 0.000 2.604 37 V HA 0.182 4.308 4.120 0.011 0.000 0.305 37 V C -0.072 175.958 176.094 -0.107 0.000 1.043 37 V CA -0.463 61.688 62.300 -0.249 0.000 0.888 37 V CB 1.587 33.099 31.823 -0.519 0.000 0.995 37 V HN 0.614 nan 8.190 nan 0.000 0.429 38 L N 2.873 124.060 121.223 -0.060 0.000 2.425 38 L HA 0.342 4.688 4.340 0.011 0.000 0.215 38 L C 0.865 177.770 176.870 0.058 0.000 1.065 38 L CA 0.894 55.736 54.840 0.004 0.000 0.842 38 L CB 0.296 42.359 42.059 0.007 0.000 1.033 38 L HN 0.870 nan 8.230 nan 0.000 0.474 39 S N -2.962 112.796 115.700 0.097 0.000 2.565 39 S HA 0.562 5.038 4.470 0.011 0.000 0.269 39 S C -2.004 172.794 174.600 0.330 0.000 1.153 39 S CA -0.761 57.555 58.200 0.193 0.000 0.835 39 S CB 1.910 65.209 63.200 0.165 0.000 1.122 39 S HN 0.067 nan 8.310 nan 0.000 0.462 40 W N 1.773 123.185 121.300 0.187 0.000 3.259 40 W HA 0.690 5.354 4.660 0.007 0.000 0.331 40 W C -2.566 174.107 176.519 0.258 0.000 1.144 40 W CA -1.449 56.050 57.345 0.257 0.000 1.227 40 W CB 1.346 30.994 29.460 0.315 0.000 1.371 40 W HN 0.864 nan 8.180 nan 0.000 0.491 41 Y N 7.055 127.573 120.300 0.363 0.000 2.462 41 Y HA 0.730 5.286 4.550 0.010 0.000 0.346 41 Y C -2.069 173.892 175.900 0.102 0.000 0.976 41 Y CA -1.835 56.341 58.100 0.127 0.000 1.044 41 Y CB 1.525 40.065 38.460 0.133 0.000 1.230 41 Y HN 0.271 nan 8.280 nan 0.000 0.455 42 F N 5.600 124.814 119.950 -1.227 0.000 2.591 42 F HA 0.532 5.065 4.527 0.009 0.000 0.309 42 F C -1.923 173.430 175.800 -0.745 0.000 1.098 42 F CA -0.510 56.998 58.000 -0.820 0.000 0.937 42 F CB 1.445 40.053 39.000 -0.653 0.000 1.250 42 F HN 0.726 nan 8.300 nan 0.000 0.447 43 H N 2.662 120.939 119.070 -1.321 0.000 2.877 43 H HA 0.638 5.200 4.556 0.010 0.000 0.347 43 H C -1.546 173.256 175.328 -0.877 0.000 1.042 43 H CA -0.259 55.327 56.048 -0.771 0.000 1.276 43 H CB 1.714 31.313 29.762 -0.272 0.000 1.681 43 H HN 0.666 nan 8.280 nan 0.000 0.521 44 S N 3.634 118.721 115.700 -1.022 0.000 2.634 44 S HA 0.695 5.172 4.470 0.011 0.000 0.296 44 S C -1.046 173.216 174.600 -0.564 0.000 1.104 44 S CA -0.971 56.867 58.200 -0.603 0.000 0.920 44 S CB 2.386 65.473 63.200 -0.189 0.000 1.111 44 S HN 0.777 nan 8.310 nan 0.000 0.493 45 E N 0.426 120.456 120.200 -0.284 0.000 2.321 45 E HA 0.593 4.950 4.350 0.011 0.000 0.281 45 E C -1.989 174.548 176.600 -0.106 0.000 0.910 45 E CA -0.995 55.304 56.400 -0.168 0.000 0.770 45 E CB 1.504 31.173 29.700 -0.051 0.000 1.225 45 E HN 0.492 nan 8.360 nan 0.000 0.417 46 L N 2.279 123.445 121.223 -0.096 0.000 2.376 46 L HA 0.735 5.081 4.340 0.011 0.000 0.275 46 L C -0.899 175.931 176.870 -0.066 0.000 0.987 46 L CA -0.344 54.440 54.840 -0.092 0.000 0.828 46 L CB 1.651 43.629 42.059 -0.135 0.000 1.249 46 L HN 0.822 nan 8.230 nan 0.000 0.409 47 A N 3.226 126.016 122.820 -0.051 0.000 2.407 47 A HA 0.824 5.151 4.320 0.011 0.000 0.248 47 A C 0.391 177.952 177.584 -0.038 0.000 1.082 47 A CA 0.586 52.602 52.037 -0.035 0.000 0.785 47 A CB 0.159 19.143 19.000 -0.027 0.000 1.020 47 A HN 1.199 nan 8.150 nan 0.000 0.489 48 G N 0.000 108.784 108.800 -0.027 0.000 0.000 48 G HA2 0.000 3.966 3.960 0.011 0.000 0.000 48 G HA3 0.000 3.966 3.960 0.011 0.000 0.000 48 G CA 0.000 45.086 45.100 -0.023 0.000 0.000 48 G HN 0.000 nan 8.290 nan 0.000 0.000