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 2lal_1_D 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 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.057 176.094 -0.062 0.000 1.182 1 V CA 0.000 62.281 62.300 -0.032 0.000 1.235 1 V CB 0.000 31.805 31.823 -0.030 0.000 1.184 2 T N 4.431 118.943 114.554 -0.070 0.000 2.733 2 T HA 0.715 5.065 4.350 -0.000 0.000 0.294 2 T C 0.331 174.902 174.700 -0.214 0.000 0.956 2 T CA 0.234 62.238 62.100 -0.160 0.000 0.987 2 T CB 0.937 69.754 68.868 -0.086 0.000 0.920 2 T HN 1.414 nan 8.240 nan 0.000 0.470 3 S N 2.687 118.185 115.700 -0.336 0.000 2.532 3 S HA 0.778 5.248 4.470 -0.000 0.000 0.301 3 S C -1.406 172.861 174.600 -0.555 0.000 1.083 3 S CA -0.971 57.062 58.200 -0.278 0.000 1.025 3 S CB 1.000 64.133 63.200 -0.111 0.000 1.056 3 S HN 0.571 nan 8.310 nan 0.000 0.494 4 Y N 0.279 120.579 120.300 0.000 0.000 2.406 4 Y HA 0.682 5.232 4.550 -0.000 0.000 0.340 4 Y C 0.400 176.303 175.900 0.004 0.000 0.975 4 Y CA -0.776 57.324 58.100 0.001 0.000 1.056 4 Y CB 2.301 40.761 38.460 -0.001 0.000 1.210 4 Y HN 0.866 nan 8.280 nan 0.000 0.448 5 T N 3.159 117.796 114.554 0.138 0.000 2.876 5 T HA 0.737 5.087 4.350 -0.000 0.000 0.289 5 T C -1.931 172.815 174.700 0.077 0.000 1.014 5 T CA -0.599 61.554 62.100 0.088 0.000 0.986 5 T CB 1.190 70.088 68.868 0.051 0.000 1.021 5 T HN 0.553 nan 8.240 nan 0.000 0.458 6 L N 4.250 125.510 121.223 0.061 0.000 2.408 6 L HA 0.671 5.010 4.340 -0.000 0.000 0.268 6 L C -1.227 175.664 176.870 0.035 0.000 0.986 6 L CA -0.456 54.411 54.840 0.044 0.000 0.820 6 L CB 2.083 44.165 42.059 0.040 0.000 1.303 6 L HN 0.786 nan 8.230 nan 0.000 0.411 7 N N 3.341 122.058 118.700 0.028 0.000 2.269 7 N HA 0.601 5.341 4.740 -0.000 0.000 0.304 7 N C -1.427 174.094 175.510 0.019 0.000 1.072 7 N CA -0.606 52.457 53.050 0.022 0.000 0.802 7 N CB 2.497 40.995 38.487 0.019 0.000 1.348 7 N HN 0.502 nan 8.380 nan 0.000 0.484 8 E N 0.586 120.796 120.200 0.017 0.000 2.375 8 E HA 0.251 4.601 4.350 -0.000 0.000 0.280 8 E C -1.631 174.977 176.600 0.013 0.000 0.972 8 E CA -0.596 55.812 56.400 0.014 0.000 0.782 8 E CB 1.749 31.458 29.700 0.015 0.000 1.229 8 E HN 0.161 nan 8.360 nan 0.000 0.439 9 V N 3.555 123.475 119.914 0.010 0.000 2.479 9 V HA 0.268 4.388 4.120 -0.000 0.000 0.281 9 V C -0.327 175.773 176.094 0.009 0.000 1.031 9 V CA -0.172 62.133 62.300 0.008 0.000 1.038 9 V CB 0.828 32.654 31.823 0.006 0.000 0.981 9 V HN 0.489 nan 8.190 nan 0.000 0.478 10 V N 7.949 127.869 119.914 0.010 0.000 2.407 10 V HA 0.375 4.495 4.120 -0.000 0.000 0.291 10 V C -1.958 174.140 176.094 0.008 0.000 1.018 10 V CA -1.412 60.894 62.300 0.010 0.000 0.842 10 V CB 1.818 33.649 31.823 0.014 0.000 0.996 10 V HN 0.833 nan 8.190 nan 0.000 0.426 11 P HA 0.312 nan 4.420 nan 0.000 0.247 11 P C 1.005 178.307 177.300 0.003 0.000 1.756 11 P CA -0.230 62.872 63.100 0.003 0.000 1.117 11 P CB 0.893 32.594 31.700 0.003 0.000 1.869 12 L N 1.353 122.578 121.223 0.003 0.000 2.013 12 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 12 L C 2.417 179.287 176.870 -0.001 0.000 1.073 12 L CA 1.589 56.431 54.840 0.003 0.000 0.753 12 L CB -0.408 41.652 42.059 0.001 0.000 0.890 12 L HN 0.321 nan 8.230 nan 0.000 0.432 13 K N -0.132 120.264 120.400 -0.007 0.000 2.173 13 K HA -0.223 4.097 4.320 -0.000 0.000 0.207 13 K C 1.325 177.924 176.600 -0.002 0.000 1.046 13 K CA 1.603 57.884 56.287 -0.009 0.000 0.929 13 K CB -0.153 32.340 32.500 -0.011 0.000 0.720 13 K HN 0.471 nan 8.250 nan 0.000 0.453 14 D N -0.616 119.784 120.400 0.001 0.000 2.360 14 D HA -0.012 4.628 4.640 -0.000 0.000 0.210 14 D C 1.573 177.877 176.300 0.007 0.000 1.047 14 D CA 0.304 54.306 54.000 0.004 0.000 0.854 14 D CB 0.630 41.432 40.800 0.004 0.000 0.936 14 D HN 0.006 nan 8.370 nan 0.000 0.514 15 V N 0.240 120.159 119.914 0.007 0.000 2.854 15 V HA 0.059 4.179 4.120 -0.000 0.000 0.236 15 V C 1.059 177.160 176.094 0.013 0.000 1.157 15 V CA 0.205 62.511 62.300 0.010 0.000 1.187 15 V CB 0.555 32.384 31.823 0.011 0.000 0.949 15 V HN 0.012 nan 8.190 nan 0.000 0.488 16 V N -1.450 118.472 119.914 0.013 0.000 2.975 16 V HA 0.694 4.814 4.120 -0.000 0.000 0.318 16 V C -2.600 173.505 176.094 0.019 0.000 1.077 16 V CA -2.175 60.136 62.300 0.018 0.000 1.000 16 V CB 0.773 32.607 31.823 0.017 0.000 1.066 16 V HN 0.231 nan 8.190 nan 0.000 0.452 17 P HA 0.343 nan 4.420 nan 0.000 0.275 17 P C 0.575 177.894 177.300 0.031 0.000 1.266 17 P CA -0.383 62.745 63.100 0.047 0.000 0.793 17 P CB 0.513 32.258 31.700 0.076 0.000 1.074 18 E N -0.763 119.456 120.200 0.032 0.000 2.110 18 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 18 E C -0.159 176.320 176.600 -0.202 0.000 0.988 18 E CA 1.214 57.563 56.400 -0.084 0.000 0.804 18 E CB -0.129 29.530 29.700 -0.069 0.000 0.745 18 E HN 0.447 nan 8.360 nan 0.000 0.458 19 W N 0.844 122.148 121.300 0.006 0.000 2.551 19 W HA 0.385 5.045 4.660 -0.000 0.000 0.330 19 W C -0.406 176.112 176.519 -0.003 0.000 1.063 19 W CA -0.775 56.572 57.345 0.002 0.000 1.222 19 W CB 1.558 31.017 29.460 -0.002 0.000 1.349 19 W HN -0.233 nan 8.180 nan 0.000 0.536 20 V N 0.311 120.357 119.914 0.219 0.000 3.114 20 V HA 0.672 4.792 4.120 -0.000 0.000 0.308 20 V C -0.748 175.397 176.094 0.086 0.000 1.168 20 V CA -1.853 60.513 62.300 0.111 0.000 1.015 20 V CB 2.021 33.875 31.823 0.052 0.000 1.050 20 V HN 0.588 nan 8.190 nan 0.000 0.433 21 R N 1.745 122.269 120.500 0.039 0.000 2.532 21 R HA 0.769 5.109 4.340 -0.000 0.000 0.295 21 R C -0.464 175.814 176.300 -0.037 0.000 0.968 21 R CA -0.671 55.426 56.100 -0.005 0.000 0.916 21 R CB 1.969 32.270 30.300 0.001 0.000 1.124 21 R HN 0.955 nan 8.270 nan 0.000 0.463 22 I N -1.001 119.518 120.570 -0.085 0.000 2.498 22 I HA 0.891 5.061 4.170 -0.000 0.000 0.301 22 I C 0.051 176.129 176.117 -0.066 0.000 0.984 22 I CA -0.366 60.876 61.300 -0.098 0.000 1.204 22 I CB 2.077 39.962 38.000 -0.192 0.000 1.362 22 I HN 0.684 nan 8.210 nan 0.000 0.471 23 G N 3.800 112.467 108.800 -0.221 0.000 2.340 23 G HA2 0.509 4.469 3.960 -0.000 0.000 0.299 23 G HA3 0.509 4.469 3.960 -0.000 0.000 0.299 23 G C -1.961 172.558 174.900 -0.635 0.000 1.291 23 G CA -0.737 44.131 45.100 -0.388 0.000 0.841 23 G HN 0.536 nan 8.290 nan 0.000 0.500 24 F N -0.123 119.718 119.950 -0.181 0.000 2.579 24 F HA 0.872 5.399 4.527 -0.000 0.000 0.324 24 F C 0.537 176.276 175.800 -0.102 0.000 1.058 24 F CA -0.904 56.983 58.000 -0.187 0.000 0.944 24 F CB 2.611 41.444 39.000 -0.278 0.000 1.245 24 F HN 0.481 nan 8.300 nan 0.000 0.477 25 S N 0.550 116.329 115.700 0.131 0.000 2.540 25 S HA 0.917 5.387 4.470 -0.000 0.000 0.275 25 S C -1.413 173.209 174.600 0.036 0.000 1.123 25 S CA -0.369 57.867 58.200 0.060 0.000 0.907 25 S CB 1.410 64.631 63.200 0.036 0.000 1.081 25 S HN 0.962 nan 8.310 nan 0.000 0.476 26 A N 2.048 124.879 122.820 0.019 0.000 2.539 26 A HA 0.931 5.251 4.320 -0.000 0.000 0.296 26 A C -0.530 177.060 177.584 0.010 0.000 1.073 26 A CA -0.639 51.401 52.037 0.005 0.000 0.700 26 A CB 1.641 20.634 19.000 -0.012 0.000 1.296 26 A HN 1.044 nan 8.150 nan 0.000 0.405 27 T N -1.398 113.164 114.554 0.013 0.000 2.883 27 T HA 0.820 5.170 4.350 -0.000 0.000 0.301 27 T C -0.193 174.526 174.700 0.032 0.000 1.158 27 T CA -0.040 62.072 62.100 0.019 0.000 1.007 27 T CB 1.412 70.290 68.868 0.017 0.000 1.186 27 T HN 1.601 nan 8.240 nan 0.000 0.499 28 T N -1.279 113.303 114.554 0.048 0.000 2.942 28 T HA 0.878 5.228 4.350 -0.000 0.000 0.289 28 T C 0.531 175.277 174.700 0.076 0.000 1.044 28 T CA -0.190 61.961 62.100 0.085 0.000 1.023 28 T CB 1.638 70.588 68.868 0.137 0.000 1.123 28 T HN 1.117 nan 8.240 nan 0.000 0.512 29 G N -0.289 108.567 108.800 0.093 0.000 3.377 29 G HA2 0.585 4.545 3.960 -0.000 0.000 0.182 29 G HA3 0.585 4.545 3.960 -0.000 0.000 0.182 29 G C 1.062 176.027 174.900 0.108 0.000 1.166 29 G CA -0.092 45.049 45.100 0.068 0.000 0.771 29 G HN 0.984 nan 8.290 nan 0.000 0.701 30 A N -0.516 122.351 122.820 0.079 0.000 1.970 30 A HA 0.321 4.641 4.320 -0.000 0.000 0.216 30 A C 1.036 178.664 177.584 0.074 0.000 1.170 30 A CA 1.045 53.139 52.037 0.095 0.000 0.645 30 A CB -0.290 18.734 19.000 0.040 0.000 0.816 30 A HN 0.517 nan 8.150 nan 0.000 0.447 31 E N -1.265 118.924 120.200 -0.018 0.000 2.250 31 E HA 0.564 4.914 4.350 -0.000 0.000 0.269 31 E C -0.798 175.763 176.600 -0.067 0.000 1.018 31 E CA -0.536 55.746 56.400 -0.197 0.000 0.873 31 E CB 1.211 30.799 29.700 -0.188 0.000 1.134 31 E HN 0.461 nan 8.360 nan 0.000 0.403 32 F N -0.846 119.097 119.950 -0.012 0.000 2.713 32 F HA 0.861 5.387 4.527 -0.000 0.000 0.311 32 F C -1.425 174.366 175.800 -0.015 0.000 1.141 32 F CA -1.256 56.736 58.000 -0.013 0.000 0.939 32 F CB 0.921 39.915 39.000 -0.010 0.000 1.325 32 F HN 0.523 nan 8.300 nan 0.000 0.453 33 A N 0.790 123.819 122.820 0.349 0.000 2.597 33 A HA 0.871 5.191 4.320 -0.000 0.000 0.292 33 A C -1.703 175.956 177.584 0.125 0.000 1.057 33 A CA -0.503 51.652 52.037 0.196 0.000 0.674 33 A CB 0.791 19.833 19.000 0.070 0.000 1.278 33 A HN 2.070 nan 8.150 nan 0.000 0.416 34 A N 0.414 123.282 122.820 0.081 0.000 2.309 34 A HA 0.699 5.019 4.320 -0.000 0.000 0.298 34 A C -0.279 177.311 177.584 0.010 0.000 1.165 34 A CA -0.155 51.904 52.037 0.036 0.000 0.821 34 A CB 0.508 19.526 19.000 0.030 0.000 1.102 34 A HN 0.764 nan 8.150 nan 0.000 0.500 35 Q N 0.727 120.522 119.800 -0.008 0.000 2.310 35 Q HA 0.516 4.856 4.340 -0.000 0.000 0.270 35 Q C -0.866 175.099 176.000 -0.057 0.000 1.025 35 Q CA -0.270 55.508 55.803 -0.042 0.000 0.772 35 Q CB 1.936 30.647 28.738 -0.044 0.000 1.253 35 Q HN 0.861 nan 8.270 nan 0.000 0.450 36 E N 0.609 120.759 120.200 -0.084 0.000 2.375 36 E HA 0.627 4.977 4.350 -0.000 0.000 0.280 36 E C -1.545 174.999 176.600 -0.093 0.000 0.972 36 E CA -0.874 55.495 56.400 -0.053 0.000 0.782 36 E CB 1.454 31.179 29.700 0.042 0.000 1.229 36 E HN 0.276 nan 8.360 nan 0.000 0.439 37 V N 2.755 122.635 119.914 -0.058 0.000 2.588 37 V HA 0.272 4.392 4.120 -0.000 0.000 0.304 37 V C 0.176 176.369 176.094 0.165 0.000 1.042 37 V CA -0.494 61.722 62.300 -0.140 0.000 0.877 37 V CB 1.460 33.006 31.823 -0.462 0.000 0.996 37 V HN 0.836 nan 8.190 nan 0.000 0.425 38 H N 2.002 121.023 119.070 -0.081 0.000 2.639 38 H HA 0.245 4.801 4.556 -0.000 0.000 0.267 38 H C 0.653 176.003 175.328 0.036 0.000 0.958 38 H CA 0.530 56.569 56.048 -0.016 0.000 1.221 38 H CB 1.170 30.925 29.762 -0.012 0.000 1.446 38 H HN 0.685 nan 8.280 nan 0.000 0.512 39 S N -0.748 115.069 115.700 0.194 0.000 2.565 39 S HA 0.329 4.799 4.470 -0.000 0.000 0.269 39 S C -2.143 172.652 174.600 0.324 0.000 1.153 39 S CA -1.007 57.322 58.200 0.216 0.000 0.835 39 S CB 2.663 65.969 63.200 0.176 0.000 1.122 39 S HN 0.270 nan 8.310 nan 0.000 0.462 40 W N 2.247 123.632 121.300 0.140 0.000 3.439 40 W HA 0.708 5.368 4.660 -0.000 0.000 0.323 40 W C -1.169 175.452 176.519 0.170 0.000 1.174 40 W CA -0.313 57.154 57.345 0.202 0.000 1.224 40 W CB 1.670 31.296 29.460 0.276 0.000 1.348 40 W HN 1.364 nan 8.180 nan 0.000 0.498 41 S N 4.441 120.395 115.700 0.422 0.000 2.627 41 S HA 0.904 5.374 4.470 -0.000 0.000 0.283 41 S C -1.800 172.891 174.600 0.151 0.000 1.127 41 S CA -0.598 57.674 58.200 0.119 0.000 0.863 41 S CB 2.778 66.048 63.200 0.116 0.000 1.121 41 S HN 0.650 nan 8.310 nan 0.000 0.479 42 F N 1.482 121.355 119.950 -0.128 0.000 2.622 42 F HA 0.624 5.150 4.527 -0.000 0.000 0.318 42 F C -1.376 174.375 175.800 -0.082 0.000 1.135 42 F CA -0.353 57.581 58.000 -0.110 0.000 1.015 42 F CB 1.650 40.492 39.000 -0.263 0.000 1.275 42 F HN 0.963 nan 8.300 nan 0.000 0.457 43 N N 3.362 121.643 118.700 -0.698 0.000 2.258 43 N HA 0.698 5.438 4.740 -0.000 0.000 0.299 43 N C -1.987 173.040 175.510 -0.804 0.000 1.047 43 N CA -0.249 52.467 53.050 -0.557 0.000 0.814 43 N CB 2.138 40.464 38.487 -0.267 0.000 1.413 43 N HN 0.535 nan 8.380 nan 0.000 0.478 44 S N 1.775 117.198 115.700 -0.462 0.000 2.548 44 S HA 0.371 4.841 4.470 -0.000 0.000 0.276 44 S C -1.920 172.611 174.600 -0.116 0.000 1.129 44 S CA -0.533 57.510 58.200 -0.262 0.000 0.931 44 S CB 1.245 64.417 63.200 -0.047 0.000 1.068 44 S HN 0.592 nan 8.310 nan 0.000 0.480 45 Q N 3.327 123.068 119.800 -0.097 0.000 2.397 45 Q HA 0.353 4.693 4.340 -0.000 0.000 0.260 45 Q C -1.824 174.139 176.000 -0.063 0.000 1.002 45 Q CA -0.637 55.124 55.803 -0.070 0.000 0.716 45 Q CB 1.603 30.299 28.738 -0.070 0.000 1.258 45 Q HN 0.598 nan 8.270 nan 0.000 0.477 46 L N 3.362 124.547 121.223 -0.062 0.000 2.255 46 L HA 0.683 5.023 4.340 -0.000 0.000 0.289 46 L C 0.240 177.078 176.870 -0.054 0.000 1.046 46 L CA 1.081 55.879 54.840 -0.070 0.000 0.816 46 L CB 0.808 42.806 42.059 -0.102 0.000 1.197 46 L HN 0.746 nan 8.230 nan 0.000 0.427 47 G N 0.000 108.772 108.800 -0.046 0.000 0.000 47 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 47 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 47 G CA 0.000 45.079 45.100 -0.035 0.000 0.000 47 G HN 0.000 nan 8.290 nan 0.000 0.000