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 1lgb_1_B DATA FIRST_RESID 2 DATA SEQUENCE TSYTLNEVVP LKEFVPEWVR IGFSATTGAE FAAHEVLSWY FNSELAV 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 62.018 62.100 -0.136 0.000 1.349 2 T CB 0.000 68.735 68.868 -0.221 0.000 0.612 3 S N 0.428 115.965 115.700 -0.271 0.000 2.568 3 S HA 0.827 5.297 4.470 -0.000 0.000 0.293 3 S C -1.752 172.639 174.600 -0.349 0.000 1.089 3 S CA -0.860 57.242 58.200 -0.164 0.000 0.945 3 S CB 0.957 64.125 63.200 -0.053 0.000 1.077 3 S HN 0.680 nan 8.310 nan 0.000 0.485 4 Y N 0.349 120.663 120.300 0.024 0.000 2.406 4 Y HA 0.641 5.191 4.550 -0.000 0.000 0.340 4 Y C 0.373 176.289 175.900 0.026 0.000 0.975 4 Y CA -0.661 57.452 58.100 0.022 0.000 1.056 4 Y CB 2.191 40.664 38.460 0.022 0.000 1.210 4 Y HN 0.548 nan 8.280 nan 0.000 0.448 5 T N 3.678 118.324 114.554 0.153 0.000 2.883 5 T HA 0.800 5.150 4.350 -0.000 0.000 0.296 5 T C -1.427 173.323 174.700 0.083 0.000 1.117 5 T CA -0.786 61.376 62.100 0.103 0.000 1.006 5 T CB 1.878 70.787 68.868 0.068 0.000 1.191 5 T HN 0.289 nan 8.240 nan 0.000 0.508 6 L N 2.317 123.581 121.223 0.068 0.000 2.434 6 L HA 0.581 4.921 4.340 -0.000 0.000 0.260 6 L C -0.906 175.992 176.870 0.046 0.000 0.983 6 L CA -0.674 54.198 54.840 0.054 0.000 0.820 6 L CB 2.218 44.307 42.059 0.050 0.000 1.361 6 L HN 0.588 nan 8.230 nan 0.000 0.410 7 N N 1.939 120.662 118.700 0.039 0.000 2.336 7 N HA 0.613 5.353 4.740 -0.000 0.000 0.290 7 N C -1.485 174.045 175.510 0.033 0.000 1.058 7 N CA -0.625 52.446 53.050 0.035 0.000 0.865 7 N CB 3.067 41.572 38.487 0.030 0.000 1.581 7 N HN 0.524 nan 8.380 nan 0.000 0.480 8 E N 0.810 121.030 120.200 0.035 0.000 2.354 8 E HA 0.232 4.581 4.350 -0.000 0.000 0.283 8 E C -1.668 174.956 176.600 0.041 0.000 0.938 8 E CA -0.599 55.822 56.400 0.036 0.000 0.777 8 E CB 1.729 31.451 29.700 0.037 0.000 1.222 8 E HN 0.223 nan 8.360 nan 0.000 0.423 9 V N 4.026 123.964 119.914 0.040 0.000 2.397 9 V HA 0.254 4.374 4.120 -0.000 0.000 0.262 9 V C -0.271 175.862 176.094 0.065 0.000 1.047 9 V CA -0.343 61.982 62.300 0.041 0.000 1.003 9 V CB 0.628 32.470 31.823 0.031 0.000 1.037 9 V HN 0.503 nan 8.190 nan 0.000 0.480 10 V N 8.496 128.453 119.914 0.072 0.000 2.326 10 V HA 0.335 4.455 4.120 -0.000 0.000 0.281 10 V C -1.695 174.447 176.094 0.080 0.000 1.015 10 V CA -1.376 61.000 62.300 0.126 0.000 0.823 10 V CB 2.158 34.064 31.823 0.139 0.000 1.009 10 V HN 0.798 nan 8.190 nan 0.000 0.436 11 P HA 0.082 nan 4.420 nan 0.000 0.249 11 P C 1.105 178.274 177.300 -0.218 0.000 1.737 11 P CA -0.126 62.888 63.100 -0.144 0.000 1.128 11 P CB 0.691 32.232 31.700 -0.265 0.000 1.942 12 L N 2.428 123.617 121.223 -0.057 0.000 1.978 12 L HA -0.223 4.116 4.340 -0.000 0.000 0.218 12 L C 2.406 179.227 176.870 -0.082 0.000 1.075 12 L CA 2.147 56.984 54.840 -0.005 0.000 0.767 12 L CB -0.940 41.127 42.059 0.013 0.000 0.890 12 L HN 0.339 nan 8.230 nan 0.000 0.434 13 K N -0.160 120.172 120.400 -0.114 0.000 2.107 13 K HA -0.308 4.012 4.320 -0.000 0.000 0.211 13 K C 1.890 178.394 176.600 -0.160 0.000 1.049 13 K CA 2.353 58.569 56.287 -0.119 0.000 0.927 13 K CB -0.078 32.352 32.500 -0.117 0.000 0.714 13 K HN 0.186 nan 8.250 nan 0.000 0.452 14 E N -0.707 119.303 120.200 -0.316 0.000 2.204 14 E HA -0.124 4.226 4.350 -0.000 0.000 0.194 14 E C 1.382 177.780 176.600 -0.337 0.000 0.989 14 E CA 1.330 57.472 56.400 -0.430 0.000 0.824 14 E CB 0.010 29.270 29.700 -0.733 0.000 0.756 14 E HN 0.359 nan 8.360 nan 0.000 0.477 15 F N -0.677 119.269 119.950 -0.006 0.000 2.383 15 F HA 0.199 4.726 4.527 -0.000 0.000 0.287 15 F C 0.877 176.676 175.800 -0.001 0.000 1.069 15 F CA 0.254 58.253 58.000 -0.003 0.000 1.402 15 F CB -0.228 38.771 39.000 -0.002 0.000 1.116 15 F HN -0.097 nan 8.300 nan 0.000 0.549 16 V N -0.756 119.258 119.914 0.168 0.000 2.555 16 V HA 0.628 4.747 4.120 -0.000 0.000 0.302 16 V C -2.410 173.714 176.094 0.051 0.000 1.038 16 V CA -2.465 59.895 62.300 0.100 0.000 0.887 16 V CB 1.288 33.163 31.823 0.088 0.000 0.991 16 V HN -0.121 nan 8.190 nan 0.000 0.434 17 P HA -0.036 nan 4.420 nan 0.000 0.274 17 P C 0.879 178.181 177.300 0.003 0.000 1.224 17 P CA 0.474 63.600 63.100 0.043 0.000 0.803 17 P CB 0.477 32.225 31.700 0.080 0.000 0.876 18 E N -0.554 119.633 120.200 -0.022 0.000 2.047 18 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 18 E C -0.253 176.171 176.600 -0.294 0.000 0.987 18 E CA 0.745 57.041 56.400 -0.174 0.000 0.799 18 E CB 0.021 29.608 29.700 -0.189 0.000 0.752 18 E HN 0.377 nan 8.360 nan 0.000 0.449 19 W N 1.123 122.429 121.300 0.011 0.000 2.349 19 W HA 0.353 5.013 4.660 0.000 0.000 0.309 19 W C -0.797 175.729 176.519 0.011 0.000 1.083 19 W CA -0.853 56.499 57.345 0.011 0.000 1.224 19 W CB 1.529 30.994 29.460 0.007 0.000 1.256 19 W HN -0.175 nan 8.180 nan 0.000 0.461 20 V N 1.277 121.339 119.914 0.245 0.000 2.841 20 V HA 0.649 4.769 4.120 -0.000 0.000 0.310 20 V C -0.484 175.683 176.094 0.121 0.000 1.090 20 V CA -1.850 60.537 62.300 0.144 0.000 0.930 20 V CB 1.818 33.688 31.823 0.078 0.000 1.014 20 V HN 0.555 nan 8.190 nan 0.000 0.425 21 R N 3.210 123.752 120.500 0.070 0.000 2.486 21 R HA 0.792 5.132 4.340 -0.000 0.000 0.286 21 R C -0.469 175.818 176.300 -0.022 0.000 0.999 21 R CA -0.608 55.507 56.100 0.025 0.000 0.993 21 R CB 1.876 32.192 30.300 0.026 0.000 1.084 21 R HN 0.936 nan 8.270 nan 0.000 0.487 22 I N -1.294 119.223 120.570 -0.089 0.000 2.530 22 I HA 0.839 5.009 4.170 -0.000 0.000 0.297 22 I C 0.011 176.110 176.117 -0.029 0.000 1.011 22 I CA -0.752 60.474 61.300 -0.125 0.000 1.107 22 I CB 2.237 40.033 38.000 -0.340 0.000 1.285 22 I HN 0.644 nan 8.210 nan 0.000 0.436 23 G N 3.916 112.662 108.800 -0.090 0.000 2.682 23 G HA2 0.682 4.642 3.960 -0.000 0.000 0.290 23 G HA3 0.682 4.642 3.960 -0.000 0.000 0.290 23 G C -1.975 172.714 174.900 -0.352 0.000 1.425 23 G CA -0.621 44.410 45.100 -0.114 0.000 0.807 23 G HN 0.432 nan 8.290 nan 0.000 0.482 24 F N 0.610 120.455 119.950 -0.174 0.000 2.443 24 F HA 0.779 5.306 4.527 -0.000 0.000 0.335 24 F C 0.628 176.344 175.800 -0.140 0.000 1.104 24 F CA -0.645 57.221 58.000 -0.224 0.000 1.013 24 F CB 2.436 41.218 39.000 -0.362 0.000 1.136 24 F HN 0.430 nan 8.300 nan 0.000 0.470 25 S N 2.341 118.094 115.700 0.089 0.000 2.562 25 S HA 0.879 5.349 4.470 -0.000 0.000 0.274 25 S C -1.344 173.225 174.600 -0.053 0.000 1.160 25 S CA -0.308 57.898 58.200 0.009 0.000 0.933 25 S CB 0.962 64.157 63.200 -0.009 0.000 1.100 25 S HN 1.000 nan 8.310 nan 0.000 0.468 26 A N 2.616 125.377 122.820 -0.100 0.000 2.486 26 A HA 1.029 5.349 4.320 -0.000 0.000 0.289 26 A C -0.060 177.446 177.584 -0.129 0.000 1.176 26 A CA -0.409 51.486 52.037 -0.237 0.000 0.757 26 A CB 1.474 20.198 19.000 -0.460 0.000 1.337 26 A HN 1.487 nan 8.150 nan 0.000 0.423 27 T N -2.416 112.060 114.554 -0.130 0.000 2.731 27 T HA 0.831 5.181 4.350 -0.000 0.000 0.300 27 T C -0.829 173.926 174.700 0.091 0.000 1.283 27 T CA -0.125 61.973 62.100 -0.002 0.000 1.005 27 T CB 1.371 70.235 68.868 -0.007 0.000 1.420 27 T HN 1.580 nan 8.240 nan 0.000 0.503 28 T N -1.461 113.152 114.554 0.099 0.000 3.105 28 T HA 0.741 5.091 4.350 -0.000 0.000 0.321 28 T C 0.305 175.074 174.700 0.115 0.000 1.135 28 T CA -0.437 61.753 62.100 0.150 0.000 1.053 28 T CB 1.466 70.439 68.868 0.175 0.000 1.133 28 T HN 1.117 nan 8.240 nan 0.000 0.463 29 G N 0.843 109.714 108.800 0.117 0.000 3.271 29 G HA2 0.615 4.575 3.960 -0.000 0.000 0.174 29 G HA3 0.615 4.575 3.960 -0.000 0.000 0.174 29 G C 0.643 175.609 174.900 0.110 0.000 1.385 29 G CA -0.391 44.761 45.100 0.086 0.000 0.979 29 G HN 1.115 nan 8.290 nan 0.000 0.610 30 A N -0.264 122.598 122.820 0.070 0.000 2.543 30 A HA 0.562 4.882 4.320 -0.000 0.000 0.258 30 A C 0.358 177.958 177.584 0.027 0.000 1.391 30 A CA 0.377 52.453 52.037 0.064 0.000 1.066 30 A CB -0.699 18.320 19.000 0.032 0.000 0.972 30 A HN 0.458 nan 8.150 nan 0.000 0.560 31 E N -1.614 118.613 120.200 0.045 0.000 2.411 31 E HA 0.518 4.868 4.350 -0.000 0.000 0.279 31 E C -1.419 175.186 176.600 0.008 0.000 1.132 31 E CA -0.572 55.738 56.400 -0.149 0.000 0.876 31 E CB 1.554 31.174 29.700 -0.133 0.000 1.335 31 E HN 0.417 nan 8.360 nan 0.000 0.436 32 F N -0.960 118.989 119.950 -0.001 0.000 3.169 32 F HA 0.943 5.470 4.527 -0.000 0.000 0.325 32 F C -1.380 174.393 175.800 -0.044 0.000 1.175 32 F CA -0.639 57.359 58.000 -0.003 0.000 0.887 32 F CB 0.872 39.867 39.000 -0.008 0.000 1.457 32 F HN 0.658 nan 8.300 nan 0.000 0.496 33 A N 0.136 123.106 122.820 0.251 0.000 2.522 33 A HA 0.784 5.104 4.320 -0.000 0.000 0.294 33 A C -1.817 175.630 177.584 -0.229 0.000 1.001 33 A CA -0.528 51.501 52.037 -0.014 0.000 0.642 33 A CB 0.254 19.160 19.000 -0.158 0.000 1.326 33 A HN 2.123 nan 8.150 nan 0.000 0.435 34 A N 1.065 123.730 122.820 -0.258 0.000 2.327 34 A HA 0.709 5.029 4.320 -0.000 0.000 0.283 34 A C -0.484 176.822 177.584 -0.462 0.000 1.127 34 A CA -0.256 51.625 52.037 -0.259 0.000 0.810 34 A CB 0.176 19.102 19.000 -0.124 0.000 1.066 34 A HN 0.796 nan 8.150 nan 0.000 0.492 35 H N 1.598 120.650 119.070 -0.029 0.000 2.658 35 H HA 0.477 5.033 4.556 -0.000 0.000 0.337 35 H C -0.930 174.345 175.328 -0.087 0.000 1.009 35 H CA -0.258 55.756 56.048 -0.056 0.000 1.231 35 H CB 1.421 31.153 29.762 -0.049 0.000 1.508 35 H HN 0.804 nan 8.280 nan 0.000 0.517 36 E N 1.827 122.014 120.200 -0.022 0.000 2.356 36 E HA 0.420 4.770 4.350 -0.000 0.000 0.275 36 E C -0.971 175.531 176.600 -0.163 0.000 0.904 36 E CA -0.942 55.406 56.400 -0.086 0.000 0.757 36 E CB 3.376 33.035 29.700 -0.069 0.000 1.232 36 E HN 0.124 nan 8.360 nan 0.000 0.442 37 V N 3.075 122.849 119.914 -0.233 0.000 2.459 37 V HA 0.165 4.285 4.120 -0.000 0.000 0.295 37 V C 0.107 176.087 176.094 -0.190 0.000 1.029 37 V CA -0.382 61.712 62.300 -0.342 0.000 0.874 37 V CB 1.476 32.894 31.823 -0.675 0.000 0.985 37 V HN 0.641 nan 8.190 nan 0.000 0.438 38 L N 3.530 124.671 121.223 -0.137 0.000 2.515 38 L HA 0.308 4.647 4.340 -0.000 0.000 0.223 38 L C 0.971 177.839 176.870 -0.003 0.000 1.079 38 L CA 0.956 55.764 54.840 -0.054 0.000 0.857 38 L CB 0.345 42.384 42.059 -0.033 0.000 1.050 38 L HN 0.891 nan 8.230 nan 0.000 0.476 39 S N -3.295 112.414 115.700 0.015 0.000 2.727 39 S HA 0.638 5.108 4.470 -0.000 0.000 0.278 39 S C -2.076 172.692 174.600 0.280 0.000 1.186 39 S CA -0.723 57.556 58.200 0.131 0.000 0.836 39 S CB 1.918 65.193 63.200 0.124 0.000 1.186 39 S HN 0.019 nan 8.310 nan 0.000 0.499 40 W N 0.429 121.821 121.300 0.153 0.000 4.071 40 W HA 0.604 5.264 4.660 -0.000 0.000 0.274 40 W C -2.803 173.906 176.519 0.316 0.000 1.278 40 W CA -0.929 56.568 57.345 0.252 0.000 1.258 40 W CB 0.905 30.532 29.460 0.278 0.000 1.236 40 W HN 0.866 nan 8.180 nan 0.000 0.530 41 Y N 5.733 126.276 120.300 0.404 0.000 2.545 41 Y HA 0.805 5.355 4.550 -0.000 0.000 0.348 41 Y C -1.890 174.081 175.900 0.118 0.000 1.002 41 Y CA -2.506 55.687 58.100 0.154 0.000 1.039 41 Y CB 1.816 40.379 38.460 0.171 0.000 1.271 41 Y HN 0.244 nan 8.280 nan 0.000 0.467 42 F N 6.213 125.779 119.950 -0.641 0.000 2.922 42 F HA 0.258 4.785 4.527 -0.000 0.000 0.341 42 F C -2.118 173.324 175.800 -0.596 0.000 1.140 42 F CA -0.586 57.047 58.000 -0.612 0.000 1.203 42 F CB 0.767 39.444 39.000 -0.540 0.000 1.491 42 F HN 0.623 nan 8.300 nan 0.000 0.670 43 N N 4.410 122.465 118.700 -1.074 0.000 2.399 43 N HA 0.575 5.315 4.740 -0.000 0.000 0.284 43 N C -1.865 173.167 175.510 -0.796 0.000 1.025 43 N CA -0.287 52.304 53.050 -0.765 0.000 0.885 43 N CB 1.925 40.099 38.487 -0.521 0.000 1.339 43 N HN 0.521 nan 8.380 nan 0.000 0.487 44 S N 2.135 117.425 115.700 -0.683 0.000 2.605 44 S HA 0.422 4.892 4.470 -0.000 0.000 0.308 44 S C -0.812 173.631 174.600 -0.261 0.000 1.113 44 S CA -0.886 57.014 58.200 -0.501 0.000 1.049 44 S CB 1.793 64.669 63.200 -0.540 0.000 1.001 44 S HN 0.572 nan 8.310 nan 0.000 0.480 45 E N 1.800 121.880 120.200 -0.200 0.000 2.171 45 E HA 0.514 4.864 4.350 -0.000 0.000 0.271 45 E C -1.441 175.089 176.600 -0.116 0.000 0.916 45 E CA -0.929 55.391 56.400 -0.133 0.000 0.774 45 E CB 2.026 31.662 29.700 -0.108 0.000 1.128 45 E HN 0.454 nan 8.360 nan 0.000 0.403 46 L N 2.407 123.568 121.223 -0.103 0.000 2.341 46 L HA 0.579 4.919 4.340 -0.000 0.000 0.278 46 L C -0.451 176.372 176.870 -0.077 0.000 1.005 46 L CA -0.421 54.359 54.840 -0.100 0.000 0.818 46 L CB 1.344 43.328 42.059 -0.125 0.000 1.259 46 L HN 0.688 nan 8.230 nan 0.000 0.418 47 A N 3.973 126.752 122.820 -0.069 0.000 2.267 47 A HA 0.877 5.197 4.320 -0.000 0.000 0.271 47 A C -0.088 177.468 177.584 -0.047 0.000 1.131 47 A CA 0.507 52.513 52.037 -0.053 0.000 0.818 47 A CB 0.422 19.393 19.000 -0.048 0.000 1.118 47 A HN 1.811 nan 8.150 nan 0.000 0.501 48 V N 0.000 119.892 119.914 -0.036 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