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 2dsq_1_I DATA FIRST_RESID 2 DATA SEQUENCE PETLcGAELV DALQFVcGDR GFYFNKXXXX XXXXXXXXXX GIVDEccFRS DATA SEQUENCE cDLRRLEMYc APL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.301 177.300 0.002 0.000 1.155 2 P CA 0.000 63.104 63.100 0.007 0.000 0.800 2 P CB 0.000 31.707 31.700 0.012 0.000 0.726 3 E N 0.735 120.933 120.200 -0.003 0.000 2.336 3 E HA 0.808 5.150 4.350 -0.013 0.000 0.267 3 E C -0.852 175.734 176.600 -0.024 0.000 0.906 3 E CA -0.755 55.638 56.400 -0.013 0.000 0.781 3 E CB 2.189 31.880 29.700 -0.015 0.000 1.261 3 E HN 0.469 8.829 8.360 0.000 0.000 0.436 4 T N -0.188 114.344 114.554 -0.038 0.000 2.916 4 T HA 0.715 5.057 4.350 -0.013 0.000 0.292 4 T C -0.423 174.228 174.700 -0.081 0.000 1.064 4 T CA -0.938 61.121 62.100 -0.067 0.000 1.011 4 T CB 1.101 69.920 68.868 -0.082 0.000 1.152 4 T HN 0.478 8.718 8.240 0.000 0.000 0.510 5 L N 0.949 122.105 121.223 -0.111 0.000 2.505 5 L HA 0.732 5.064 4.340 -0.013 0.000 0.259 5 L C -0.653 176.130 176.870 -0.145 0.000 0.952 5 L CA -0.662 54.113 54.840 -0.109 0.000 0.840 5 L CB 2.013 44.020 42.059 -0.086 0.000 1.358 5 L HN 1.314 9.544 8.230 0.000 0.000 0.409 6 c N 0.313 118.835 118.600 -0.130 0.000 3.279 6 c HA 0.927 5.489 4.570 -0.013 0.000 0.362 6 c C 0.561 174.606 174.090 -0.076 0.000 1.706 6 c CA -0.167 56.093 56.329 -0.114 0.000 1.128 6 c CB 0.567 42.979 42.510 -0.163 0.000 1.990 6 c HN 1.429 9.659 8.230 0.000 0.000 0.416 7 G N 0.466 109.233 108.800 -0.056 0.000 2.553 7 G HA2 0.262 4.214 3.960 -0.013 0.000 0.242 7 G HA3 0.262 4.214 3.960 -0.013 0.000 0.242 7 G C 1.003 175.902 174.900 -0.001 0.000 1.277 7 G CA 1.562 46.648 45.100 -0.024 0.000 0.910 7 G HN 2.601 10.891 8.290 0.000 0.000 0.576 8 A N -0.762 122.061 122.820 0.005 0.000 2.024 8 A HA 0.026 4.338 4.320 -0.013 0.000 0.220 8 A C 2.121 179.700 177.584 -0.009 0.000 1.164 8 A CA 2.515 54.560 52.037 0.014 0.000 0.643 8 A CB -0.489 18.517 19.000 0.010 0.000 0.806 8 A HN 0.776 8.926 8.150 0.000 0.000 0.451 9 E N -1.050 119.133 120.200 -0.028 0.000 2.072 9 E HA -0.118 4.224 4.350 -0.013 0.000 0.190 9 E C 1.913 178.477 176.600 -0.060 0.000 0.982 9 E CA 0.941 57.313 56.400 -0.047 0.000 0.803 9 E CB -0.185 29.483 29.700 -0.053 0.000 0.755 9 E HN 0.506 8.866 8.360 0.000 0.000 0.453 10 L N 0.752 121.940 121.223 -0.059 0.000 2.017 10 L HA -0.167 4.165 4.340 -0.013 0.000 0.208 10 L C 2.192 178.992 176.870 -0.117 0.000 1.073 10 L CA 1.448 56.240 54.840 -0.080 0.000 0.745 10 L CB -0.450 41.570 42.059 -0.064 0.000 0.894 10 L HN -0.040 8.190 8.230 0.000 0.000 0.432 11 V N -0.092 119.785 119.914 -0.062 0.000 2.332 11 V HA -0.322 3.790 4.120 -0.013 0.000 0.248 11 V C 2.321 178.331 176.094 -0.141 0.000 1.055 11 V CA 2.033 64.274 62.300 -0.099 0.000 1.038 11 V CB -0.917 30.967 31.823 0.102 0.000 0.651 11 V HN 0.454 8.644 8.190 0.000 0.000 0.450 12 D N 0.194 120.554 120.400 -0.066 0.000 2.117 12 D HA -0.090 4.542 4.640 -0.013 0.000 0.198 12 D C 2.252 178.527 176.300 -0.043 0.000 0.982 12 D CA 1.646 55.619 54.000 -0.045 0.000 0.828 12 D CB -0.317 40.456 40.800 -0.046 0.000 0.967 12 D HN 0.437 8.807 8.370 0.000 0.000 0.464 13 A N 0.879 123.659 122.820 -0.067 0.000 1.858 13 A HA -0.138 4.174 4.320 -0.013 0.000 0.216 13 A C 2.421 179.984 177.584 -0.036 0.000 1.190 13 A CA 0.940 52.965 52.037 -0.019 0.000 0.617 13 A CB -0.969 18.004 19.000 -0.045 0.000 0.827 13 A HN 0.203 8.353 8.150 0.000 0.000 0.443 14 L N -0.711 120.381 121.223 -0.218 0.000 2.013 14 L HA -0.320 4.012 4.340 -0.013 0.000 0.212 14 L C 3.031 179.694 176.870 -0.345 0.000 1.073 14 L CA 1.984 56.574 54.840 -0.416 0.000 0.753 14 L CB -0.463 41.032 42.059 -0.939 0.000 0.890 14 L HN 0.523 8.753 8.230 0.000 0.000 0.432 15 Q N -1.322 118.309 119.800 -0.281 0.000 2.084 15 Q HA -0.255 4.077 4.340 -0.013 0.000 0.202 15 Q C 2.142 178.174 176.000 0.054 0.000 0.978 15 Q CA 1.919 57.701 55.803 -0.035 0.000 0.844 15 Q CB -0.205 28.566 28.738 0.054 0.000 0.898 15 Q HN 0.421 8.691 8.270 0.000 0.000 0.426 16 F N 0.736 120.638 119.950 -0.081 0.000 2.075 16 F HA -0.220 4.297 4.527 -0.016 0.000 0.297 16 F C 2.051 177.825 175.800 -0.043 0.000 1.113 16 F CA 1.189 59.159 58.000 -0.051 0.000 1.218 16 F CB -0.476 38.492 39.000 -0.053 0.000 0.984 16 F HN -0.206 8.094 8.300 0.000 0.000 0.472 17 V N -0.330 119.512 119.914 -0.119 0.000 2.261 17 V HA -0.357 3.755 4.120 -0.013 0.000 0.246 17 V C 2.632 178.625 176.094 -0.169 0.000 1.047 17 V CA 2.019 64.195 62.300 -0.207 0.000 1.015 17 V CB -1.166 30.619 31.823 -0.064 0.000 0.642 17 V HN 0.575 8.765 8.190 0.000 0.000 0.446 18 c N -0.505 118.042 118.600 -0.089 0.000 2.457 18 c HA 0.376 4.938 4.570 -0.013 0.000 0.278 18 c C 1.966 176.024 174.090 -0.054 0.000 1.309 18 c CA 0.213 56.517 56.329 -0.043 0.000 1.735 18 c CB -1.363 41.164 42.510 0.028 0.000 1.992 18 c HN 0.881 9.111 8.230 0.000 0.000 0.493 19 G N 1.079 109.848 108.800 -0.052 0.000 2.527 19 G HA2 -0.279 3.673 3.960 -0.013 0.000 0.268 19 G HA3 -0.279 3.673 3.960 -0.013 0.000 0.268 19 G C 0.166 175.062 174.900 -0.006 0.000 1.175 19 G CA 0.564 45.641 45.100 -0.039 0.000 0.962 19 G HN 0.345 8.635 8.290 0.000 0.000 0.560 20 D N 0.884 121.273 120.400 -0.018 0.000 2.378 20 D HA 0.030 4.662 4.640 -0.013 0.000 0.227 20 D C 2.467 178.749 176.300 -0.030 0.000 1.012 20 D CA 0.438 54.427 54.000 -0.017 0.000 0.905 20 D CB -0.060 40.730 40.800 -0.017 0.000 0.895 20 D HN 0.445 8.815 8.370 0.000 0.000 0.532 21 R N 0.273 120.754 120.500 -0.031 0.000 2.189 21 R HA 0.114 4.446 4.340 -0.013 0.000 0.223 21 R C 1.287 177.538 176.300 -0.083 0.000 1.092 21 R CA 0.610 56.684 56.100 -0.044 0.000 0.989 21 R CB -0.003 30.279 30.300 -0.031 0.000 0.876 21 R HN 0.108 8.379 8.270 0.000 0.000 0.457 22 G N 0.591 109.353 108.800 -0.063 0.000 2.860 22 G HA2 -0.248 3.704 3.960 -0.013 0.000 0.553 22 G HA3 -0.248 3.704 3.960 -0.013 0.000 0.553 22 G C -0.458 174.355 174.900 -0.144 0.000 1.439 22 G CA -0.161 44.857 45.100 -0.137 0.000 0.879 22 G HN 0.335 8.625 8.290 0.000 0.000 0.545 23 F N -1.931 117.792 119.950 -0.378 0.000 2.601 23 F HA 0.783 5.298 4.527 -0.021 0.000 0.309 23 F C -0.869 174.635 175.800 -0.492 0.000 1.089 23 F CA -2.255 55.510 58.000 -0.392 0.000 0.940 23 F CB 1.067 39.924 39.000 -0.239 0.000 1.273 23 F HN 0.580 8.880 8.300 0.000 0.000 0.450 24 Y N 2.398 122.768 120.300 0.117 0.000 2.330 24 Y HA 0.418 4.952 4.550 -0.025 0.000 0.336 24 Y C 0.579 176.646 175.900 0.279 0.000 1.036 24 Y CA -0.639 57.515 58.100 0.090 0.000 1.125 24 Y CB 1.202 39.737 38.460 0.125 0.000 1.194 24 Y HN 0.707 8.987 8.280 0.000 0.000 0.469 25 F N 1.035 121.233 119.950 0.413 0.000 2.234 25 F HA -0.094 4.457 4.527 0.040 0.000 0.299 25 F C 0.256 176.260 175.800 0.342 0.000 1.087 25 F CA 0.915 59.108 58.000 0.321 0.000 1.340 25 F CB 0.132 39.256 39.000 0.208 0.000 1.031 25 F HN 0.494 8.794 8.300 0.000 0.000 0.500 26 N N -0.355 118.664 118.700 0.531 0.000 2.410 26 N HA 0.288 5.020 4.740 -0.013 0.000 0.287 26 N C -0.981 174.661 175.510 0.219 0.000 1.044 26 N CA -0.820 52.462 53.050 0.387 0.000 0.881 26 N CB 1.600 40.235 38.487 0.247 0.000 1.405 26 N HN -0.073 8.307 8.380 0.000 0.000 0.490 43 I N 0.962 121.282 120.570 -0.417 0.000 2.286 43 I HA -0.074 4.088 4.170 -0.013 0.000 0.248 43 I C 2.594 178.579 176.117 -0.220 0.000 1.115 43 I CA 1.599 62.493 61.300 -0.678 0.000 1.392 43 I CB -0.078 37.263 38.000 -1.099 0.000 1.065 43 I HN 0.327 8.537 8.210 0.000 0.000 0.418 44 V N 0.681 120.559 119.914 -0.060 0.000 2.255 44 V HA -0.363 3.749 4.120 -0.013 0.000 0.247 44 V C 2.294 178.355 176.094 -0.054 0.000 1.051 44 V CA 2.468 64.743 62.300 -0.042 0.000 1.018 44 V CB -0.937 30.862 31.823 -0.039 0.000 0.641 44 V HN 0.537 8.727 8.190 0.000 0.000 0.445 45 D N -0.552 119.869 120.400 0.035 0.000 2.149 45 D HA -0.244 4.388 4.640 -0.013 0.000 0.198 45 D C 2.173 178.555 176.300 0.136 0.000 0.990 45 D CA 1.729 55.825 54.000 0.160 0.000 0.839 45 D CB -0.025 40.867 40.800 0.153 0.000 0.948 45 D HN 0.559 8.929 8.370 0.000 0.000 0.460 46 E N -1.344 118.879 120.200 0.039 0.000 2.112 46 E HA -0.068 4.274 4.350 -0.013 0.000 0.190 46 E C 1.693 178.281 176.600 -0.021 0.000 0.979 46 E CA 0.703 57.123 56.400 0.033 0.000 0.814 46 E CB 0.017 29.733 29.700 0.027 0.000 0.762 46 E HN 0.341 8.701 8.360 0.000 0.000 0.460 47 c N -0.366 118.180 118.600 -0.090 0.000 2.485 47 c HA 0.007 4.569 4.570 -0.013 0.000 0.278 47 c C 2.629 176.599 174.090 -0.199 0.000 1.356 47 c CA -0.002 56.255 56.329 -0.121 0.000 1.747 47 c CB -0.639 41.794 42.510 -0.127 0.000 2.001 47 c HN 0.649 8.879 8.230 0.000 0.000 0.501 48 c N -0.111 118.271 118.600 -0.363 0.000 2.457 48 c HA 0.024 4.586 4.570 -0.013 0.000 0.278 48 c C 2.048 175.714 174.090 -0.707 0.000 1.309 48 c CA 0.901 56.796 56.329 -0.724 0.000 1.735 48 c CB -1.253 40.428 42.510 -1.381 0.000 1.992 48 c HN 0.613 8.843 8.230 0.000 0.000 0.493 49 F N -0.918 119.026 119.950 -0.011 0.000 2.747 49 F HA 0.267 4.778 4.527 -0.026 0.000 0.305 49 F C 2.282 178.081 175.800 -0.002 0.000 1.065 49 F CA -0.030 57.966 58.000 -0.006 0.000 1.230 49 F CB -0.541 38.455 39.000 -0.006 0.000 1.027 49 F HN -0.060 8.240 8.300 0.000 0.000 0.607 50 R N 0.678 121.263 120.500 0.140 0.000 1.950 50 R HA 0.295 4.627 4.340 -0.013 0.000 0.200 50 R C -0.321 176.005 176.300 0.044 0.000 1.476 50 R CA 1.175 57.328 56.100 0.089 0.000 1.145 50 R CB 0.141 30.491 30.300 0.083 0.000 0.942 50 R HN 0.228 8.498 8.270 0.000 0.000 0.484 51 S N -1.157 114.557 115.700 0.023 0.000 2.548 51 S HA 0.336 4.798 4.470 -0.013 0.000 0.278 51 S C -1.207 173.390 174.600 -0.005 0.000 1.150 51 S CA -1.119 57.086 58.200 0.008 0.000 0.907 51 S CB 1.383 64.594 63.200 0.018 0.000 1.108 51 S HN 0.364 8.674 8.310 0.000 0.000 0.459 52 c N 3.313 121.902 118.600 -0.018 0.000 2.507 52 c HA 0.955 5.517 4.570 -0.013 0.000 0.319 52 c C -1.498 172.586 174.090 -0.010 0.000 1.208 52 c CA 0.140 56.454 56.329 -0.025 0.000 1.619 52 c CB 0.464 42.943 42.510 -0.051 0.000 2.230 52 c HN 1.089 9.319 8.230 0.000 0.000 0.492 53 D N 3.842 124.241 120.400 -0.000 0.000 2.671 53 D HA 0.111 4.743 4.640 -0.013 0.000 0.273 53 D C 0.459 176.770 176.300 0.018 0.000 1.264 53 D CA -0.618 53.388 54.000 0.010 0.000 0.788 53 D CB 0.867 41.677 40.800 0.016 0.000 1.324 53 D HN 0.378 8.748 8.370 0.000 0.000 0.424 54 L N 0.203 121.440 121.223 0.023 0.000 1.971 54 L HA -0.209 4.123 4.340 -0.013 0.000 0.215 54 L C 2.793 179.684 176.870 0.033 0.000 1.072 54 L CA 1.635 56.492 54.840 0.028 0.000 0.758 54 L CB -0.603 41.473 42.059 0.028 0.000 0.889 54 L HN 0.520 8.750 8.230 0.000 0.000 0.433 55 R N 0.977 121.497 120.500 0.034 0.000 2.117 55 R HA -0.239 4.093 4.340 -0.013 0.000 0.243 55 R C 2.194 178.533 176.300 0.065 0.000 1.143 55 R CA 2.002 58.127 56.100 0.040 0.000 0.968 55 R CB -0.483 29.836 30.300 0.032 0.000 0.863 55 R HN 0.322 8.592 8.270 0.000 0.000 0.444 56 R N 0.292 120.836 120.500 0.074 0.000 2.066 56 R HA 0.011 4.343 4.340 -0.013 0.000 0.232 56 R C 2.617 179.020 176.300 0.171 0.000 1.131 56 R CA 1.396 57.568 56.100 0.120 0.000 0.955 56 R CB -0.278 30.073 30.300 0.084 0.000 0.851 56 R HN 0.259 8.529 8.270 0.000 0.000 0.432 57 L N 0.690 121.967 121.223 0.091 0.000 2.187 57 L HA -0.184 4.148 4.340 -0.013 0.000 0.213 57 L C 2.404 179.348 176.870 0.124 0.000 1.100 57 L CA 1.420 56.305 54.840 0.074 0.000 0.765 57 L CB -0.375 41.686 42.059 0.003 0.000 0.904 57 L HN 0.316 8.546 8.230 0.000 0.000 0.437 58 E N 0.776 121.036 120.200 0.101 0.000 2.072 58 E HA -0.234 4.108 4.350 -0.013 0.000 0.191 58 E C 2.132 178.794 176.600 0.102 0.000 0.985 58 E CA 1.426 57.872 56.400 0.076 0.000 0.801 58 E CB -0.238 29.487 29.700 0.041 0.000 0.750 58 E HN 0.386 8.746 8.360 0.000 0.000 0.452 59 M N -0.641 119.032 119.600 0.122 0.000 2.446 59 M HA -0.097 4.375 4.480 -0.013 0.000 0.263 59 M C 0.672 176.948 176.300 -0.041 0.000 1.066 59 M CA 1.071 56.386 55.300 0.024 0.000 1.087 59 M CB -0.025 32.557 32.600 -0.030 0.000 1.406 59 M HN 0.134 8.424 8.290 0.000 0.000 0.459 60 Y N -1.113 119.251 120.300 0.106 0.000 2.571 60 Y HA 0.174 4.713 4.550 -0.019 0.000 0.275 60 Y C 0.556 176.571 175.900 0.193 0.000 1.179 60 Y CA -0.906 57.300 58.100 0.178 0.000 1.242 60 Y CB -0.007 38.545 38.460 0.155 0.000 1.126 60 Y HN 0.116 8.396 8.280 0.000 0.000 0.524 61 c N 0.948 119.681 118.600 0.222 0.000 2.370 61 c HA 0.759 5.321 4.570 -0.013 0.000 0.354 61 c C 1.022 175.190 174.090 0.129 0.000 1.218 61 c CA -1.503 54.904 56.329 0.129 0.000 2.154 61 c CB 0.144 42.696 42.510 0.069 0.000 2.391 61 c HN 0.536 8.766 8.230 0.000 0.000 0.540 62 A N 3.949 126.763 122.820 -0.011 0.000 2.483 62 A HA 0.455 4.767 4.320 -0.013 0.000 0.238 62 A C -2.228 175.407 177.584 0.085 0.000 1.070 62 A CA -0.522 51.563 52.037 0.081 0.000 0.770 62 A CB -0.574 18.345 19.000 -0.135 0.000 1.008 62 A HN 0.738 8.888 8.150 0.000 0.000 0.497 63 P HA 0.170 4.590 4.420 0.000 0.000 0.266 63 P C -0.213 177.104 177.300 0.027 0.000 1.193 63 P CA -0.101 63.033 63.100 0.057 0.000 0.770 63 P CB 0.186 31.917 31.700 0.052 0.000 0.836 64 L N 0.000 121.231 121.223 0.014 0.000 2.949 64 L HA 0.000 4.332 4.340 -0.013 0.000 0.249 64 L CA 0.000 54.841 54.840 0.002 0.000 0.813 64 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 64 L HN 0.000 8.230 8.230 0.000 0.000 0.502