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 1mbe_1_A DATA FIRST_RESID 38 DATA SEQUENCE LGKTRWTREE DEKLKKLVEQ NGTDDWKVIA NYLPNRTDVQ CQHRWQKVLN DATA SEQUENCE PE 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 38 L HA 0.000 4.343 4.340 0.006 0.000 0.249 38 L C 0.000 176.877 176.870 0.012 0.000 1.165 38 L CA 0.000 54.845 54.840 0.008 0.000 0.813 38 L CB 0.000 42.064 42.059 0.009 0.000 0.961 39 G N 1.180 109.987 108.800 0.012 0.000 4.494 39 G HA2 -0.015 3.962 3.960 0.027 0.000 0.238 39 G HA3 -0.015 3.954 3.960 0.015 0.000 0.238 39 G C -1.335 173.574 174.900 0.016 0.000 3.102 39 G CA -0.193 44.918 45.100 0.018 0.000 0.616 39 G HN 0.021 8.317 8.290 0.010 0.000 0.237 40 K N 4.402 124.816 120.400 0.023 0.000 2.402 40 K HA -0.151 4.175 4.320 0.010 0.000 0.279 40 K C 0.013 176.632 176.600 0.032 0.000 1.082 40 K CA 1.096 57.396 56.287 0.022 0.000 1.080 40 K CB 0.054 32.572 32.500 0.030 0.000 0.899 40 K HN 0.019 8.284 8.250 0.025 0.000 0.469 41 T N -4.642 109.910 114.554 -0.003 0.000 3.852 41 T HA -0.432 3.857 4.350 -0.102 0.000 0.361 41 T C -0.196 174.487 174.700 -0.029 0.000 0.759 41 T CA 0.708 62.783 62.100 -0.042 0.000 1.899 41 T CB -1.634 67.237 68.868 0.005 0.000 1.822 41 T HN 0.310 8.541 8.240 -0.016 0.000 0.778 42 R N 1.143 121.640 120.500 -0.005 0.000 2.585 42 R HA -0.110 4.316 4.340 0.143 0.000 0.275 42 R C -0.138 176.171 176.300 0.015 0.000 1.018 42 R CA 0.912 57.048 56.100 0.059 0.000 1.072 42 R CB 0.779 31.102 30.300 0.039 0.000 0.953 42 R HN -0.586 7.589 8.270 -0.014 0.086 0.419 43 W N 3.856 125.168 121.300 0.020 0.000 2.436 43 W HA 0.302 4.981 4.660 0.031 0.000 0.347 43 W C -0.003 176.531 176.519 0.026 0.000 1.136 43 W CA -0.480 56.882 57.345 0.028 0.000 1.286 43 W CB 2.052 31.532 29.460 0.034 0.000 1.253 43 W HN 0.183 8.600 8.180 0.395 0.000 0.617 44 T N -1.087 113.635 114.554 0.281 0.000 2.906 44 T HA 0.411 4.853 4.350 0.153 0.000 0.295 44 T C 0.186 175.011 174.700 0.208 0.000 1.061 44 T CA -1.926 60.280 62.100 0.178 0.000 1.000 44 T CB 3.430 72.352 68.868 0.090 0.000 1.103 44 T HN 0.169 8.600 8.240 0.319 0.000 0.486 45 R N 3.171 123.757 120.500 0.142 0.000 2.105 45 R HA -0.357 4.231 4.340 0.142 -0.163 0.239 45 R C 2.025 178.406 176.300 0.136 0.000 1.135 45 R CA 3.948 60.125 56.100 0.129 0.000 0.967 45 R CB -0.083 30.268 30.300 0.085 0.000 0.861 45 R HN 0.590 8.926 8.270 0.111 0.000 0.442 46 E N -2.213 118.054 120.200 0.112 0.000 2.118 46 E HA -0.276 4.125 4.350 0.086 0.000 0.195 46 E C 2.580 179.257 176.600 0.129 0.000 0.992 46 E CA 3.450 59.908 56.400 0.096 0.000 0.804 46 E CB -0.516 29.223 29.700 0.065 0.000 0.741 46 E HN 0.479 8.888 8.360 0.097 0.009 0.458 47 E N -0.396 119.908 120.200 0.173 0.000 2.076 47 E HA -0.234 4.214 4.350 0.163 0.000 0.190 47 E C 2.044 178.882 176.600 0.397 0.000 0.979 47 E CA 2.853 59.395 56.400 0.238 0.000 0.807 47 E CB -0.013 29.791 29.700 0.172 0.000 0.761 47 E HN -0.714 7.632 8.360 0.170 0.116 0.454 48 D N 0.117 120.756 120.400 0.399 0.000 2.149 48 D HA -0.301 4.548 4.640 0.349 0.000 0.198 48 D C 2.630 179.085 176.300 0.259 0.000 0.990 48 D CA 3.655 57.848 54.000 0.321 0.000 0.839 48 D CB -0.582 40.345 40.800 0.211 0.000 0.948 48 D HN 0.129 8.640 8.370 0.357 0.073 0.460 49 E N -1.076 119.243 120.200 0.198 0.000 2.077 49 E HA -0.293 4.149 4.350 0.154 0.000 0.193 49 E C 2.350 179.031 176.600 0.135 0.000 0.989 49 E CA 3.231 59.721 56.400 0.150 0.000 0.800 49 E CB -0.423 29.342 29.700 0.109 0.000 0.746 49 E HN -0.010 8.453 8.360 0.187 0.009 0.452 50 K N -0.410 120.079 120.400 0.148 0.000 2.026 50 K HA -0.267 4.097 4.320 0.074 0.000 0.208 50 K C 2.532 179.210 176.600 0.129 0.000 1.048 50 K CA 2.945 59.304 56.287 0.120 0.000 0.929 50 K CB -0.367 32.210 32.500 0.128 0.000 0.713 50 K HN -0.861 7.401 8.250 0.172 0.091 0.439 51 L N 0.321 121.675 121.223 0.218 0.000 2.012 51 L HA -0.377 4.082 4.340 0.198 0.000 0.210 51 L C 1.168 178.049 176.870 0.018 0.000 1.073 51 L CA 3.361 58.321 54.840 0.200 0.000 0.748 51 L CB -0.359 41.886 42.059 0.311 0.000 0.891 51 L HN 0.066 8.475 8.230 0.298 0.000 0.431 52 K N -1.325 119.125 120.400 0.084 0.000 2.009 52 K HA -0.496 3.579 4.320 -0.408 0.000 0.210 52 K C 1.927 178.458 176.600 -0.115 0.000 1.049 52 K CA 3.810 60.083 56.287 -0.022 0.000 0.929 52 K CB -0.301 32.354 32.500 0.260 0.000 0.714 52 K HN 0.230 8.493 8.250 0.207 0.111 0.440 53 K N -0.323 120.063 120.400 -0.024 0.000 2.032 53 K HA -0.269 4.180 4.320 -0.040 -0.153 0.209 53 K C 2.719 179.259 176.600 -0.100 0.000 1.048 53 K CA 3.277 59.536 56.287 -0.046 0.000 0.927 53 K CB -0.281 32.209 32.500 -0.017 0.000 0.712 53 K HN -0.176 8.094 8.250 0.034 0.000 0.441 54 L N -1.553 119.612 121.223 -0.097 0.000 2.046 54 L HA -0.331 3.930 4.340 -0.133 0.000 0.208 54 L C 2.273 179.029 176.870 -0.190 0.000 1.077 54 L CA 3.245 58.016 54.840 -0.115 0.000 0.747 54 L CB -0.049 41.992 42.059 -0.029 0.000 0.896 54 L HN 0.008 8.207 8.230 -0.051 0.000 0.432 55 V N 0.557 120.288 119.914 -0.305 0.000 2.307 55 V HA -0.504 3.340 4.120 -0.460 0.000 0.245 55 V C 2.164 178.051 176.094 -0.344 0.000 1.045 55 V CA 4.051 66.065 62.300 -0.477 0.000 1.024 55 V CB -0.215 31.034 31.823 -0.957 0.000 0.651 55 V HN 0.179 8.111 8.190 -0.303 0.076 0.449 56 E N -1.599 118.442 120.200 -0.264 0.000 2.077 56 E HA -0.373 3.903 4.350 -0.123 0.000 0.193 56 E C 2.064 178.593 176.600 -0.119 0.000 0.989 56 E CA 2.667 58.982 56.400 -0.143 0.000 0.800 56 E CB -0.280 29.373 29.700 -0.078 0.000 0.746 56 E HN -0.118 8.073 8.360 -0.282 0.000 0.452 57 Q N -1.371 118.353 119.800 -0.127 0.000 1.993 57 Q HA -0.257 4.031 4.340 -0.087 0.000 0.202 57 Q C 1.685 177.618 176.000 -0.113 0.000 0.984 57 Q CA 2.734 58.472 55.803 -0.109 0.000 0.837 57 Q CB 0.439 29.105 28.738 -0.121 0.000 0.902 57 Q HN -0.096 7.985 8.270 -0.142 0.104 0.423 58 N N -3.122 115.494 118.700 -0.140 0.000 2.349 58 N HA 0.059 4.737 4.740 -0.104 0.000 0.202 58 N C -0.084 175.323 175.510 -0.171 0.000 1.041 58 N CA 1.048 54.016 53.050 -0.137 0.000 0.970 58 N CB 2.091 40.500 38.487 -0.130 0.000 1.173 58 N HN 0.100 8.383 8.380 -0.161 0.000 0.493 59 G N -2.642 106.004 108.800 -0.257 0.000 2.352 59 G HA2 -0.112 3.783 3.960 -0.252 0.000 0.302 59 G HA3 -0.112 3.719 3.960 -0.215 0.000 0.302 59 G C -1.341 173.273 174.900 -0.477 0.000 1.370 59 G CA -0.291 44.639 45.100 -0.284 0.000 0.918 59 G HN -0.462 7.646 8.290 -0.303 0.000 0.610 60 T N -1.982 112.311 114.554 -0.436 0.000 3.624 60 T HA 0.067 3.628 4.350 -1.314 0.000 0.231 60 T C -0.913 173.438 174.700 -0.581 0.000 0.865 60 T CA -0.242 61.469 62.100 -0.648 0.000 0.926 60 T CB -1.186 67.614 68.868 -0.113 0.000 1.189 60 T HN -0.016 8.071 8.240 -0.255 0.000 0.640 61 D N 1.254 121.309 120.400 -0.576 0.000 2.311 61 D HA -0.049 4.449 4.640 -0.238 0.000 0.278 61 D C -0.539 175.506 176.300 -0.426 0.000 1.189 61 D CA -0.199 53.584 54.000 -0.361 0.000 1.117 61 D CB 1.652 42.312 40.800 -0.234 0.000 1.168 61 D HN -0.524 7.384 8.370 -0.597 0.103 0.509 62 D N 0.891 121.150 120.400 -0.235 0.000 2.368 62 D HA -0.158 4.455 4.640 -0.045 0.000 0.268 62 D C 1.411 177.627 176.300 -0.140 0.000 1.298 62 D CA 1.258 55.185 54.000 -0.122 0.000 0.938 62 D CB -0.147 40.618 40.800 -0.058 0.000 1.101 62 D HN 0.128 8.390 8.370 -0.179 0.000 0.509 63 W N 4.774 126.073 121.300 -0.003 0.000 2.611 63 W HA -0.335 4.326 4.660 0.001 0.000 0.251 63 W C 1.369 177.886 176.519 -0.004 0.000 1.265 63 W CA 1.849 59.195 57.345 0.002 0.000 1.295 63 W CB -0.090 29.375 29.460 0.009 0.000 1.129 63 W HN 0.508 8.799 8.180 0.184 0.000 0.630 64 K N -0.115 120.377 120.400 0.153 0.000 2.097 64 K HA -0.350 4.021 4.320 0.086 0.000 0.206 64 K C 1.920 178.521 176.600 0.002 0.000 1.049 64 K CA 3.308 59.636 56.287 0.069 0.000 0.933 64 K CB -0.739 31.778 32.500 0.028 0.000 0.717 64 K HN -0.424 7.848 8.250 0.128 0.054 0.442 65 V N -0.287 119.611 119.914 -0.027 0.000 2.295 65 V HA -0.441 3.560 4.120 -0.199 0.000 0.246 65 V C 1.814 177.876 176.094 -0.053 0.000 1.049 65 V CA 4.165 66.407 62.300 -0.097 0.000 1.024 65 V CB -0.123 31.674 31.823 -0.043 0.000 0.648 65 V HN -0.584 7.588 8.190 -0.017 0.008 0.447 66 I N -1.401 119.228 120.570 0.099 0.000 2.226 66 I HA -0.635 3.753 4.170 0.363 0.000 0.245 66 I C 1.881 178.123 176.117 0.209 0.000 1.100 66 I CA 4.030 65.467 61.300 0.228 0.000 1.374 66 I CB -0.495 37.648 38.000 0.238 0.000 1.057 66 I HN -0.845 7.402 8.210 0.062 0.000 0.413 67 A N -0.496 122.423 122.820 0.166 0.000 1.933 67 A HA -0.329 4.204 4.320 0.165 -0.115 0.218 67 A C 1.123 178.729 177.584 0.037 0.000 1.175 67 A CA 2.900 55.011 52.037 0.123 0.000 0.628 67 A CB -0.553 18.511 19.000 0.107 0.000 0.814 67 A HN 0.210 8.361 8.150 0.180 0.107 0.444 68 N N -2.642 116.014 118.700 -0.073 0.000 2.149 68 N HA -0.275 4.402 4.740 -0.105 0.000 0.188 68 N C 1.656 177.071 175.510 -0.159 0.000 1.019 68 N CA 2.721 55.662 53.050 -0.182 0.000 0.857 68 N CB 0.264 38.539 38.487 -0.353 0.000 0.997 68 N HN -0.183 8.056 8.380 -0.085 0.091 0.426 69 Y N -3.576 116.744 120.300 0.033 0.000 2.457 69 Y HA -0.093 4.468 4.550 0.017 0.000 0.292 69 Y C -0.322 175.599 175.900 0.035 0.000 1.125 69 Y CA 1.228 59.345 58.100 0.027 0.000 1.254 69 Y CB 0.383 38.856 38.460 0.023 0.000 1.012 69 Y HN -0.859 7.257 8.280 -0.089 0.110 0.555 70 L N -0.035 121.295 121.223 0.178 0.000 2.387 70 L HA 0.437 4.842 4.340 0.107 0.000 0.259 70 L C -2.187 174.719 176.870 0.060 0.000 1.050 70 L CA -3.111 51.803 54.840 0.123 0.000 0.922 70 L CB 0.581 42.741 42.059 0.168 0.000 1.280 70 L HN -0.885 7.271 8.230 0.157 0.168 0.449 71 P HA -0.009 4.414 4.420 0.004 0.000 0.267 71 P C 0.375 177.661 177.300 -0.024 0.000 1.201 71 P CA 0.647 63.748 63.100 0.003 0.000 0.775 71 P CB 0.421 32.120 31.700 -0.001 0.000 0.854 72 N N -4.007 114.676 118.700 -0.028 0.000 2.319 72 N HA -0.428 4.289 4.740 -0.039 0.000 0.215 72 N C -0.459 175.022 175.510 -0.050 0.000 1.091 72 N CA 2.464 55.483 53.050 -0.051 0.000 2.762 72 N CB -1.474 36.962 38.487 -0.085 0.000 0.823 72 N HN 0.450 8.819 8.380 -0.018 0.000 0.453 73 R N 3.701 124.173 120.500 -0.046 0.000 2.441 73 R HA 0.074 4.569 4.340 -0.004 -0.157 0.300 73 R C 0.204 176.553 176.300 0.082 0.000 1.284 73 R CA -1.393 54.715 56.100 0.014 0.000 1.069 73 R CB -1.601 28.719 30.300 0.034 0.000 1.087 73 R HN -0.136 7.991 8.270 -0.049 0.114 0.519 74 T N 2.626 117.214 114.554 0.057 0.000 2.734 74 T HA -0.095 4.280 4.350 0.041 0.000 0.314 74 T C 0.928 175.665 174.700 0.062 0.000 1.057 74 T CA -0.569 61.557 62.100 0.044 0.000 1.047 74 T CB 1.117 69.992 68.868 0.011 0.000 0.991 74 T HN -0.366 7.897 8.240 0.039 0.000 0.540 75 D N 0.301 120.733 120.400 0.054 0.000 2.149 75 D HA -0.350 4.398 4.640 0.179 0.000 0.198 75 D C 2.066 178.305 176.300 -0.101 0.000 0.990 75 D CA 3.345 57.393 54.000 0.079 0.000 0.839 75 D CB -1.083 39.790 40.800 0.123 0.000 0.948 75 D HN 0.512 8.908 8.370 0.044 0.000 0.460 76 V N 0.934 120.757 119.914 -0.151 0.000 2.295 76 V HA -0.366 3.470 4.120 -0.474 0.000 0.246 76 V C 2.023 177.885 176.094 -0.386 0.000 1.049 76 V CA 3.550 65.634 62.300 -0.361 0.000 1.024 76 V CB -0.186 31.460 31.823 -0.294 0.000 0.648 76 V HN -0.186 7.942 8.190 -0.082 0.013 0.447 77 Q N -0.351 119.389 119.800 -0.101 0.000 2.050 77 Q HA -0.366 4.052 4.340 0.130 0.000 0.202 77 Q C 2.767 178.829 176.000 0.103 0.000 0.980 77 Q CA 3.588 59.464 55.803 0.123 0.000 0.840 77 Q CB -0.178 28.740 28.738 0.299 0.000 0.898 77 Q HN -0.658 7.515 8.270 -0.045 0.070 0.424 78 C N -0.958 118.387 119.300 0.074 0.000 2.413 78 C HA -0.511 4.025 4.460 0.127 0.000 0.277 78 C C 1.762 176.390 174.990 -0.604 0.000 1.228 78 C CA 5.928 64.933 59.018 -0.022 0.000 1.731 78 C CB -0.529 27.340 27.740 0.216 0.000 2.042 78 C HN 0.345 8.632 8.230 0.094 0.000 0.468 79 Q N 0.124 119.293 119.800 -1.052 0.000 2.002 79 Q HA -0.499 2.064 4.340 -2.962 0.000 0.204 79 Q C 1.898 177.548 176.000 -0.584 0.000 0.988 79 Q CA 3.394 58.257 55.803 -1.568 0.000 0.843 79 Q CB -0.036 27.933 28.738 -1.282 0.000 0.908 79 Q HN 0.220 7.945 8.270 -0.726 0.110 0.420 80 H N -0.536 118.287 119.070 -0.412 0.000 2.267 80 H HA -0.409 4.015 4.556 -0.220 0.000 0.297 80 H C 2.789 177.944 175.328 -0.288 0.000 1.080 80 H CA 2.390 58.283 56.048 -0.259 0.000 1.278 80 H CB 0.235 29.901 29.762 -0.159 0.000 1.365 80 H HN 0.117 8.181 8.280 -0.359 0.000 0.489 81 R N -0.921 119.438 120.500 -0.235 0.000 2.119 81 R HA -0.371 3.687 4.340 -0.470 0.000 0.246 81 R C 1.557 177.667 176.300 -0.318 0.000 1.146 81 R CA 2.723 58.527 56.100 -0.494 0.000 0.962 81 R CB -0.832 28.770 30.300 -1.163 0.000 0.863 81 R HN 0.198 8.243 8.270 -0.198 0.106 0.442 82 W N -1.923 119.154 121.300 -0.371 0.000 2.573 82 W HA -0.113 4.450 4.660 -0.162 0.000 0.317 82 W C 2.291 178.745 176.519 -0.109 0.000 1.128 82 W CA 3.043 60.279 57.345 -0.183 0.000 1.407 82 W CB 0.420 29.876 29.460 -0.006 0.000 1.201 82 W HN -0.119 7.866 8.180 -0.170 0.093 0.474 83 Q N -1.145 118.706 119.800 0.086 0.000 2.197 83 Q HA -0.356 4.031 4.340 0.079 0.000 0.207 83 Q C 1.820 177.763 176.000 -0.093 0.000 0.984 83 Q CA 2.788 58.621 55.803 0.051 0.000 0.869 83 Q CB -0.159 28.667 28.738 0.146 0.000 0.906 83 Q HN -0.212 8.150 8.270 0.153 0.000 0.426 84 K N -3.615 116.704 120.400 -0.135 0.000 2.400 84 K HA -0.109 4.129 4.320 -0.136 0.000 0.194 84 K C -0.233 176.250 176.600 -0.195 0.000 1.033 84 K CA 1.863 58.053 56.287 -0.162 0.000 1.021 84 K CB 0.821 33.202 32.500 -0.198 0.000 0.808 84 K HN -0.302 7.749 8.250 -0.129 0.122 0.505 85 V N -2.932 116.826 119.914 -0.260 0.000 4.197 85 V HA 0.084 4.070 4.120 -0.223 0.000 0.176 85 V C -0.349 175.502 176.094 -0.405 0.000 1.208 85 V CA 0.300 62.431 62.300 -0.281 0.000 1.306 85 V CB 2.193 33.860 31.823 -0.261 0.000 1.585 85 V HN -0.280 7.566 8.190 -0.292 0.169 0.552 86 L N 1.835 122.693 121.223 -0.608 0.000 2.536 86 L HA -0.104 3.832 4.340 -0.673 0.000 0.282 86 L C -1.150 174.884 176.870 -1.394 0.000 1.147 86 L CA -0.103 54.140 54.840 -0.995 0.000 0.936 86 L CB -2.853 38.411 42.059 -1.324 0.000 1.279 86 L HN -0.668 7.242 8.230 -0.533 0.000 0.461 87 N N 4.248 122.505 118.700 -0.737 0.000 2.751 87 N HA 0.162 4.614 4.740 -0.480 0.000 0.234 87 N C -2.450 172.937 175.510 -0.205 0.000 1.403 87 N CA -1.533 51.249 53.050 -0.448 0.000 0.747 87 N CB 2.325 40.646 38.487 -0.277 0.000 1.326 87 N HN -0.482 7.590 8.380 -0.514 0.000 0.532 88 P HA 0.138 4.515 4.420 -0.073 0.000 0.268 88 P C -0.828 176.471 177.300 -0.002 0.000 1.282 88 P CA 0.275 63.346 63.100 -0.049 0.000 0.880 88 P CB -0.371 31.329 31.700 0.001 0.000 0.971 89 E N 0.000 120.190 120.200 -0.016 0.000 2.725 89 E HA 0.000 4.360 4.350 0.017 0.000 0.291 89 E CA 0.000 56.401 56.400 0.002 0.000 0.976 89 E CB 0.000 29.706 29.700 0.011 0.000 0.812 89 E HN 0.000 8.337 8.360 -0.039 0.000 0.440