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 1yuj_1_A DATA FIRST_RESID 10 DATA SEQUENCE PKAKRAKHPP GTEKPRSRSQ SEQPATCPIC YAVIRQSRNL RRHLELRHFA DATA SEQUENCE KPGV 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 10 P HA 0.000 4.422 4.420 0.003 0.000 0.216 10 P C 0.000 177.302 177.300 0.003 0.000 1.155 10 P CA 0.000 63.102 63.100 0.003 0.000 0.800 10 P CB 0.000 31.701 31.700 0.002 0.000 0.726 11 K N 1.840 122.243 120.400 0.004 0.000 2.202 11 K HA 0.122 4.445 4.320 0.004 0.000 0.264 11 K C -0.074 176.530 176.600 0.006 0.000 1.010 11 K CA -0.393 55.896 56.287 0.004 0.000 0.940 11 K CB 0.552 33.054 32.500 0.004 0.000 0.983 11 K HN -0.069 8.183 8.250 0.003 0.000 0.475 12 A N 1.723 124.547 122.820 0.007 0.000 2.425 12 A HA 0.026 4.351 4.320 0.009 0.000 0.242 12 A C -0.063 177.526 177.584 0.009 0.000 1.077 12 A CA -0.097 51.945 52.037 0.009 0.000 0.781 12 A CB 0.434 19.440 19.000 0.010 0.000 1.020 12 A HN 0.181 8.335 8.150 0.006 0.000 0.494 13 K N 0.727 121.134 120.400 0.011 0.000 2.138 13 K HA 0.024 4.349 4.320 0.009 0.000 0.251 13 K C 0.120 176.728 176.600 0.014 0.000 1.015 13 K CA -0.335 55.959 56.287 0.011 0.000 0.917 13 K CB 0.649 33.154 32.500 0.010 0.000 1.021 13 K HN 0.030 8.287 8.250 0.012 0.000 0.485 14 R N 0.841 121.350 120.500 0.014 0.000 2.429 14 R HA -0.036 4.313 4.340 0.016 0.000 0.302 14 R C -0.890 175.424 176.300 0.023 0.000 1.268 14 R CA -0.379 55.730 56.100 0.017 0.000 1.090 14 R CB -0.941 29.367 30.300 0.014 0.000 1.102 14 R HN 0.269 8.546 8.270 0.012 0.000 0.522 15 A N 3.207 126.046 122.820 0.031 0.000 2.290 15 A HA 0.273 4.619 4.320 0.043 0.000 0.310 15 A C -0.296 177.323 177.584 0.059 0.000 1.202 15 A CA -0.576 51.491 52.037 0.050 0.000 0.837 15 A CB 1.017 20.057 19.000 0.067 0.000 1.139 15 A HN 0.160 8.327 8.150 0.029 0.000 0.509 16 K N 3.271 123.711 120.400 0.068 0.000 2.437 16 K HA -0.030 4.316 4.320 0.043 0.000 0.198 16 K C -0.032 176.630 176.600 0.103 0.000 1.024 16 K CA 0.218 56.543 56.287 0.063 0.000 1.148 16 K CB 0.007 32.536 32.500 0.049 0.000 0.860 16 K HN 0.353 8.642 8.250 0.064 0.000 0.515 17 H N 0.783 119.854 119.070 0.002 0.000 2.448 17 H HA 0.141 4.698 4.556 0.002 0.000 0.292 17 H C -1.668 173.661 175.328 0.002 0.000 1.035 17 H CA 0.483 56.532 56.048 0.002 0.000 1.349 17 H CB -0.202 29.561 29.762 0.002 0.000 1.425 17 H HN -0.310 7.981 8.280 0.186 0.101 0.539 18 P HA 0.012 4.341 4.420 -0.152 0.000 0.267 18 P C -2.341 174.887 177.300 -0.121 0.000 1.201 18 P CA -0.815 62.221 63.100 -0.108 0.000 0.775 18 P CB -0.574 31.107 31.700 -0.031 0.000 0.854 19 P HA -0.123 4.238 4.420 -0.098 0.000 0.274 19 P C 0.037 177.308 177.300 -0.050 0.000 1.246 19 P CA -0.247 62.801 63.100 -0.086 0.000 0.795 19 P CB 0.680 32.334 31.700 -0.076 0.000 1.006 20 G N 0.324 109.101 108.800 -0.038 0.000 2.225 20 G HA2 -0.235 3.713 3.960 -0.020 0.000 0.264 20 G HA3 -0.235 3.712 3.960 -0.021 0.000 0.264 20 G C -0.165 174.724 174.900 -0.018 0.000 1.060 20 G CA 0.253 45.339 45.100 -0.024 0.000 0.833 20 G HN 0.199 8.464 8.290 -0.041 0.000 0.498 21 T N 0.595 115.137 114.554 -0.019 0.000 3.162 21 T HA -0.009 4.337 4.350 -0.007 0.000 0.316 21 T C -0.467 174.230 174.700 -0.005 0.000 1.182 21 T CA -0.350 61.745 62.100 -0.009 0.000 1.015 21 T CB -0.950 67.913 68.868 -0.007 0.000 1.089 21 T HN -0.184 8.041 8.240 -0.025 0.000 0.646 22 E N 6.359 126.557 120.200 -0.004 0.000 2.331 22 E HA 0.138 4.487 4.350 -0.002 0.000 0.272 22 E C -0.736 175.865 176.600 0.001 0.000 1.036 22 E CA -0.138 56.261 56.400 -0.002 0.000 0.864 22 E CB 0.889 30.587 29.700 -0.002 0.000 1.035 22 E HN -0.448 7.909 8.360 -0.005 0.000 0.408 23 K N 3.853 124.254 120.400 0.002 0.000 2.385 23 K HA 0.335 4.658 4.320 0.005 0.000 0.229 23 K C -1.775 174.827 176.600 0.003 0.000 1.089 23 K CA -1.983 54.307 56.287 0.004 0.000 1.060 23 K CB -1.004 31.498 32.500 0.005 0.000 1.698 23 K HN 0.184 8.435 8.250 0.001 0.000 0.469 24 P HA 0.124 4.545 4.420 0.002 0.000 0.275 24 P C 0.708 178.010 177.300 0.003 0.000 1.227 24 P CA -0.570 62.531 63.100 0.002 0.000 0.781 24 P CB 0.857 32.558 31.700 0.002 0.000 0.906 25 R N 2.033 122.535 120.500 0.003 0.000 2.316 25 R HA -0.171 4.171 4.340 0.004 0.000 0.202 25 R C 0.983 177.285 176.300 0.003 0.000 1.029 25 R CA 1.908 58.010 56.100 0.003 0.000 1.018 25 R CB -0.164 30.138 30.300 0.003 0.000 0.888 25 R HN 0.390 8.662 8.270 0.002 0.000 0.471 26 S N -0.764 114.937 115.700 0.003 0.000 2.595 26 S HA -0.096 4.375 4.470 0.002 0.000 0.235 26 S C 0.579 175.181 174.600 0.003 0.000 0.974 26 S CA 2.292 60.493 58.200 0.002 0.000 0.942 26 S CB -0.717 62.484 63.200 0.002 0.000 0.766 26 S HN 0.278 8.515 8.310 0.002 0.074 0.536 27 R N -2.020 118.482 120.500 0.004 0.000 2.250 27 R HA 0.237 4.579 4.340 0.004 0.000 0.194 27 R C 0.592 176.895 176.300 0.005 0.000 0.927 27 R CA 0.729 56.831 56.100 0.004 0.000 1.052 27 R CB 0.726 31.029 30.300 0.005 0.000 1.055 27 R HN -0.622 7.547 8.270 0.004 0.103 0.537 28 S N -0.565 115.138 115.700 0.005 0.000 2.502 28 S HA 0.015 4.488 4.470 0.006 0.000 0.228 28 S C 2.319 176.921 174.600 0.004 0.000 1.061 28 S CA 2.527 60.730 58.200 0.005 0.000 0.935 28 S CB 0.562 63.765 63.200 0.005 0.000 0.809 28 S HN -0.665 7.540 8.310 0.004 0.108 0.510 29 Q N 3.214 123.016 119.800 0.004 0.000 2.135 29 Q HA -0.273 4.069 4.340 0.003 0.000 0.204 29 Q C 1.148 177.150 176.000 0.003 0.000 0.981 29 Q CA 2.750 58.555 55.803 0.003 0.000 0.856 29 Q CB -0.114 28.625 28.738 0.003 0.000 0.902 29 Q HN 0.276 8.432 8.270 0.004 0.117 0.425 30 S N -3.474 112.228 115.700 0.003 0.000 2.419 30 S HA -0.165 4.307 4.470 0.002 0.000 0.233 30 S C 0.149 174.751 174.600 0.003 0.000 1.016 30 S CA 1.884 60.085 58.200 0.003 0.000 0.974 30 S CB 0.319 63.520 63.200 0.003 0.000 0.786 30 S HN 0.096 8.400 8.310 0.003 0.008 0.492 31 E N 0.297 120.499 120.200 0.004 0.000 2.242 31 E HA 0.035 4.387 4.350 0.004 0.000 0.275 31 E C -1.391 175.212 176.600 0.004 0.000 1.002 31 E CA -1.023 55.380 56.400 0.004 0.000 0.841 31 E CB 0.847 30.550 29.700 0.006 0.000 1.109 31 E HN -0.637 7.593 8.360 0.004 0.132 0.394 32 Q N 1.363 121.165 119.800 0.004 0.000 2.348 32 Q HA 0.410 4.752 4.340 0.004 0.000 0.271 32 Q C -2.280 173.723 176.000 0.004 0.000 1.067 32 Q CA -3.244 52.562 55.803 0.004 0.000 0.839 32 Q CB 0.293 29.033 28.738 0.004 0.000 1.354 32 Q HN 0.036 8.309 8.270 0.004 0.000 0.447 33 P HA -0.242 4.300 4.420 0.002 -0.120 0.271 33 P C -1.423 175.879 177.300 0.003 0.000 1.197 33 P CA 0.523 63.626 63.100 0.003 0.000 0.777 33 P CB 0.450 32.153 31.700 0.004 0.000 0.827 34 A N 2.904 125.724 122.820 -0.000 0.000 2.488 34 A HA 0.384 4.706 4.320 0.003 0.000 0.298 34 A C -2.185 175.392 177.584 -0.011 0.000 1.044 34 A CA -0.300 51.736 52.037 -0.003 0.000 0.693 34 A CB 3.466 22.464 19.000 -0.003 0.000 1.272 34 A HN 0.556 8.704 8.150 -0.003 0.000 0.402 35 T N 2.241 116.794 114.554 -0.003 0.000 2.885 35 T HA 0.583 5.074 4.350 -0.017 -0.152 0.285 35 T C -0.654 174.030 174.700 -0.026 0.000 1.019 35 T CA -1.360 60.740 62.100 0.000 0.000 1.010 35 T CB 2.151 71.052 68.868 0.056 0.000 1.022 35 T HN -0.209 8.034 8.240 0.005 0.000 0.466 36 C N 5.952 125.216 119.300 -0.061 0.000 2.415 36 C HA 0.525 4.968 4.460 -0.029 0.000 0.369 36 C C -0.874 174.027 174.990 -0.149 0.000 1.279 36 C CA -3.438 55.538 59.018 -0.069 0.000 1.886 36 C CB 0.737 28.433 27.740 -0.073 0.000 2.468 36 C HN 0.551 8.646 8.230 -0.059 0.099 0.553 37 P HA 0.052 4.281 4.420 -0.319 0.000 0.241 37 P C -0.877 176.182 177.300 -0.403 0.000 1.191 37 P CA 1.755 64.694 63.100 -0.269 0.000 0.771 37 P CB -0.013 31.606 31.700 -0.136 0.000 0.929 38 I N -1.275 119.085 120.570 -0.351 0.000 2.681 38 I HA -0.035 3.938 4.170 -0.328 0.000 0.247 38 I C 1.140 177.098 176.117 -0.264 0.000 1.091 38 I CA 1.516 62.597 61.300 -0.365 0.000 1.442 38 I CB 1.053 38.661 38.000 -0.653 0.000 1.219 38 I HN -0.262 7.726 8.210 -0.254 0.069 0.451 39 C N -4.016 115.243 119.300 -0.068 0.000 2.994 39 C HA 0.362 4.876 4.460 0.090 0.000 0.284 39 C C -0.157 174.918 174.990 0.142 0.000 1.404 39 C CA -1.547 57.533 59.018 0.104 0.000 1.775 39 C CB 0.291 28.207 27.740 0.293 0.000 2.458 39 C HN -0.471 7.773 8.230 0.022 0.000 0.593 40 Y N -2.004 118.332 120.300 0.059 0.000 4.538 40 Y HA -0.506 4.190 4.550 0.004 -0.144 0.225 40 Y C -0.207 175.688 175.900 -0.008 0.000 1.074 40 Y CA 1.015 59.126 58.100 0.017 0.000 1.942 40 Y CB -3.156 35.313 38.460 0.016 0.000 1.618 40 Y HN -0.509 7.440 8.280 -0.439 0.067 0.642 41 A N -1.282 121.576 122.820 0.063 0.000 2.498 41 A HA -0.070 4.266 4.320 0.027 0.000 0.239 41 A C -1.199 176.328 177.584 -0.096 0.000 1.068 41 A CA 0.586 52.592 52.037 -0.051 0.000 0.766 41 A CB 1.112 19.958 19.000 -0.256 0.000 1.003 41 A HN -0.907 7.231 8.150 0.064 0.050 0.497 42 V N 2.583 122.465 119.914 -0.053 0.000 2.348 42 V HA 0.189 4.396 4.120 -0.031 -0.106 0.270 42 V C -0.704 175.356 176.094 -0.058 0.000 1.037 42 V CA 0.059 62.337 62.300 -0.038 0.000 0.872 42 V CB 0.205 32.026 31.823 -0.003 0.000 1.002 42 V HN 0.041 8.215 8.190 -0.026 0.000 0.464 43 I N 8.284 128.813 120.570 -0.068 0.000 2.354 43 I HA 0.242 4.392 4.170 -0.033 0.000 0.292 43 I C -0.075 176.032 176.117 -0.017 0.000 0.989 43 I CA -2.444 58.829 61.300 -0.045 0.000 1.188 43 I CB 0.865 38.832 38.000 -0.054 0.000 1.342 43 I HN 1.048 9.118 8.210 -0.070 0.098 0.457 44 R N 5.287 125.784 120.500 -0.005 0.000 2.055 44 R HA -0.235 4.105 4.340 -0.001 0.000 0.228 44 R C 0.312 176.614 176.300 0.003 0.000 1.143 44 R CA 2.951 59.051 56.100 0.000 0.000 0.945 44 R CB 0.228 30.531 30.300 0.004 0.000 0.841 44 R HN 0.406 8.674 8.270 -0.003 0.000 0.429 45 Q N -1.169 118.635 119.800 0.007 0.000 2.286 45 Q HA 0.012 4.357 4.340 0.007 0.000 0.257 45 Q C 1.047 177.053 176.000 0.011 0.000 0.941 45 Q CA -0.105 55.704 55.803 0.009 0.000 0.912 45 Q CB 0.658 29.403 28.738 0.012 0.000 1.192 45 Q HN -0.139 8.136 8.270 0.008 0.000 0.410 46 S N 7.123 122.828 115.700 0.009 0.000 2.382 46 S HA -0.363 4.114 4.470 0.010 0.000 0.228 46 S C 1.357 175.966 174.600 0.016 0.000 1.027 46 S CA 4.031 62.237 58.200 0.011 0.000 0.991 46 S CB -0.040 63.164 63.200 0.007 0.000 0.823 46 S HN 0.189 8.655 8.310 0.008 -0.152 0.469 47 R N 0.055 120.563 120.500 0.014 0.000 2.081 47 R HA -0.311 4.037 4.340 0.014 0.000 0.235 47 R C 1.653 177.970 176.300 0.028 0.000 1.131 47 R CA 3.219 59.329 56.100 0.017 0.000 0.960 47 R CB -0.996 29.312 30.300 0.013 0.000 0.856 47 R HN -0.464 7.804 8.270 0.012 0.009 0.436 48 N N -0.184 118.534 118.700 0.030 0.000 2.289 48 N HA -0.210 4.558 4.740 0.047 0.000 0.184 48 N C 2.006 177.559 175.510 0.072 0.000 1.016 48 N CA 2.511 55.588 53.050 0.046 0.000 0.872 48 N CB -1.141 37.368 38.487 0.038 0.000 0.973 48 N HN 0.113 8.507 8.380 0.024 0.000 0.433 49 L N 0.872 122.129 121.223 0.056 0.000 2.012 49 L HA -0.322 4.068 4.340 0.084 0.000 0.210 49 L C 1.146 178.090 176.870 0.124 0.000 1.073 49 L CA 2.977 57.864 54.840 0.078 0.000 0.748 49 L CB -0.247 41.835 42.059 0.038 0.000 0.891 49 L HN -0.812 7.297 8.230 0.036 0.143 0.431 50 R N -2.674 117.871 120.500 0.075 0.000 2.091 50 R HA -0.445 3.928 4.340 0.057 0.000 0.238 50 R C 2.428 178.775 176.300 0.080 0.000 1.136 50 R CA 3.870 60.005 56.100 0.059 0.000 0.959 50 R CB -0.512 29.799 30.300 0.018 0.000 0.856 50 R HN -0.701 7.599 8.270 0.051 0.000 0.437 51 R N -1.084 119.464 120.500 0.080 0.000 2.096 51 R HA -0.285 4.232 4.340 0.050 -0.147 0.235 51 R C 2.298 178.662 176.300 0.108 0.000 1.127 51 R CA 3.209 59.354 56.100 0.074 0.000 0.968 51 R CB -0.289 30.048 30.300 0.061 0.000 0.861 51 R HN -0.752 7.479 8.270 0.071 0.082 0.440 52 H N -0.242 118.864 119.070 0.059 0.000 2.421 52 H HA -0.224 4.357 4.556 0.042 0.000 0.298 52 H C 1.961 177.374 175.328 0.141 0.000 1.087 52 H CA 3.747 59.840 56.048 0.074 0.000 1.330 52 H CB -0.124 29.686 29.762 0.081 0.000 1.388 52 H HN -0.143 8.172 8.280 0.236 0.106 0.526 53 L N -1.696 119.654 121.223 0.212 0.000 2.017 53 L HA -0.374 4.253 4.340 0.477 0.000 0.208 53 L C 2.446 179.466 176.870 0.250 0.000 1.073 53 L CA 3.038 58.063 54.840 0.309 0.000 0.745 53 L CB -0.439 41.770 42.059 0.250 0.000 0.894 53 L HN -0.633 7.618 8.230 0.244 0.125 0.432 54 E N -2.776 117.507 120.200 0.137 0.000 2.274 54 E HA -0.300 4.075 4.350 0.209 0.099 0.194 54 E C 2.321 178.926 176.600 0.009 0.000 0.996 54 E CA 3.115 59.581 56.400 0.110 0.000 0.840 54 E CB -0.514 29.222 29.700 0.060 0.000 0.772 54 E HN -0.625 7.796 8.360 0.102 0.000 0.491 55 L N -1.553 119.626 121.223 -0.074 0.000 2.034 55 L HA -0.216 4.076 4.340 -0.079 0.000 0.203 55 L C 2.066 178.783 176.870 -0.255 0.000 1.074 55 L CA 2.562 57.321 54.840 -0.135 0.000 0.748 55 L CB 0.318 42.304 42.059 -0.122 0.000 0.905 55 L HN -0.326 7.729 8.230 -0.067 0.135 0.439 56 R N -5.091 115.096 120.500 -0.520 0.000 2.515 56 R HA 0.123 4.202 4.340 -0.434 0.000 0.294 56 R C -0.288 175.396 176.300 -1.027 0.000 1.021 56 R CA -0.251 55.422 56.100 -0.712 0.000 1.081 56 R CB -0.092 29.698 30.300 -0.850 0.000 1.263 56 R HN -0.405 7.459 8.270 -0.676 0.000 0.557 57 H N -2.214 116.753 119.070 -0.173 0.000 2.725 57 H HA 0.138 4.550 4.556 -0.241 0.000 0.129 57 H C 0.617 175.770 175.328 -0.290 0.000 1.173 57 H CA 0.978 56.890 56.048 -0.226 0.000 1.137 57 H CB 1.841 31.493 29.762 -0.183 0.000 0.808 57 H HN -0.434 7.639 8.280 -0.237 0.064 0.250 58 F N 0.142 120.137 119.950 0.076 0.000 2.697 58 F HA 0.022 4.565 4.527 0.027 0.000 0.297 58 F C 0.619 176.414 175.800 -0.008 0.000 1.203 58 F CA 0.198 58.214 58.000 0.026 0.000 1.421 58 F CB -0.604 38.410 39.000 0.024 0.000 1.033 58 F HN 0.533 9.000 8.300 0.468 0.113 0.512 59 A N -2.115 120.744 122.820 0.065 0.000 2.239 59 A HA -0.092 4.305 4.320 0.044 -0.051 0.209 59 A C -0.279 177.314 177.584 0.016 0.000 1.171 59 A CA 0.370 52.421 52.037 0.023 0.000 0.768 59 A CB -0.305 18.671 19.000 -0.039 0.000 0.790 59 A HN 0.029 8.051 8.150 0.001 0.129 0.478 60 K N 0.469 120.882 120.400 0.021 0.000 2.098 60 K HA 0.239 4.559 4.320 -0.001 0.000 0.257 60 K C -2.482 174.140 176.600 0.036 0.000 0.999 60 K CA -2.022 54.271 56.287 0.011 0.000 0.924 60 K CB -0.508 31.986 32.500 -0.010 0.000 1.028 60 K HN -0.440 7.724 8.250 0.028 0.103 0.466 61 P HA -0.051 4.385 4.420 0.026 0.000 0.263 61 P C -0.044 177.281 177.300 0.041 0.000 1.175 61 P CA 0.071 63.188 63.100 0.027 0.000 0.761 61 P CB 0.547 32.257 31.700 0.016 0.000 0.794 62 G N 1.717 110.542 108.800 0.043 0.000 2.848 62 G HA2 -0.061 3.944 3.960 0.074 0.000 0.208 62 G HA3 -0.061 3.925 3.960 0.043 0.000 0.208 62 G C -0.487 174.434 174.900 0.036 0.000 1.152 62 G CA 0.014 45.144 45.100 0.050 0.000 0.789 62 G HN 0.186 8.497 8.290 0.035 0.000 0.531 63 V N 0.000 119.930 119.914 0.027 0.000 2.409 63 V HA 0.000 4.131 4.120 0.019 0.000 0.244 63 V CA 0.000 62.312 62.300 0.019 0.000 1.235 63 V CB 0.000 31.831 31.823 0.013 0.000 1.184 63 V HN 0.000 8.113 8.190 0.026 0.092 0.556