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 2qns_1_B DATA FIRST_RESID 10 DATA SEQUENCE AQARKLVEQL KMEANIDRIK VSKAAADLMA YCEAHAKEDP LLTPVPASEN DATA SEQUENCE PFR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.583 177.584 -0.001 0.000 1.274 10 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 10 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 11 Q N 0.154 119.954 119.800 -0.001 0.000 1.527 11 Q HA 0.147 4.487 4.340 0.001 0.000 0.160 11 Q C 1.102 177.101 176.000 -0.001 0.000 0.633 11 Q CA 1.292 57.095 55.803 -0.001 0.000 0.681 11 Q CB -0.931 27.806 28.738 -0.001 0.000 1.163 11 Q HN 1.629 nan 8.270 nan 0.000 0.361 12 A N 2.320 125.139 122.820 -0.001 0.000 1.878 12 A HA 0.087 4.408 4.320 0.001 0.000 0.213 12 A C 1.931 179.514 177.584 -0.001 0.000 1.192 12 A CA 2.033 54.069 52.037 -0.001 0.000 0.619 12 A CB -0.568 18.431 19.000 -0.001 0.000 0.837 12 A HN 0.445 nan 8.150 nan 0.000 0.446 13 R N -1.076 119.423 120.500 -0.001 0.000 3.486 13 R HA -0.367 3.974 4.340 0.001 0.000 0.233 13 R C 1.144 177.443 176.300 -0.001 0.000 1.054 13 R CA 2.516 58.615 56.100 -0.001 0.000 1.123 13 R CB -0.636 29.663 30.300 -0.001 0.000 1.420 13 R HN 0.589 nan 8.270 nan 0.000 0.519 14 K N -1.419 118.980 120.400 -0.001 0.000 2.665 14 K HA 0.198 4.519 4.320 0.001 0.000 0.197 14 K C 1.481 178.080 176.600 -0.002 0.000 1.463 14 K CA 0.214 56.500 56.287 -0.001 0.000 1.107 14 K CB 0.024 32.523 32.500 -0.001 0.000 1.584 14 K HN 0.079 nan 8.250 nan 0.000 0.558 15 L N 1.864 123.086 121.223 -0.002 0.000 2.551 15 L HA -0.107 4.234 4.340 0.001 0.000 0.230 15 L C 1.441 178.310 176.870 -0.002 0.000 1.163 15 L CA 0.855 55.694 54.840 -0.002 0.000 0.826 15 L CB 0.103 42.161 42.059 -0.002 0.000 0.943 15 L HN 0.043 nan 8.230 nan 0.000 0.452 16 V N -1.504 118.409 119.914 -0.002 0.000 2.939 16 V HA -0.034 4.086 4.120 0.001 0.000 0.228 16 V C 1.974 178.067 176.094 -0.002 0.000 1.162 16 V CA 0.310 62.609 62.300 -0.002 0.000 1.222 16 V CB 0.286 32.108 31.823 -0.001 0.000 1.053 16 V HN 0.176 nan 8.190 nan 0.000 0.504 17 E N 0.347 120.546 120.200 -0.001 0.000 2.399 17 E HA -0.338 4.012 4.350 0.001 0.000 0.231 17 E C 1.968 178.567 176.600 -0.002 0.000 1.124 17 E CA 2.067 58.466 56.400 -0.001 0.000 0.941 17 E CB -0.321 29.378 29.700 -0.001 0.000 0.790 17 E HN 0.445 nan 8.360 nan 0.000 0.461 18 Q N -0.806 118.993 119.800 -0.002 0.000 2.134 18 Q HA 0.126 4.467 4.340 0.001 0.000 0.195 18 Q C 2.420 178.419 176.000 -0.002 0.000 0.958 18 Q CA 0.643 56.445 55.803 -0.002 0.000 0.840 18 Q CB 0.008 28.745 28.738 -0.002 0.000 0.918 18 Q HN 0.362 nan 8.270 nan 0.000 0.467 19 L N 0.335 121.556 121.223 -0.002 0.000 2.341 19 L HA 0.023 4.364 4.340 0.001 0.000 0.214 19 L C 2.341 179.210 176.870 -0.002 0.000 1.115 19 L CA 0.567 55.406 54.840 -0.002 0.000 0.820 19 L CB -0.213 41.844 42.059 -0.002 0.000 0.944 19 L HN 0.032 nan 8.230 nan 0.000 0.452 20 K N 0.990 121.389 120.400 -0.002 0.000 2.211 20 K HA -0.155 4.166 4.320 0.001 0.000 0.203 20 K C 2.019 178.618 176.600 -0.002 0.000 1.050 20 K CA 1.449 57.735 56.287 -0.002 0.000 0.945 20 K CB 0.105 32.604 32.500 -0.001 0.000 0.732 20 K HN 0.341 nan 8.250 nan 0.000 0.451 21 M N -0.972 118.627 119.600 -0.002 0.000 2.461 21 M HA 0.033 4.514 4.480 0.001 0.000 0.255 21 M C 1.206 177.505 176.300 -0.002 0.000 1.137 21 M CA 0.974 56.273 55.300 -0.002 0.000 1.086 21 M CB 0.550 33.149 32.600 -0.002 0.000 1.356 21 M HN 0.038 nan 8.290 nan 0.000 0.487 22 E N 0.678 120.877 120.200 -0.003 0.000 2.441 22 E HA 0.393 4.744 4.350 0.001 0.000 0.212 22 E C 0.522 177.120 176.600 -0.003 0.000 0.840 22 E CA 0.212 56.610 56.400 -0.003 0.000 1.143 22 E CB 0.060 29.758 29.700 -0.003 0.000 1.153 22 E HN 0.345 nan 8.360 nan 0.000 0.539 23 A N 1.383 124.201 122.820 -0.003 0.000 2.507 23 A HA 0.046 4.366 4.320 0.001 0.000 0.281 23 A C -0.000 177.582 177.584 -0.002 0.000 1.154 23 A CA 0.340 52.376 52.037 -0.002 0.000 0.828 23 A CB -0.598 18.401 19.000 -0.002 0.000 1.069 23 A HN 0.476 nan 8.150 nan 0.000 0.522 24 N N 1.740 120.439 118.700 -0.002 0.000 2.927 24 N HA 0.352 5.093 4.740 0.001 0.000 0.156 24 N C 0.804 176.313 175.510 -0.002 0.000 1.474 24 N CA 0.167 53.216 53.050 -0.001 0.000 1.124 24 N CB 0.092 38.579 38.487 -0.001 0.000 1.132 24 N HN 0.939 nan 8.380 nan 0.000 0.444 25 I N 0.725 121.294 120.570 -0.001 0.000 7.332 25 I HA -0.289 3.882 4.170 0.001 0.000 0.126 25 I C -1.364 174.753 176.117 -0.001 0.000 1.526 25 I CA 0.920 62.219 61.300 -0.001 0.000 2.393 25 I CB -0.701 37.298 38.000 -0.002 0.000 3.049 25 I HN 0.443 nan 8.210 nan 0.000 0.265 26 D N 1.950 122.349 120.400 -0.001 0.000 2.624 26 D HA 0.714 5.355 4.640 0.001 0.000 0.257 26 D C -0.485 175.815 176.300 -0.001 0.000 1.167 26 D CA -0.695 53.305 54.000 -0.000 0.000 1.086 26 D CB 1.003 41.803 40.800 0.000 0.000 1.210 26 D HN 0.665 nan 8.370 nan 0.000 0.631 27 R N -0.334 120.166 120.500 0.000 0.000 2.943 27 R HA 0.110 4.451 4.340 0.001 0.000 0.276 27 R C -0.932 175.368 176.300 0.000 0.000 1.076 27 R CA -0.381 55.719 56.100 -0.000 0.000 0.899 27 R CB 0.083 30.383 30.300 -0.001 0.000 1.424 27 R HN 0.272 nan 8.270 nan 0.000 0.344 28 I N 3.802 124.372 120.570 0.001 0.000 3.085 28 I HA -0.130 4.041 4.170 0.001 0.000 0.301 28 I C 0.447 176.566 176.117 0.002 0.000 0.959 28 I CA 0.779 62.080 61.300 0.002 0.000 2.708 28 I CB -0.488 37.514 38.000 0.002 0.000 1.673 28 I HN 0.157 nan 8.210 nan 0.000 1.213 29 K N 1.967 122.368 120.400 0.002 0.000 2.587 29 K HA -0.184 4.137 4.320 0.001 0.000 0.252 29 K C 1.489 178.091 176.600 0.003 0.000 1.092 29 K CA 0.068 56.357 56.287 0.003 0.000 1.135 29 K CB -0.187 32.316 32.500 0.003 0.000 0.921 29 K HN 0.259 nan 8.250 nan 0.000 0.504 30 V N 2.341 122.256 119.914 0.002 0.000 2.418 30 V HA -0.408 3.712 4.120 0.001 0.000 0.258 30 V C 2.602 178.699 176.094 0.005 0.000 1.088 30 V CA 2.431 64.733 62.300 0.003 0.000 1.091 30 V CB -0.800 31.024 31.823 0.002 0.000 0.669 30 V HN 0.941 nan 8.190 nan 0.000 0.461 31 S N -0.086 115.617 115.700 0.006 0.000 2.399 31 S HA -0.415 4.055 4.470 0.001 0.000 0.235 31 S C 1.938 176.543 174.600 0.009 0.000 1.063 31 S CA 2.443 60.647 58.200 0.007 0.000 1.070 31 S CB -0.403 62.801 63.200 0.007 0.000 0.904 31 S HN 0.730 nan 8.310 nan 0.000 0.456 32 K N 1.168 121.573 120.400 0.009 0.000 2.108 32 K HA 0.293 4.614 4.320 0.001 0.000 0.204 32 K C 2.525 179.132 176.600 0.012 0.000 1.036 32 K CA 0.710 57.004 56.287 0.011 0.000 0.965 32 K CB -0.719 31.787 32.500 0.009 0.000 0.804 32 K HN 0.332 nan 8.250 nan 0.000 0.454 33 A N 1.609 124.434 122.820 0.008 0.000 1.899 33 A HA -0.350 3.971 4.320 0.001 0.000 0.230 33 A C 2.295 179.884 177.584 0.008 0.000 1.593 33 A CA 2.962 55.002 52.037 0.005 0.000 0.728 33 A CB -1.575 17.426 19.000 0.001 0.000 0.848 33 A HN 0.561 nan 8.150 nan 0.000 0.490 34 A N -1.565 121.260 122.820 0.009 0.000 2.216 34 A HA 0.358 4.678 4.320 0.001 0.000 0.214 34 A C 2.170 179.766 177.584 0.021 0.000 1.160 34 A CA 1.831 53.876 52.037 0.012 0.000 0.725 34 A CB -0.762 18.244 19.000 0.010 0.000 0.784 34 A HN 1.236 nan 8.150 nan 0.000 0.472 35 A N -0.458 122.377 122.820 0.025 0.000 1.878 35 A HA 0.001 4.322 4.320 0.001 0.000 0.215 35 A C 1.750 179.363 177.584 0.048 0.000 1.310 35 A CA 1.068 53.126 52.037 0.034 0.000 0.612 35 A CB -0.698 18.320 19.000 0.031 0.000 0.989 35 A HN 0.358 nan 8.150 nan 0.000 0.472 36 D N -0.058 120.372 120.400 0.050 0.000 4.269 36 D HA -0.279 4.361 4.640 0.001 0.000 0.343 36 D C 1.853 178.214 176.300 0.101 0.000 1.351 36 D CA 2.214 56.257 54.000 0.072 0.000 1.052 36 D CB -0.497 40.333 40.800 0.048 0.000 0.912 36 D HN 0.339 nan 8.370 nan 0.000 0.642 37 L N 0.171 121.429 121.223 0.059 0.000 1.988 37 L HA -0.276 4.064 4.340 0.001 0.000 0.240 37 L C 2.866 179.798 176.870 0.103 0.000 1.096 37 L CA 2.166 57.041 54.840 0.058 0.000 0.827 37 L CB -0.972 41.098 42.059 0.019 0.000 0.916 37 L HN 0.295 nan 8.230 nan 0.000 0.440 38 M N -0.124 119.517 119.600 0.069 0.000 2.255 38 M HA -0.187 4.294 4.480 0.001 0.000 0.259 38 M C 1.185 177.535 176.300 0.083 0.000 1.071 38 M CA 2.247 57.586 55.300 0.065 0.000 1.074 38 M CB -0.104 32.522 32.600 0.043 0.000 1.384 38 M HN 0.335 nan 8.290 nan 0.000 0.415 39 A N -1.155 121.723 122.820 0.096 0.000 2.793 39 A HA 0.185 4.506 4.320 0.001 0.000 0.301 39 A C 0.682 178.348 177.584 0.138 0.000 1.172 39 A CA -0.706 51.384 52.037 0.088 0.000 0.973 39 A CB -0.515 18.516 19.000 0.053 0.000 1.164 39 A HN 0.695 nan 8.150 nan 0.000 0.542 40 Y N 0.485 120.823 120.300 0.063 0.000 2.190 40 Y HA -0.019 4.532 4.550 0.001 0.000 0.290 40 Y C 1.553 177.552 175.900 0.165 0.000 1.115 40 Y CA 0.880 59.046 58.100 0.110 0.000 1.107 40 Y CB -0.407 38.085 38.460 0.053 0.000 1.033 40 Y HN 0.427 nan 8.280 nan 0.000 0.502 41 C N 3.561 123.095 119.300 0.390 0.000 2.637 41 C HA 0.037 4.498 4.460 0.001 0.000 0.403 41 C C 0.695 175.756 174.990 0.117 0.000 1.361 41 C CA 0.414 59.546 59.018 0.189 0.000 1.339 41 C CB -2.199 25.643 27.740 0.170 0.000 2.293 41 C HN 0.656 nan 8.230 nan 0.000 0.620 42 E N 0.364 120.599 120.200 0.058 0.000 2.653 42 E HA 0.128 4.478 4.350 0.001 0.000 0.218 42 E C 2.013 178.593 176.600 -0.034 0.000 0.911 42 E CA 0.457 56.870 56.400 0.021 0.000 1.355 42 E CB 0.241 29.949 29.700 0.015 0.000 1.314 42 E HN 0.740 nan 8.360 nan 0.000 0.686 43 A N 1.274 124.044 122.820 -0.082 0.000 1.842 43 A HA -0.197 4.124 4.320 0.001 0.000 0.217 43 A C 1.247 178.661 177.584 -0.284 0.000 1.206 43 A CA 1.572 53.476 52.037 -0.222 0.000 0.630 43 A CB -0.907 17.891 19.000 -0.337 0.000 0.839 43 A HN 0.241 nan 8.150 nan 0.000 0.447 44 H N -0.430 118.519 119.070 -0.201 0.000 2.842 44 H HA 0.499 5.056 4.556 0.001 0.000 0.312 44 H C 1.198 176.492 175.328 -0.058 0.000 1.137 44 H CA 0.399 56.351 56.048 -0.160 0.000 1.176 44 H CB -0.190 29.409 29.762 -0.272 0.000 1.361 44 H HN 0.483 nan 8.280 nan 0.000 0.557 45 A N 0.198 123.031 122.820 0.021 0.000 2.308 45 A HA 0.072 4.392 4.320 0.001 0.000 0.217 45 A C 1.738 179.331 177.584 0.016 0.000 1.216 45 A CA 0.264 52.321 52.037 0.033 0.000 0.864 45 A CB 0.223 19.237 19.000 0.023 0.000 0.902 45 A HN 0.074 nan 8.150 nan 0.000 0.499 46 K N 0.882 121.281 120.400 -0.002 0.000 2.414 46 K HA 0.145 4.465 4.320 0.001 0.000 0.204 46 K C 0.386 176.988 176.600 0.003 0.000 1.026 46 K CA 0.618 56.900 56.287 -0.008 0.000 1.108 46 K CB 0.142 32.623 32.500 -0.031 0.000 0.855 46 K HN 0.636 nan 8.250 nan 0.000 0.517 47 E N -1.749 118.463 120.200 0.020 0.000 2.835 47 E HA 0.079 4.429 4.350 0.001 0.000 0.183 47 E C -0.783 175.846 176.600 0.048 0.000 0.934 47 E CA -0.256 56.163 56.400 0.031 0.000 1.324 47 E CB 0.025 29.745 29.700 0.033 0.000 1.038 47 E HN -0.084 nan 8.360 nan 0.000 0.481 48 D N 3.021 123.450 120.400 0.049 0.000 2.435 48 D HA 0.125 4.766 4.640 0.001 0.000 0.230 48 D C -1.567 174.756 176.300 0.038 0.000 1.215 48 D CA -2.380 51.650 54.000 0.050 0.000 0.947 48 D CB 1.344 42.176 40.800 0.054 0.000 1.048 48 D HN -0.038 nan 8.370 nan 0.000 0.512 49 P HA -0.139 nan 4.420 nan 0.000 0.219 49 P C 1.358 178.678 177.300 0.033 0.000 1.144 49 P CA 0.916 64.037 63.100 0.036 0.000 0.806 49 P CB 0.312 32.039 31.700 0.044 0.000 0.771 50 L N -2.850 118.391 121.223 0.031 0.000 2.416 50 L HA 0.047 4.387 4.340 0.001 0.000 0.216 50 L C 2.142 179.025 176.870 0.022 0.000 1.098 50 L CA 0.259 55.113 54.840 0.024 0.000 0.840 50 L CB -0.467 41.604 42.059 0.021 0.000 0.981 50 L HN 0.055 nan 8.230 nan 0.000 0.462 51 L N 0.126 121.364 121.223 0.026 0.000 1.883 51 L HA -0.022 4.318 4.340 0.001 0.000 0.221 51 L C 0.675 177.557 176.870 0.020 0.000 1.122 51 L CA 0.512 55.367 54.840 0.024 0.000 1.006 51 L CB -0.254 41.823 42.059 0.030 0.000 0.960 51 L HN 0.099 nan 8.230 nan 0.000 0.533 52 T N 1.717 116.282 114.554 0.019 0.000 2.097 52 T HA -0.121 4.229 4.350 0.001 0.000 0.243 52 T C -2.351 172.361 174.700 0.019 0.000 1.038 52 T CA -0.272 61.839 62.100 0.017 0.000 1.640 52 T CB -0.614 68.265 68.868 0.019 0.000 1.030 52 T HN 0.176 nan 8.240 nan 0.000 0.404 53 P HA 0.784 nan 4.420 nan 0.000 0.304 53 P C -0.787 176.523 177.300 0.017 0.000 1.310 53 P CA -0.690 62.421 63.100 0.018 0.000 0.796 53 P CB 1.147 32.857 31.700 0.016 0.000 1.297 54 V N -0.143 119.782 119.914 0.018 0.000 2.966 54 V HA 0.245 4.365 4.120 0.001 0.000 0.288 54 V C -2.566 173.538 176.094 0.017 0.000 1.380 54 V CA -1.613 60.698 62.300 0.018 0.000 0.966 54 V CB 1.704 33.540 31.823 0.023 0.000 1.115 54 V HN 0.497 nan 8.190 nan 0.000 0.436 55 P HA -0.186 nan 4.420 nan 0.000 0.240 55 P C 0.966 178.274 177.300 0.013 0.000 1.057 55 P CA 1.294 64.400 63.100 0.010 0.000 0.792 55 P CB -0.131 31.573 31.700 0.007 0.000 0.669 56 A N 2.945 125.773 122.820 0.013 0.000 2.030 56 A HA -0.299 4.022 4.320 0.001 0.000 0.226 56 A C 1.332 178.924 177.584 0.013 0.000 1.282 56 A CA 2.424 54.469 52.037 0.014 0.000 0.691 56 A CB -1.071 17.935 19.000 0.010 0.000 0.829 56 A HN 0.671 nan 8.150 nan 0.000 0.497 57 S N -2.502 113.203 115.700 0.008 0.000 2.718 57 S HA 0.428 4.898 4.470 0.001 0.000 0.292 57 S C 0.791 175.392 174.600 0.002 0.000 1.125 57 S CA 0.194 58.396 58.200 0.004 0.000 1.013 57 S CB 0.947 64.147 63.200 -0.000 0.000 1.192 57 S HN 0.451 nan 8.310 nan 0.000 0.535 58 E N 0.624 120.820 120.200 -0.007 0.000 2.279 58 E HA -0.285 4.066 4.350 0.001 0.000 0.205 58 E C -0.217 176.373 176.600 -0.016 0.000 1.028 58 E CA 1.360 57.750 56.400 -0.016 0.000 0.830 58 E CB -0.237 29.443 29.700 -0.033 0.000 0.736 58 E HN 0.633 nan 8.360 nan 0.000 0.478 59 N N -0.601 118.099 118.700 -0.001 0.000 2.640 59 N HA 0.188 4.929 4.740 0.001 0.000 0.262 59 N C -2.620 172.911 175.510 0.035 0.000 1.174 59 N CA -1.194 51.856 53.050 0.001 0.000 0.791 59 N CB 1.973 40.467 38.487 0.012 0.000 1.279 59 N HN -0.085 nan 8.380 nan 0.000 0.535 60 P HA 0.265 nan 4.420 nan 0.000 0.244 60 P C -0.822 176.296 177.300 -0.303 0.000 1.632 60 P CA 0.275 63.245 63.100 -0.217 0.000 0.944 60 P CB 0.051 31.515 31.700 -0.394 0.000 1.569 61 F N -1.202 118.750 119.950 0.003 0.000 2.916 61 F HA 0.277 4.804 4.527 0.001 0.000 0.331 61 F C 0.708 176.510 175.800 0.003 0.000 1.268 61 F CA -0.228 57.774 58.000 0.003 0.000 1.016 61 F CB 0.586 39.588 39.000 0.004 0.000 1.386 61 F HN -0.222 nan 8.300 nan 0.000 0.503 62 R N 0.000 120.588 120.500 0.146 0.000 0.000 62 R HA 0.000 4.341 4.340 0.001 0.000 0.000 62 R CA 0.000 56.150 56.100 0.083 0.000 0.000 62 R CB 0.000 30.338 30.300 0.064 0.000 0.000 62 R HN 0.000 nan 8.270 nan 0.000 0.000