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 1c9t_1_G DATA FIRST_RESID 7 DATA SEQUENCE TTPcGPVTcS GAQMcEVDKc VcSDLHcKVK cEHGFKKDDN GcEYAcIcAD DATA SEQUENCE APQ 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.705 174.700 0.008 0.000 1.109 7 T CA 0.000 62.109 62.100 0.015 0.000 1.349 7 T CB 0.000 68.892 68.868 0.041 0.000 0.612 8 T N 1.092 115.646 114.554 0.001 0.000 3.343 8 T HA 0.473 4.823 4.350 -0.000 0.000 0.383 8 T C -3.452 171.245 174.700 -0.004 0.000 1.615 8 T CA -1.218 60.882 62.100 -0.001 0.000 1.153 8 T CB 1.755 70.619 68.868 -0.005 0.000 1.434 8 T HN 0.469 nan 8.240 nan 0.000 0.476 9 P HA 0.443 nan 4.420 nan 0.000 0.271 9 P C -0.695 176.601 177.300 -0.006 0.000 1.216 9 P CA -0.216 62.882 63.100 -0.003 0.000 0.776 9 P CB 0.689 32.388 31.700 -0.001 0.000 0.881 10 c N 3.217 121.813 118.600 -0.007 0.000 2.727 10 c HA 0.602 5.172 4.570 -0.000 0.000 0.369 10 c C 1.114 175.199 174.090 -0.009 0.000 1.067 10 c CA 1.084 57.407 56.329 -0.009 0.000 1.273 10 c CB -0.185 42.318 42.510 -0.013 0.000 1.778 10 c HN 1.004 nan 8.230 nan 0.000 0.467 11 G N 7.665 116.460 108.800 -0.008 0.000 2.651 11 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.315 11 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.315 11 G C -0.949 173.947 174.900 -0.006 0.000 1.258 11 G CA 0.643 45.739 45.100 -0.007 0.000 1.002 11 G HN 0.669 nan 8.290 nan 0.000 0.551 12 P HA 0.204 nan 4.420 nan 0.000 0.245 12 P C 0.777 178.074 177.300 -0.006 0.000 1.206 12 P CA 1.596 64.693 63.100 -0.005 0.000 0.781 12 P CB -0.103 31.593 31.700 -0.006 0.000 0.994 13 V N -2.778 117.132 119.914 -0.007 0.000 3.240 13 V HA 0.827 4.947 4.120 -0.000 0.000 0.306 13 V C -0.416 175.674 176.094 -0.007 0.000 1.227 13 V CA -0.767 61.528 62.300 -0.007 0.000 1.047 13 V CB 1.006 32.823 31.823 -0.010 0.000 1.203 13 V HN 0.057 nan 8.190 nan 0.000 0.471 14 T N -1.818 112.731 114.554 -0.008 0.000 3.031 14 T HA 0.454 4.804 4.350 -0.000 0.000 0.305 14 T C -0.522 174.173 174.700 -0.009 0.000 0.985 14 T CA -0.354 61.742 62.100 -0.006 0.000 1.008 14 T CB 0.165 69.032 68.868 -0.002 0.000 1.005 14 T HN 0.964 nan 8.240 nan 0.000 0.444 15 c N 2.802 121.394 118.600 -0.013 0.000 2.629 15 c HA 0.691 5.261 4.570 -0.000 0.000 0.410 15 c C 1.313 175.395 174.090 -0.013 0.000 1.339 15 c CA -0.378 55.939 56.329 -0.020 0.000 1.810 15 c CB -0.325 42.169 42.510 -0.027 0.000 2.549 15 c HN 0.984 nan 8.230 nan 0.000 0.589 16 S N 1.477 117.166 115.700 -0.018 0.000 2.718 16 S HA 0.676 5.146 4.470 -0.000 0.000 0.300 16 S C 1.225 175.816 174.600 -0.015 0.000 1.117 16 S CA 0.542 58.741 58.200 -0.002 0.000 1.002 16 S CB 1.079 64.281 63.200 0.004 0.000 1.092 16 S HN 1.316 nan 8.310 nan 0.000 0.542 17 G N 2.131 110.956 108.800 0.043 0.000 2.850 17 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.353 17 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.353 17 G C 1.061 175.898 174.900 -0.105 0.000 0.983 17 G CA 1.198 46.356 45.100 0.096 0.000 0.832 17 G HN 1.522 nan 8.290 nan 0.000 0.889 18 A N 0.290 122.771 122.820 -0.566 0.000 2.327 18 A HA 0.469 4.789 4.320 -0.000 0.000 0.228 18 A C 1.090 178.494 177.584 -0.299 0.000 1.275 18 A CA 0.764 52.421 52.037 -0.634 0.000 0.875 18 A CB -0.040 18.309 19.000 -1.086 0.000 0.925 18 A HN 0.601 nan 8.150 nan 0.000 0.493 19 Q N -0.509 119.180 119.800 -0.184 0.000 2.241 19 Q HA 0.532 4.872 4.340 -0.000 0.000 0.254 19 Q C -0.741 175.207 176.000 -0.086 0.000 0.917 19 Q CA -0.478 55.252 55.803 -0.122 0.000 0.919 19 Q CB 1.700 30.385 28.738 -0.088 0.000 1.237 19 Q HN 0.416 nan 8.270 nan 0.000 0.434 20 M N 1.972 121.523 119.600 -0.081 0.000 2.300 20 M HA 0.270 4.750 4.480 -0.000 0.000 0.348 20 M C -1.213 175.059 176.300 -0.048 0.000 1.151 20 M CA -0.718 54.545 55.300 -0.061 0.000 1.046 20 M CB 1.207 33.766 32.600 -0.069 0.000 1.647 20 M HN 0.799 nan 8.290 nan 0.000 0.451 21 c N 4.690 123.269 118.600 -0.036 0.000 2.499 21 c HA 0.555 5.125 4.570 -0.000 0.000 0.386 21 c C -0.033 174.040 174.090 -0.027 0.000 1.293 21 c CA -0.337 55.975 56.329 -0.029 0.000 1.884 21 c CB -0.694 41.803 42.510 -0.021 0.000 2.509 21 c HN 0.920 nan 8.230 nan 0.000 0.566 22 E N 4.239 124.424 120.200 -0.026 0.000 2.267 22 E HA 0.462 4.812 4.350 -0.000 0.000 0.241 22 E C 0.756 177.345 176.600 -0.019 0.000 0.950 22 E CA -0.051 56.335 56.400 -0.024 0.000 0.776 22 E CB 0.334 30.018 29.700 -0.026 0.000 1.207 22 E HN 0.781 nan 8.360 nan 0.000 0.436 23 V N 2.919 122.824 119.914 -0.016 0.000 0.625 23 V HA -0.527 3.593 4.120 -0.000 0.000 0.092 23 V C 1.148 177.235 176.094 -0.012 0.000 1.557 23 V CA 2.578 64.870 62.300 -0.013 0.000 3.302 23 V CB -1.306 30.509 31.823 -0.012 0.000 0.571 23 V HN 0.795 nan 8.190 nan 0.000 0.581 24 D N -1.343 119.049 120.400 -0.013 0.000 2.500 24 D HA 0.265 4.905 4.640 -0.000 0.000 0.218 24 D C 0.383 176.675 176.300 -0.013 0.000 1.140 24 D CA -0.097 53.896 54.000 -0.012 0.000 0.830 24 D CB 0.356 41.150 40.800 -0.010 0.000 1.055 24 D HN 0.452 nan 8.370 nan 0.000 0.512 25 K N 0.192 120.582 120.400 -0.016 0.000 2.385 25 K HA 0.497 4.817 4.320 -0.000 0.000 0.248 25 K C -1.120 175.466 176.600 -0.023 0.000 0.955 25 K CA -0.679 55.597 56.287 -0.018 0.000 0.816 25 K CB 2.239 34.728 32.500 -0.018 0.000 1.250 25 K HN 0.039 nan 8.250 nan 0.000 0.434 26 c N 2.367 120.951 118.600 -0.026 0.000 2.285 26 c HA 0.598 5.168 4.570 -0.000 0.000 0.335 26 c C 0.552 174.618 174.090 -0.040 0.000 1.267 26 c CA -0.830 55.479 56.329 -0.034 0.000 1.762 26 c CB -0.203 42.287 42.510 -0.033 0.000 2.365 26 c HN 0.513 nan 8.230 nan 0.000 0.527 27 V N 0.784 120.669 119.914 -0.049 0.000 3.113 27 V HA 0.757 4.877 4.120 -0.000 0.000 0.316 27 V C 0.064 176.112 176.094 -0.076 0.000 1.125 27 V CA -0.767 61.500 62.300 -0.055 0.000 1.026 27 V CB 0.836 32.629 31.823 -0.049 0.000 1.080 27 V HN 0.861 nan 8.190 nan 0.000 0.444 28 c N 0.792 119.343 118.600 -0.083 0.000 2.347 28 c HA 0.811 5.381 4.570 -0.000 0.000 0.366 28 c C 0.742 174.761 174.090 -0.119 0.000 1.241 28 c CA -0.105 56.156 56.329 -0.112 0.000 2.360 28 c CB 0.940 43.388 42.510 -0.103 0.000 2.290 28 c HN 1.023 nan 8.230 nan 0.000 0.587 29 S N -0.273 115.328 115.700 -0.166 0.000 2.600 29 S HA 0.344 4.814 4.470 -0.000 0.000 0.300 29 S C -0.493 173.951 174.600 -0.260 0.000 1.087 29 S CA -0.488 57.601 58.200 -0.184 0.000 0.965 29 S CB 1.525 64.611 63.200 -0.191 0.000 1.089 29 S HN 0.771 nan 8.310 nan 0.000 0.496 30 D N 0.531 120.796 120.400 -0.226 0.000 2.363 30 D HA 0.198 4.838 4.640 -0.000 0.000 0.214 30 D C -0.311 175.793 176.300 -0.326 0.000 1.093 30 D CA -0.122 53.736 54.000 -0.237 0.000 0.837 30 D CB 0.125 40.871 40.800 -0.089 0.000 0.948 30 D HN 0.123 nan 8.370 nan 0.000 0.507 31 L N 1.558 122.566 121.223 -0.358 0.000 2.477 31 L HA 0.223 4.563 4.340 -0.000 0.000 0.272 31 L C -0.652 175.944 176.870 -0.457 0.000 1.157 31 L CA 0.874 55.544 54.840 -0.284 0.000 0.889 31 L CB -0.090 41.847 42.059 -0.203 0.000 1.158 31 L HN 0.110 nan 8.230 nan 0.000 0.473 32 H N 1.730 120.700 119.070 -0.167 0.000 3.046 32 H HA 0.406 4.962 4.556 -0.000 0.000 0.361 32 H C -0.464 174.829 175.328 -0.059 0.000 1.235 32 H CA -0.906 54.988 56.048 -0.257 0.000 1.146 32 H CB 1.159 30.680 29.762 -0.402 0.000 1.859 32 H HN 0.856 nan 8.280 nan 0.000 0.548 33 c N 0.825 119.533 118.600 0.180 0.000 2.580 33 c HA 0.356 4.926 4.570 -0.000 0.000 0.371 33 c C 0.581 174.810 174.090 0.232 0.000 1.308 33 c CA -0.848 55.586 56.329 0.174 0.000 2.428 33 c CB 0.218 42.833 42.510 0.176 0.000 2.529 33 c HN 0.822 nan 8.230 nan 0.000 0.657 34 K N 1.927 122.418 120.400 0.152 0.000 3.141 34 K HA 0.339 4.659 4.320 -0.000 0.000 0.248 34 K C 0.463 177.115 176.600 0.086 0.000 1.282 34 K CA -0.272 56.093 56.287 0.129 0.000 1.251 34 K CB -0.102 32.447 32.500 0.083 0.000 1.533 34 K HN 0.705 nan 8.250 nan 0.000 0.409 35 V N -2.003 117.966 119.914 0.092 0.000 3.556 35 V HA 0.335 4.455 4.120 -0.000 0.000 0.292 35 V C 0.063 176.110 176.094 -0.078 0.000 1.030 35 V CA -0.846 61.453 62.300 -0.000 0.000 1.009 35 V CB 1.110 32.921 31.823 -0.020 0.000 1.242 35 V HN 0.285 nan 8.190 nan 0.000 0.431 36 K N 0.584 120.914 120.400 -0.117 0.000 2.530 36 K HA 0.430 4.750 4.320 -0.000 0.000 0.230 36 K C -1.186 175.285 176.600 -0.214 0.000 1.002 36 K CA -0.487 55.707 56.287 -0.154 0.000 1.014 36 K CB 0.563 33.003 32.500 -0.100 0.000 1.286 36 K HN 0.922 nan 8.250 nan 0.000 0.480 37 c N 3.028 121.424 118.600 -0.340 0.000 2.648 37 c HA 0.025 4.595 4.570 -0.000 0.000 0.415 37 c C 1.970 175.904 174.090 -0.260 0.000 1.366 37 c CA -0.321 55.806 56.329 -0.336 0.000 1.756 37 c CB 0.217 42.432 42.510 -0.491 0.000 2.549 37 c HN 0.940 nan 8.230 nan 0.000 0.597 38 E N 1.323 121.357 120.200 -0.276 0.000 2.058 38 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 38 E C 0.751 177.135 176.600 -0.360 0.000 0.997 38 E CA 1.590 57.773 56.400 -0.362 0.000 0.801 38 E CB 0.015 29.392 29.700 -0.539 0.000 0.746 38 E HN 0.904 nan 8.360 nan 0.000 0.450 39 H N -1.109 117.906 119.070 -0.093 0.000 2.505 39 H HA 0.343 4.899 4.556 -0.000 0.000 0.286 39 H C 0.329 175.608 175.328 -0.081 0.000 1.072 39 H CA -0.325 55.681 56.048 -0.069 0.000 1.141 39 H CB 1.125 30.860 29.762 -0.044 0.000 1.550 39 H HN 0.348 nan 8.280 nan 0.000 0.547 40 G N 0.401 109.154 108.800 -0.078 0.000 2.757 40 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.638 40 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.638 40 G C -0.652 174.145 174.900 -0.172 0.000 1.344 40 G CA -0.971 44.050 45.100 -0.132 0.000 0.855 40 G HN 0.188 nan 8.290 nan 0.000 0.537 41 F N 1.064 121.007 119.950 -0.012 0.000 2.429 41 F HA 0.420 4.947 4.527 0.000 0.000 0.348 41 F C 1.331 177.195 175.800 0.107 0.000 1.109 41 F CA 0.413 58.432 58.000 0.032 0.000 1.232 41 F CB 1.155 40.157 39.000 0.004 0.000 1.157 41 F HN 0.553 nan 8.300 nan 0.000 0.564 42 K N 3.976 124.590 120.400 0.357 0.000 2.412 42 K HA 0.117 4.437 4.320 -0.000 0.000 0.281 42 K C -0.790 176.052 176.600 0.404 0.000 1.027 42 K CA -0.146 56.320 56.287 0.298 0.000 0.989 42 K CB 0.434 33.060 32.500 0.211 0.000 0.935 42 K HN 0.573 nan 8.250 nan 0.000 0.475 43 K N 3.517 124.085 120.400 0.279 0.000 2.182 43 K HA 0.126 4.446 4.320 -0.000 0.000 0.262 43 K C -0.699 176.023 176.600 0.204 0.000 0.957 43 K CA -1.020 55.387 56.287 0.200 0.000 0.842 43 K CB 1.208 33.780 32.500 0.120 0.000 1.099 43 K HN 0.712 nan 8.250 nan 0.000 0.438 44 D N 0.425 120.879 120.400 0.090 0.000 2.398 44 D HA -0.007 4.633 4.640 -0.000 0.000 0.247 44 D C 0.071 176.403 176.300 0.053 0.000 1.227 44 D CA -0.409 53.650 54.000 0.100 0.000 0.980 44 D CB 0.442 41.186 40.800 -0.094 0.000 1.106 44 D HN 0.465 nan 8.370 nan 0.000 0.493 45 D N -1.030 119.402 120.400 0.054 0.000 2.311 45 D HA -0.150 4.490 4.640 -0.000 0.000 0.212 45 D C 0.538 176.844 176.300 0.011 0.000 0.972 45 D CA 0.890 54.910 54.000 0.034 0.000 0.887 45 D CB -0.437 40.383 40.800 0.034 0.000 0.915 45 D HN 0.344 nan 8.370 nan 0.000 0.497 46 N N -0.567 118.127 118.700 -0.009 0.000 2.353 46 N HA 0.207 4.947 4.740 -0.000 0.000 0.185 46 N C 1.422 176.917 175.510 -0.024 0.000 1.098 46 N CA 0.684 53.721 53.050 -0.022 0.000 0.872 46 N CB 0.937 39.399 38.487 -0.041 0.000 0.970 46 N HN 0.274 nan 8.380 nan 0.000 0.467 47 G N -0.704 108.085 108.800 -0.018 0.000 2.232 47 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.226 47 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.226 47 G C 0.262 175.147 174.900 -0.025 0.000 0.996 47 G CA -0.006 45.088 45.100 -0.010 0.000 0.626 47 G HN 0.388 nan 8.290 nan 0.000 0.509 48 c N 1.735 120.291 118.600 -0.073 0.000 2.656 48 c HA 0.574 5.144 4.570 -0.000 0.000 0.391 48 c C 0.761 174.787 174.090 -0.107 0.000 1.300 48 c CA -0.381 55.881 56.329 -0.113 0.000 2.302 48 c CB 0.583 42.977 42.510 -0.193 0.000 2.655 48 c HN 0.542 nan 8.230 nan 0.000 0.656 49 E N -0.123 120.039 120.200 -0.063 0.000 2.204 49 E HA 0.327 4.677 4.350 -0.000 0.000 0.276 49 E C -1.333 175.264 176.600 -0.005 0.000 0.974 49 E CA -0.305 56.141 56.400 0.077 0.000 0.815 49 E CB 0.895 30.739 29.700 0.241 0.000 1.119 49 E HN 0.549 nan 8.360 nan 0.000 0.393 50 Y N 0.969 121.335 120.300 0.110 0.000 2.411 50 Y HA 0.055 4.605 4.550 -0.000 0.000 0.333 50 Y C 1.465 177.370 175.900 0.008 0.000 1.186 50 Y CA 0.223 58.357 58.100 0.058 0.000 1.381 50 Y CB 0.817 39.337 38.460 0.099 0.000 1.273 50 Y HN 0.757 nan 8.280 nan 0.000 0.546 51 A N 1.788 124.642 122.820 0.056 0.000 1.881 51 A HA -0.292 4.028 4.320 -0.000 0.000 0.219 51 A C 1.257 178.870 177.584 0.049 0.000 1.215 51 A CA 2.106 54.103 52.037 -0.068 0.000 0.648 51 A CB -0.948 18.031 19.000 -0.035 0.000 0.832 51 A HN 0.767 nan 8.150 nan 0.000 0.455 52 c N 0.112 118.841 118.600 0.216 0.000 3.495 52 c HA 0.695 5.265 4.570 -0.000 0.000 0.201 52 c C -0.856 173.443 174.090 0.349 0.000 1.408 52 c CA -0.733 55.827 56.329 0.384 0.000 1.367 52 c CB -1.729 40.923 42.510 0.237 0.000 1.845 52 c HN 0.376 nan 8.230 nan 0.000 0.500 53 I N 2.311 123.159 120.570 0.464 0.000 2.610 53 I HA 0.335 4.505 4.170 -0.000 0.000 0.289 53 I C -0.218 176.054 176.117 0.257 0.000 1.163 53 I CA -0.222 61.221 61.300 0.239 0.000 1.044 53 I CB 1.690 39.740 38.000 0.085 0.000 1.251 53 I HN 0.214 nan 8.210 nan 0.000 0.424 54 c N 4.098 122.731 118.600 0.054 0.000 2.405 54 c HA 0.743 5.313 4.570 -0.000 0.000 0.365 54 c C 1.017 175.117 174.090 0.017 0.000 1.233 54 c CA -0.446 55.852 56.329 -0.052 0.000 2.230 54 c CB 0.950 43.369 42.510 -0.152 0.000 2.443 54 c HN 0.813 nan 8.230 nan 0.000 0.556 55 A N 1.766 124.608 122.820 0.037 0.000 2.388 55 A HA 0.292 4.612 4.320 -0.000 0.000 0.257 55 A C 0.884 178.523 177.584 0.092 0.000 1.095 55 A CA -0.114 51.968 52.037 0.074 0.000 0.791 55 A CB 0.223 19.278 19.000 0.092 0.000 1.029 55 A HN 0.926 nan 8.150 nan 0.000 0.489 56 D N 0.638 121.083 120.400 0.074 0.000 2.347 56 D HA 0.269 4.909 4.640 -0.000 0.000 0.215 56 D C 0.539 176.908 176.300 0.115 0.000 0.976 56 D CA 1.590 55.645 54.000 0.091 0.000 0.884 56 D CB 0.250 41.075 40.800 0.042 0.000 0.915 56 D HN 0.693 nan 8.370 nan 0.000 0.526 57 A N 0.625 123.459 122.820 0.023 0.000 2.604 57 A HA 0.531 4.851 4.320 -0.000 0.000 0.295 57 A C -2.782 174.626 177.584 -0.294 0.000 1.067 57 A CA -1.241 50.670 52.037 -0.210 0.000 0.683 57 A CB 1.087 20.014 19.000 -0.121 0.000 1.281 57 A HN -0.238 nan 8.150 nan 0.000 0.407 58 P HA 0.210 nan 4.420 nan 0.000 0.265 58 P C -0.130 177.100 177.300 -0.117 0.000 1.193 58 P CA 0.142 63.077 63.100 -0.276 0.000 0.765 58 P CB 0.466 31.997 31.700 -0.282 0.000 0.823 59 Q N 0.000 119.774 119.800 -0.044 0.000 0.000 59 Q HA 0.000 4.340 4.340 -0.000 0.000 0.000 59 Q CA 0.000 55.795 55.803 -0.013 0.000 0.000 59 Q CB 0.000 28.749 28.738 0.018 0.000 0.000 59 Q HN 0.000 nan 8.270 nan 0.000 0.000