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 2w26_1_B DATA FIRST_RESID 0 DATA SEQUENCE LcSLDNGDcD QFcHEEQNSV VcScARGYTL ADNGKAcIPT GPYPCGKQTL 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 0 L HA 0.000 nan 4.340 nan 0.000 0.249 0 L C 0.000 176.872 176.870 0.004 0.000 1.165 0 L CA 0.000 54.843 54.840 0.005 0.000 0.813 0 L CB 0.000 42.062 42.059 0.005 0.000 0.961 1 c N 0.637 119.239 118.600 0.003 0.000 2.401 1 c HA -0.106 4.464 4.570 -0.000 0.000 0.286 1 c C 2.697 176.785 174.090 -0.003 0.000 1.332 1 c CA 1.561 57.891 56.329 0.002 0.000 1.795 1 c CB -0.778 41.727 42.510 -0.009 0.000 1.922 1 c HN 0.546 nan 8.230 nan 0.000 0.520 2 S N -0.361 115.335 115.700 -0.006 0.000 2.561 2 S HA 0.085 4.555 4.470 -0.000 0.000 0.225 2 S C 0.396 174.994 174.600 -0.003 0.000 0.977 2 S CA 0.250 58.446 58.200 -0.006 0.000 0.926 2 S CB -0.140 63.055 63.200 -0.009 0.000 0.769 2 S HN 0.457 nan 8.310 nan 0.000 0.533 3 L N 2.756 123.979 121.223 -0.001 0.000 2.287 3 L HA 0.378 4.718 4.340 -0.000 0.000 0.280 3 L C -0.291 176.579 176.870 0.000 0.000 1.055 3 L CA -0.174 54.666 54.840 -0.000 0.000 0.863 3 L CB -0.250 41.809 42.059 0.000 0.000 1.245 3 L HN 0.007 nan 8.230 nan 0.000 0.432 4 D N 3.537 123.936 120.400 -0.000 0.000 2.704 4 D HA -0.305 4.335 4.640 -0.000 0.000 0.232 4 D C 0.791 177.091 176.300 0.000 0.000 1.183 4 D CA 1.366 55.366 54.000 -0.001 0.000 0.647 4 D CB -0.917 39.882 40.800 -0.002 0.000 1.013 4 D HN 0.901 nan 8.370 nan 0.000 0.415 5 N N -0.543 118.159 118.700 0.003 0.000 2.693 5 N HA -0.232 4.508 4.740 -0.000 0.000 0.249 5 N C 0.968 176.485 175.510 0.012 0.000 1.119 5 N CA 2.360 55.415 53.050 0.009 0.000 0.717 5 N CB -1.215 37.277 38.487 0.008 0.000 1.071 5 N HN 1.165 nan 8.380 nan 0.000 0.555 6 G N -0.105 108.701 108.800 0.009 0.000 2.203 6 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.263 6 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.263 6 G C 0.432 175.337 174.900 0.008 0.000 1.012 6 G CA 1.043 46.151 45.100 0.012 0.000 0.749 6 G HN 1.011 nan 8.290 nan 0.000 0.512 7 D N -2.836 117.565 120.400 0.002 0.000 3.076 7 D HA -0.207 4.433 4.640 -0.000 0.000 0.218 7 D C 0.863 177.157 176.300 -0.009 0.000 1.156 7 D CA 1.326 55.324 54.000 -0.004 0.000 0.921 7 D CB -1.657 39.142 40.800 -0.002 0.000 1.113 7 D HN 0.834 nan 8.370 nan 0.000 0.418 8 c N -0.089 118.507 118.600 -0.006 0.000 2.534 8 c HA 0.257 4.827 4.570 -0.000 0.000 0.385 8 c C 1.905 175.966 174.090 -0.048 0.000 1.264 8 c CA -0.736 55.582 56.329 -0.019 0.000 2.342 8 c CB 1.041 43.553 42.510 0.002 0.000 2.564 8 c HN 0.244 nan 8.230 nan 0.000 0.603 9 D N -0.384 119.965 120.400 -0.084 0.000 2.137 9 D HA -0.017 4.623 4.640 -0.000 0.000 0.202 9 D C 1.570 177.765 176.300 -0.176 0.000 0.970 9 D CA 1.460 55.387 54.000 -0.121 0.000 0.837 9 D CB 0.314 41.024 40.800 -0.151 0.000 0.981 9 D HN 0.696 nan 8.370 nan 0.000 0.475 10 Q N -1.313 118.344 119.800 -0.239 0.000 3.016 10 Q HA 0.243 4.583 4.340 -0.000 0.000 0.209 10 Q C -0.409 175.487 176.000 -0.174 0.000 1.139 10 Q CA -0.690 54.895 55.803 -0.362 0.000 0.342 10 Q CB 0.222 28.493 28.738 -0.778 0.000 5.522 10 Q HN -0.031 nan 8.270 nan 0.000 0.305 11 F N 1.065 121.012 119.950 -0.006 0.000 2.484 11 F HA 0.246 4.773 4.527 0.000 0.000 0.360 11 F C 0.185 176.048 175.800 0.104 0.000 1.101 11 F CA -1.236 56.804 58.000 0.066 0.000 1.251 11 F CB 0.361 39.425 39.000 0.106 0.000 1.132 11 F HN 0.216 nan 8.300 nan 0.000 0.570 12 c N 3.997 122.794 118.600 0.328 0.000 2.369 12 c HA 0.675 5.245 4.570 -0.000 0.000 0.322 12 c C -0.924 173.284 174.090 0.197 0.000 1.258 12 c CA -0.420 56.038 56.329 0.215 0.000 1.487 12 c CB -0.374 42.192 42.510 0.092 0.000 2.165 12 c HN 0.803 nan 8.230 nan 0.000 0.483 13 H N 2.478 121.579 119.070 0.053 0.000 2.658 13 H HA 0.370 4.926 4.556 -0.000 0.000 0.337 13 H C -0.569 174.772 175.328 0.021 0.000 1.009 13 H CA -0.210 55.857 56.048 0.031 0.000 1.231 13 H CB 1.249 31.029 29.762 0.030 0.000 1.508 13 H HN 0.643 nan 8.280 nan 0.000 0.517 14 E N 2.885 123.109 120.200 0.040 0.000 2.052 14 E HA 0.153 4.503 4.350 -0.000 0.000 0.283 14 E C -0.520 176.108 176.600 0.047 0.000 1.071 14 E CA -0.170 56.251 56.400 0.034 0.000 0.851 14 E CB 0.728 30.428 29.700 -0.000 0.000 1.066 14 E HN 0.535 nan 8.360 nan 0.000 0.396 15 E N 2.574 122.808 120.200 0.058 0.000 2.187 15 E HA 0.120 4.470 4.350 -0.000 0.000 0.268 15 E C -0.685 175.934 176.600 0.032 0.000 0.896 15 E CA -0.606 55.824 56.400 0.050 0.000 0.766 15 E CB 1.449 31.185 29.700 0.060 0.000 1.142 15 E HN 0.338 nan 8.360 nan 0.000 0.408 16 Q N 2.279 122.093 119.800 0.024 0.000 2.435 16 Q HA -0.360 3.980 4.340 -0.000 0.000 0.312 16 Q C -0.178 175.831 176.000 0.015 0.000 1.333 16 Q CA 0.848 56.661 55.803 0.017 0.000 0.883 16 Q CB -1.803 26.945 28.738 0.016 0.000 1.170 16 Q HN 0.904 nan 8.270 nan 0.000 0.443 17 N N -1.182 117.527 118.700 0.014 0.000 2.708 17 N HA -0.224 4.516 4.740 -0.000 0.000 0.251 17 N C -0.960 174.559 175.510 0.014 0.000 1.123 17 N CA 0.735 53.792 53.050 0.011 0.000 0.739 17 N CB -0.230 38.262 38.487 0.008 0.000 1.113 17 N HN 0.440 nan 8.380 nan 0.000 0.561 18 S N -0.369 115.342 115.700 0.019 0.000 2.538 18 S HA 0.475 4.945 4.470 -0.000 0.000 0.288 18 S C -0.142 174.477 174.600 0.031 0.000 1.108 18 S CA -0.643 57.569 58.200 0.021 0.000 0.971 18 S CB 1.913 65.125 63.200 0.019 0.000 1.041 18 S HN 0.122 nan 8.310 nan 0.000 0.483 19 V N 4.564 124.495 119.914 0.030 0.000 2.599 19 V HA 0.251 4.371 4.120 -0.000 0.000 0.300 19 V C -0.249 175.876 176.094 0.050 0.000 1.034 19 V CA 0.309 62.634 62.300 0.041 0.000 1.115 19 V CB 1.052 32.893 31.823 0.031 0.000 0.934 19 V HN 0.671 nan 8.190 nan 0.000 0.485 20 V N 5.038 124.999 119.914 0.079 0.000 2.525 20 V HA 0.352 4.472 4.120 -0.000 0.000 0.299 20 V C -0.209 175.944 176.094 0.099 0.000 1.034 20 V CA -0.615 61.730 62.300 0.075 0.000 0.863 20 V CB 1.711 33.579 31.823 0.074 0.000 0.999 20 V HN 0.983 nan 8.190 nan 0.000 0.423 21 c N 3.830 122.468 118.600 0.064 0.000 2.370 21 c HA 0.911 5.481 4.570 -0.000 0.000 0.354 21 c C 0.758 174.878 174.090 0.050 0.000 1.218 21 c CA -0.397 55.972 56.329 0.066 0.000 2.154 21 c CB 0.921 43.444 42.510 0.023 0.000 2.391 21 c HN 1.021 nan 8.230 nan 0.000 0.540 22 S N 0.462 116.206 115.700 0.074 0.000 2.720 22 S HA 0.869 5.339 4.470 -0.000 0.000 0.287 22 S C -1.040 173.523 174.600 -0.062 0.000 1.168 22 S CA -0.629 57.610 58.200 0.065 0.000 0.832 22 S CB 0.896 64.174 63.200 0.130 0.000 1.166 22 S HN 0.826 nan 8.310 nan 0.000 0.493 23 c N 0.462 119.021 118.600 -0.069 0.000 3.080 23 c HA 0.961 5.531 4.570 -0.000 0.000 0.307 23 c C 0.873 174.904 174.090 -0.098 0.000 1.311 23 c CA -0.619 55.508 56.329 -0.336 0.000 1.533 23 c CB 1.056 43.457 42.510 -0.182 0.000 1.970 23 c HN 1.222 nan 8.230 nan 0.000 0.467 24 A N 0.900 123.593 122.820 -0.212 0.000 2.346 24 A HA 0.515 4.835 4.320 -0.000 0.000 0.252 24 A C 0.254 177.988 177.584 0.250 0.000 1.089 24 A CA -0.130 52.022 52.037 0.192 0.000 0.797 24 A CB 0.140 19.232 19.000 0.152 0.000 1.047 24 A HN 0.878 nan 8.150 nan 0.000 0.494 25 R N -0.439 120.195 120.500 0.223 0.000 2.623 25 R HA 0.350 4.690 4.340 -0.000 0.000 0.271 25 R C 1.226 177.618 176.300 0.153 0.000 1.043 25 R CA 1.232 57.426 56.100 0.157 0.000 1.083 25 R CB 0.087 30.454 30.300 0.111 0.000 0.974 25 R HN 1.471 nan 8.270 nan 0.000 0.436 26 G N 1.028 109.867 108.800 0.065 0.000 2.213 26 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.226 26 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.226 26 G C -0.583 174.172 174.900 -0.241 0.000 0.992 26 G CA -0.387 44.664 45.100 -0.082 0.000 0.632 26 G HN 0.531 nan 8.290 nan 0.000 0.511 27 Y N 0.773 121.066 120.300 -0.012 0.000 2.562 27 Y HA 0.690 5.239 4.550 -0.000 0.000 0.343 27 Y C 0.591 176.476 175.900 -0.025 0.000 1.025 27 Y CA -0.103 57.979 58.100 -0.030 0.000 1.082 27 Y CB 2.287 40.711 38.460 -0.061 0.000 1.264 27 Y HN 0.349 nan 8.280 nan 0.000 0.478 28 T N -0.247 114.393 114.554 0.144 0.000 2.886 28 T HA 0.469 4.819 4.350 -0.000 0.000 0.292 28 T C -1.138 173.597 174.700 0.059 0.000 1.012 28 T CA -0.872 61.273 62.100 0.074 0.000 0.982 28 T CB 1.270 70.160 68.868 0.037 0.000 1.018 28 T HN 0.498 nan 8.240 nan 0.000 0.451 29 L N 3.411 124.653 121.223 0.033 0.000 2.540 29 L HA 0.523 4.863 4.340 -0.000 0.000 0.276 29 L C 0.824 177.702 176.870 0.013 0.000 1.212 29 L CA 0.478 55.325 54.840 0.012 0.000 0.893 29 L CB -0.504 41.559 42.059 0.006 0.000 1.138 29 L HN 1.049 nan 8.230 nan 0.000 0.491 30 A N 3.981 126.806 122.820 0.008 0.000 2.310 30 A HA 0.150 4.470 4.320 -0.000 0.000 0.260 30 A C 1.147 178.734 177.584 0.004 0.000 1.112 30 A CA 0.079 52.120 52.037 0.007 0.000 0.804 30 A CB 0.002 19.004 19.000 0.004 0.000 1.081 30 A HN 0.881 nan 8.150 nan 0.000 0.499 31 D N 0.523 120.925 120.400 0.003 0.000 2.149 31 D HA -0.208 4.432 4.640 -0.000 0.000 0.194 31 D C 1.294 177.594 176.300 0.002 0.000 1.001 31 D CA 2.082 56.083 54.000 0.002 0.000 0.849 31 D CB -0.277 40.524 40.800 0.001 0.000 0.939 31 D HN 0.751 nan 8.370 nan 0.000 0.449 32 N N 0.273 118.973 118.700 0.000 0.000 2.609 32 N HA -0.026 4.714 4.740 -0.000 0.000 0.190 32 N C 1.357 176.867 175.510 0.000 0.000 1.157 32 N CA 1.123 54.173 53.050 -0.000 0.000 0.918 32 N CB -0.620 37.865 38.487 -0.002 0.000 0.978 32 N HN 0.170 nan 8.380 nan 0.000 0.448 33 G N -0.407 108.393 108.800 0.001 0.000 2.203 33 G HA2 -0.370 3.589 3.960 -0.000 0.000 0.263 33 G HA3 -0.370 3.589 3.960 -0.000 0.000 0.263 33 G C 0.696 175.595 174.900 -0.002 0.000 1.012 33 G CA 1.102 46.203 45.100 0.002 0.000 0.749 33 G HN 0.561 nan 8.290 nan 0.000 0.512 34 K N -0.916 119.479 120.400 -0.008 0.000 2.485 34 K HA 0.535 4.855 4.320 -0.000 0.000 0.200 34 K C 1.460 178.041 176.600 -0.033 0.000 1.344 34 K CA 0.386 56.664 56.287 -0.015 0.000 0.948 34 K CB 0.501 32.995 32.500 -0.011 0.000 1.454 34 K HN 0.499 nan 8.250 nan 0.000 0.502 35 A N 1.047 123.851 122.820 -0.027 0.000 2.332 35 A HA 0.386 4.706 4.320 -0.000 0.000 0.258 35 A C -0.342 177.220 177.584 -0.037 0.000 1.087 35 A CA -0.258 51.758 52.037 -0.036 0.000 0.802 35 A CB 0.356 19.345 19.000 -0.017 0.000 1.042 35 A HN 0.387 nan 8.150 nan 0.000 0.489 36 c N 2.347 120.916 118.600 -0.052 0.000 2.298 36 c HA 0.563 5.133 4.570 -0.000 0.000 0.323 36 c C -0.244 173.930 174.090 0.139 0.000 1.284 36 c CA -0.618 55.700 56.329 -0.019 0.000 1.577 36 c CB -0.310 42.051 42.510 -0.247 0.000 2.249 36 c HN 0.567 nan 8.230 nan 0.000 0.497 37 I N 4.633 125.307 120.570 0.174 0.000 2.377 37 I HA 0.364 4.534 4.170 -0.000 0.000 0.293 37 I C -2.400 173.781 176.117 0.107 0.000 0.987 37 I CA -3.050 58.333 61.300 0.137 0.000 1.185 37 I CB 1.109 39.137 38.000 0.047 0.000 1.341 37 I HN 0.253 nan 8.210 nan 0.000 0.455 38 P HA 0.121 nan 4.420 nan 0.000 0.271 38 P C 1.079 178.254 177.300 -0.207 0.000 1.233 38 P CA -0.007 62.869 63.100 -0.374 0.000 0.764 38 P CB 0.565 32.073 31.700 -0.320 0.000 0.825 39 T N 0.778 115.208 114.554 -0.206 0.000 2.737 39 T HA 0.053 4.403 4.350 -0.000 0.000 0.265 39 T C 1.023 175.661 174.700 -0.104 0.000 1.038 39 T CA 1.126 63.160 62.100 -0.111 0.000 1.144 39 T CB -0.658 68.162 68.868 -0.079 0.000 0.866 39 T HN 0.431 nan 8.240 nan 0.000 0.434 40 G N 1.297 110.021 108.800 -0.127 0.000 3.211 40 G HA2 0.666 4.626 3.960 -0.000 0.000 0.262 40 G HA3 0.666 4.626 3.960 -0.000 0.000 0.262 40 G C -2.983 171.836 174.900 -0.135 0.000 1.352 40 G CA -1.598 43.443 45.100 -0.099 0.000 1.004 40 G HN 0.243 nan 8.290 nan 0.000 0.559 41 P HA 0.354 nan 4.420 nan 0.000 0.274 41 P C -1.195 176.013 177.300 -0.154 0.000 1.237 41 P CA -0.239 62.724 63.100 -0.228 0.000 0.793 41 P CB 0.121 31.693 31.700 -0.212 0.000 0.977 42 Y N -1.977 118.289 120.300 -0.057 0.000 3.027 42 Y HA -0.159 4.391 4.550 0.000 0.000 0.195 42 Y C -1.427 174.431 175.900 -0.070 0.000 1.381 42 Y CA -0.386 57.686 58.100 -0.047 0.000 1.015 42 Y CB -2.706 35.737 38.460 -0.029 0.000 1.329 42 Y HN 0.368 nan 8.280 nan 0.000 0.462 43 P HA 0.253 nan 4.420 nan 0.000 0.271 43 P C 0.488 177.799 177.300 0.019 0.000 1.218 43 P CA -0.125 62.872 63.100 -0.171 0.000 0.780 43 P CB 0.827 32.242 31.700 -0.475 0.000 0.901 44 C N 0.283 119.632 119.300 0.081 0.000 2.665 44 C HA 0.492 4.952 4.460 -0.000 0.000 0.416 44 C C 1.682 176.799 174.990 0.212 0.000 1.305 44 C CA 0.594 59.706 59.018 0.157 0.000 1.903 44 C CB -1.179 26.661 27.740 0.168 0.000 2.704 44 C HN 1.020 nan 8.230 nan 0.000 0.629 45 G N 1.932 110.818 108.800 0.142 0.000 2.184 45 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.264 45 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.264 45 G C -0.114 174.850 174.900 0.106 0.000 0.975 45 G CA 0.568 45.737 45.100 0.116 0.000 0.642 45 G HN 0.881 nan 8.290 nan 0.000 0.536 46 K N 0.966 121.437 120.400 0.119 0.000 2.235 46 K HA 0.404 4.724 4.320 -0.000 0.000 0.266 46 K C 0.616 177.266 176.600 0.083 0.000 0.980 46 K CA -0.509 55.835 56.287 0.094 0.000 0.849 46 K CB 1.378 33.933 32.500 0.092 0.000 1.098 46 K HN 0.510 nan 8.250 nan 0.000 0.445 47 Q N 0.754 120.593 119.800 0.064 0.000 2.361 47 Q HA 0.031 4.371 4.340 -0.000 0.000 0.276 47 Q C 0.160 176.204 176.000 0.073 0.000 1.022 47 Q CA 0.396 56.235 55.803 0.061 0.000 0.898 47 Q CB 0.296 29.059 28.738 0.043 0.000 1.246 47 Q HN 0.524 nan 8.270 nan 0.000 0.410 48 T N 0.784 115.392 114.554 0.091 0.000 3.579 48 T HA 0.422 4.772 4.350 -0.000 0.000 0.328 48 T C 0.147 174.894 174.700 0.077 0.000 1.481 48 T CA -0.423 61.749 62.100 0.121 0.000 1.144 48 T CB -0.415 68.566 68.868 0.188 0.000 1.205 48 T HN 0.296 nan 8.240 nan 0.000 0.812 49 L N 0.000 121.254 121.223 0.051 0.000 0.000 49 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 49 L CA 0.000 54.861 54.840 0.035 0.000 0.000 49 L CB 0.000 42.074 42.059 0.025 0.000 0.000 49 L HN 0.000 nan 8.230 nan 0.000 0.000