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 2bx9_1_J DATA FIRST_RESID 1 DATA SEQUENCE MVIATDDLEV ACPKCERAGE IEGTPCPACS GKGVILTAQG YTLLDFIQKH DATA SEQUENCE LNK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 V N 3.688 123.602 119.914 -0.000 0.000 2.220 2 V HA -0.116 4.006 4.120 0.002 0.000 0.246 2 V C 0.851 176.945 176.094 -0.000 0.000 1.049 2 V CA 2.348 64.647 62.300 -0.002 0.000 1.003 2 V CB -0.556 31.264 31.823 -0.004 0.000 0.634 2 V HN 0.768 nan 8.190 nan 0.000 0.444 3 I N -1.166 119.405 120.570 0.002 0.000 2.410 3 I HA 0.815 4.986 4.170 0.002 0.000 0.286 3 I C -0.232 175.890 176.117 0.008 0.000 1.009 3 I CA -0.649 60.654 61.300 0.005 0.000 1.111 3 I CB 1.377 39.380 38.000 0.005 0.000 1.262 3 I HN 0.057 nan 8.210 nan 0.000 0.443 4 A N 4.639 127.464 122.820 0.008 0.000 2.242 4 A HA 0.544 4.865 4.320 0.002 0.000 0.304 4 A C 1.142 178.734 177.584 0.013 0.000 1.100 4 A CA -0.170 51.873 52.037 0.009 0.000 0.860 4 A CB 0.482 19.487 19.000 0.008 0.000 1.168 4 A HN 0.827 nan 8.150 nan 0.000 0.503 5 T N 0.325 114.887 114.554 0.013 0.000 2.746 5 T HA -0.117 4.235 4.350 0.002 0.000 0.267 5 T C 0.935 175.644 174.700 0.015 0.000 1.039 5 T CA 2.036 64.145 62.100 0.015 0.000 1.142 5 T CB -0.334 68.542 68.868 0.014 0.000 0.866 5 T HN 0.649 nan 8.240 nan 0.000 0.444 6 D N 1.085 121.493 120.400 0.012 0.000 2.350 6 D HA -0.041 4.600 4.640 0.002 0.000 0.216 6 D C 1.525 177.832 176.300 0.012 0.000 0.968 6 D CA 0.575 54.582 54.000 0.011 0.000 0.894 6 D CB -0.257 40.548 40.800 0.008 0.000 0.909 6 D HN 0.347 nan 8.370 nan 0.000 0.520 7 D N -0.530 119.879 120.400 0.014 0.000 2.317 7 D HA 0.025 4.666 4.640 0.002 0.000 0.211 7 D C 1.973 178.286 176.300 0.022 0.000 0.966 7 D CA 0.313 54.322 54.000 0.015 0.000 0.876 7 D CB 0.414 41.222 40.800 0.013 0.000 0.927 7 D HN 0.288 nan 8.370 nan 0.000 0.519 8 L N -0.237 121.001 121.223 0.025 0.000 2.467 8 L HA 0.175 4.516 4.340 0.002 0.000 0.213 8 L C -0.127 176.766 176.870 0.037 0.000 1.053 8 L CA 0.261 55.123 54.840 0.035 0.000 0.847 8 L CB 0.338 42.418 42.059 0.035 0.000 1.075 8 L HN -0.143 nan 8.230 nan 0.000 0.479 9 E N -0.945 119.271 120.200 0.027 0.000 2.356 9 E HA 0.543 4.894 4.350 0.002 0.000 0.275 9 E C -1.239 175.369 176.600 0.015 0.000 0.904 9 E CA -0.678 55.735 56.400 0.023 0.000 0.757 9 E CB 2.404 32.119 29.700 0.025 0.000 1.232 9 E HN -0.285 nan 8.360 nan 0.000 0.442 10 V N 1.080 121.000 119.914 0.010 0.000 2.547 10 V HA 0.683 4.804 4.120 0.002 0.000 0.299 10 V C 0.253 176.350 176.094 0.004 0.000 1.040 10 V CA -0.984 61.320 62.300 0.006 0.000 0.913 10 V CB 1.600 33.424 31.823 0.002 0.000 0.992 10 V HN 0.931 nan 8.190 nan 0.000 0.449 11 A N 2.874 125.697 122.820 0.004 0.000 2.548 11 A HA 0.130 4.451 4.320 0.002 0.000 0.247 11 A C 0.565 178.149 177.584 0.000 0.000 1.067 11 A CA 0.140 52.179 52.037 0.003 0.000 0.757 11 A CB -0.347 18.655 19.000 0.003 0.000 0.996 11 A HN 1.164 nan 8.150 nan 0.000 0.504 12 C N 6.625 125.924 119.300 -0.000 0.000 2.633 12 C HA 0.294 4.756 4.460 0.002 0.000 0.415 12 C C -0.234 174.754 174.990 -0.002 0.000 1.393 12 C CA -0.927 58.090 59.018 -0.002 0.000 1.700 12 C CB -0.150 27.589 27.740 -0.002 0.000 2.541 12 C HN 0.781 nan 8.230 nan 0.000 0.603 13 P HA -0.101 nan 4.420 nan 0.000 0.219 13 P C 1.294 178.593 177.300 -0.003 0.000 1.150 13 P CA 1.398 64.496 63.100 -0.003 0.000 0.814 13 P CB 0.110 31.808 31.700 -0.004 0.000 0.787 14 K N 0.842 121.240 120.400 -0.003 0.000 2.116 14 K HA -0.072 4.250 4.320 0.002 0.000 0.203 14 K C 1.666 178.265 176.600 -0.002 0.000 1.052 14 K CA 1.665 57.951 56.287 -0.003 0.000 0.952 14 K CB -0.848 31.649 32.500 -0.004 0.000 0.729 14 K HN 0.285 nan 8.250 nan 0.000 0.446 15 C N 0.105 119.404 119.300 -0.001 0.000 3.243 15 C HA 0.406 4.867 4.460 0.002 0.000 0.286 15 C C -0.593 174.397 174.990 0.000 0.000 1.373 15 C CA -0.686 58.332 59.018 -0.001 0.000 1.749 15 C CB -0.410 27.330 27.740 -0.000 0.000 2.313 15 C HN 0.414 nan 8.230 nan 0.000 0.644 16 E N 2.160 122.361 120.200 0.000 0.000 2.165 16 E HA -0.274 4.077 4.350 0.002 0.000 0.203 16 E C 0.664 177.265 176.600 0.002 0.000 1.335 16 E CA 0.952 57.352 56.400 0.001 0.000 0.708 16 E CB -1.221 28.480 29.700 0.001 0.000 1.105 16 E HN 0.875 nan 8.360 nan 0.000 0.346 17 R N -4.175 116.326 120.500 0.002 0.000 3.606 17 R HA -0.220 4.121 4.340 0.002 0.000 0.439 17 R C 0.754 177.056 176.300 0.003 0.000 0.585 17 R CA 1.647 57.749 56.100 0.003 0.000 1.521 17 R CB -2.034 28.268 30.300 0.004 0.000 2.112 17 R HN 0.450 nan 8.270 nan 0.000 0.375 18 A N 0.261 123.082 122.820 0.002 0.000 2.386 18 A HA 0.530 4.852 4.320 0.002 0.000 0.248 18 A C 1.547 179.132 177.584 0.002 0.000 1.082 18 A CA 0.677 52.715 52.037 0.002 0.000 0.789 18 A CB 0.451 19.452 19.000 0.002 0.000 1.025 18 A HN 0.365 nan 8.150 nan 0.000 0.490 19 G N 0.137 108.938 108.800 0.003 0.000 2.539 19 G HA2 0.248 4.210 3.960 0.002 0.000 0.215 19 G HA3 0.248 4.210 3.960 0.002 0.000 0.215 19 G C 0.393 175.294 174.900 0.002 0.000 1.141 19 G CA 0.428 45.530 45.100 0.003 0.000 0.806 19 G HN 0.727 nan 8.290 nan 0.000 0.533 20 E N -0.517 119.684 120.200 0.001 0.000 2.250 20 E HA 0.594 4.946 4.350 0.002 0.000 0.265 20 E C -0.624 175.976 176.600 0.000 0.000 1.033 20 E CA -0.505 55.895 56.400 0.001 0.000 0.888 20 E CB 2.027 31.727 29.700 0.001 0.000 1.151 20 E HN -0.126 nan 8.360 nan 0.000 0.412 21 I N 2.825 123.395 120.570 0.000 0.000 2.468 21 I HA 0.079 4.250 4.170 0.002 0.000 0.284 21 I C -0.280 175.837 176.117 -0.000 0.000 1.038 21 I CA -0.634 60.666 61.300 -0.000 0.000 1.083 21 I CB 0.922 38.922 38.000 -0.001 0.000 1.223 21 I HN 0.791 nan 8.210 nan 0.000 0.443 22 E N 4.635 124.835 120.200 -0.000 0.000 2.551 22 E HA -0.269 4.083 4.350 0.002 0.000 0.251 22 E C 0.740 177.340 176.600 0.000 0.000 1.210 22 E CA 1.527 57.927 56.400 -0.000 0.000 0.725 22 E CB -1.518 28.182 29.700 -0.000 0.000 1.290 22 E HN 1.130 nan 8.360 nan 0.000 0.413 23 G N -1.650 107.150 108.800 0.000 0.000 3.131 23 G HA2 -0.213 3.749 3.960 0.002 0.000 0.198 23 G HA3 -0.213 3.749 3.960 0.002 0.000 0.198 23 G C 0.442 175.343 174.900 0.000 0.000 1.435 23 G CA 0.266 45.367 45.100 0.000 0.000 1.016 23 G HN 1.149 nan 8.290 nan 0.000 0.499 24 T N 1.419 115.973 114.554 0.000 0.000 2.913 24 T HA 0.635 4.987 4.350 0.002 0.000 0.287 24 T C -2.588 172.112 174.700 0.000 0.000 1.008 24 T CA -1.320 60.780 62.100 0.000 0.000 1.067 24 T CB 1.959 70.826 68.868 -0.000 0.000 0.996 24 T HN 0.228 nan 8.240 nan 0.000 0.513 25 P HA 0.105 nan 4.420 nan 0.000 0.266 25 P C 0.188 177.488 177.300 -0.000 0.000 1.193 25 P CA -0.634 62.466 63.100 0.000 0.000 0.770 25 P CB 0.152 31.853 31.700 0.001 0.000 0.836 26 C N 6.564 125.864 119.300 -0.000 0.000 2.648 26 C HA 0.151 4.612 4.460 0.002 0.000 0.415 26 C C -0.790 174.199 174.990 -0.002 0.000 1.366 26 C CA -1.382 57.636 59.018 -0.001 0.000 1.756 26 C CB -0.748 26.992 27.740 -0.001 0.000 2.549 26 C HN 0.522 nan 8.230 nan 0.000 0.597 27 P HA -0.021 nan 4.420 nan 0.000 0.236 27 P C 0.854 178.151 177.300 -0.006 0.000 1.172 27 P CA 1.819 64.916 63.100 -0.004 0.000 0.759 27 P CB 0.019 31.717 31.700 -0.004 0.000 0.843 28 A N -0.035 122.781 122.820 -0.006 0.000 1.983 28 A HA 0.013 4.334 4.320 0.002 0.000 0.207 28 A C 2.067 179.645 177.584 -0.010 0.000 1.412 28 A CA 0.943 52.974 52.037 -0.009 0.000 0.750 28 A CB -0.852 18.143 19.000 -0.008 0.000 1.047 28 A HN 0.373 nan 8.150 nan 0.000 0.504 29 C N -1.400 117.895 119.300 -0.007 0.000 2.754 29 C HA 0.539 5.000 4.460 0.002 0.000 0.276 29 C C 1.221 176.209 174.990 -0.004 0.000 1.264 29 C CA -0.087 58.926 59.018 -0.007 0.000 1.700 29 C CB -1.383 26.354 27.740 -0.004 0.000 1.885 29 C HN 0.906 nan 8.230 nan 0.000 0.607 30 S N 0.482 116.180 115.700 -0.004 0.000 3.405 30 S HA 0.002 4.474 4.470 0.002 0.000 0.373 30 S C 1.446 176.047 174.600 0.002 0.000 0.939 30 S CA 1.335 59.534 58.200 -0.001 0.000 1.295 30 S CB -1.475 61.725 63.200 -0.001 0.000 0.919 30 S HN 2.492 nan 8.310 nan 0.000 0.535 31 G N 1.586 110.387 108.800 0.002 0.000 2.347 31 G HA2 -0.358 3.603 3.960 0.002 0.000 0.247 31 G HA3 -0.358 3.603 3.960 0.002 0.000 0.247 31 G C 0.721 175.624 174.900 0.004 0.000 1.037 31 G CA 0.857 45.959 45.100 0.003 0.000 0.622 31 G HN 0.693 nan 8.290 nan 0.000 0.521 32 K N 0.573 120.976 120.400 0.006 0.000 2.366 32 K HA 0.312 4.633 4.320 0.002 0.000 0.198 32 K C 2.062 178.667 176.600 0.007 0.000 1.044 32 K CA 0.845 57.136 56.287 0.008 0.000 0.973 32 K CB -0.205 32.301 32.500 0.011 0.000 0.767 32 K HN 1.366 nan 8.250 nan 0.000 0.475 33 G N 1.197 109.999 108.800 0.004 0.000 2.184 33 G HA2 -0.252 3.709 3.960 0.002 0.000 0.264 33 G HA3 -0.252 3.709 3.960 0.002 0.000 0.264 33 G C -0.075 174.827 174.900 0.004 0.000 0.975 33 G CA 0.440 45.543 45.100 0.004 0.000 0.642 33 G HN 0.237 nan 8.290 nan 0.000 0.536 34 V N 0.282 120.199 119.914 0.005 0.000 3.147 34 V HA 0.765 4.886 4.120 0.002 0.000 0.306 34 V C -0.872 175.224 176.094 0.004 0.000 1.209 34 V CA -1.030 61.273 62.300 0.006 0.000 1.023 34 V CB 2.172 34.002 31.823 0.011 0.000 1.059 34 V HN 0.301 nan 8.190 nan 0.000 0.435 35 I N 4.846 125.417 120.570 0.002 0.000 2.436 35 I HA 0.414 4.585 4.170 0.002 0.000 0.289 35 I C -0.803 175.314 176.117 0.001 0.000 1.010 35 I CA -0.668 60.629 61.300 -0.006 0.000 1.098 35 I CB 1.883 39.875 38.000 -0.015 0.000 1.266 35 I HN 0.400 nan 8.210 nan 0.000 0.434 36 L N 5.316 126.541 121.223 0.003 0.000 2.426 36 L HA 0.234 4.575 4.340 0.002 0.000 0.271 36 L C 0.997 177.876 176.870 0.015 0.000 1.169 36 L CA 0.224 55.082 54.840 0.029 0.000 0.836 36 L CB 0.704 42.810 42.059 0.079 0.000 1.112 36 L HN 0.663 nan 8.230 nan 0.000 0.465 37 T N -0.724 113.854 114.554 0.039 0.000 2.847 37 T HA 0.497 4.848 4.350 0.002 0.000 0.279 37 T C 1.268 176.011 174.700 0.071 0.000 0.984 37 T CA -0.284 61.837 62.100 0.035 0.000 0.988 37 T CB 1.242 70.130 68.868 0.033 0.000 1.040 37 T HN 0.611 nan 8.240 nan 0.000 0.528 38 A N 0.459 123.315 122.820 0.060 0.000 1.903 38 A HA -0.222 4.099 4.320 0.002 0.000 0.219 38 A C 2.402 180.055 177.584 0.116 0.000 1.191 38 A CA 2.487 54.582 52.037 0.096 0.000 0.638 38 A CB -1.444 17.592 19.000 0.061 0.000 0.823 38 A HN 0.955 nan 8.150 nan 0.000 0.451 39 Q N -0.371 119.473 119.800 0.073 0.000 2.084 39 Q HA -0.022 4.319 4.340 0.002 0.000 0.202 39 Q C 1.946 177.989 176.000 0.072 0.000 0.978 39 Q CA 2.379 58.215 55.803 0.056 0.000 0.844 39 Q CB -0.968 27.790 28.738 0.033 0.000 0.898 39 Q HN 0.485 nan 8.270 nan 0.000 0.426 40 G N -0.883 107.971 108.800 0.089 0.000 2.408 40 G HA2 -0.284 3.677 3.960 0.002 0.000 0.217 40 G HA3 -0.284 3.677 3.960 0.002 0.000 0.217 40 G C 1.210 176.197 174.900 0.145 0.000 1.150 40 G CA 0.743 45.902 45.100 0.098 0.000 0.776 40 G HN 0.454 nan 8.290 nan 0.000 0.542 41 Y N 1.978 122.294 120.300 0.026 0.000 2.165 41 Y HA -0.137 4.414 4.550 0.001 0.000 0.286 41 Y C 3.121 179.049 175.900 0.046 0.000 1.155 41 Y CA 1.866 59.984 58.100 0.031 0.000 1.164 41 Y CB -0.633 37.840 38.460 0.023 0.000 0.978 41 Y HN 0.189 nan 8.280 nan 0.000 0.513 42 T N 0.782 115.361 114.554 0.041 0.000 2.652 42 T HA -0.244 4.107 4.350 0.002 0.000 0.267 42 T C 2.080 176.785 174.700 0.008 0.000 1.039 42 T CA 1.876 63.968 62.100 -0.014 0.000 1.153 42 T CB -0.726 68.153 68.868 0.020 0.000 0.863 42 T HN 0.276 nan 8.240 nan 0.000 0.428 43 L N 0.424 121.669 121.223 0.036 0.000 2.042 43 L HA -0.053 4.288 4.340 0.002 0.000 0.210 43 L C 2.435 179.372 176.870 0.112 0.000 1.076 43 L CA 1.192 56.084 54.840 0.086 0.000 0.749 43 L CB -0.321 41.777 42.059 0.066 0.000 0.893 43 L HN 0.272 nan 8.230 nan 0.000 0.432 44 L N -1.032 120.212 121.223 0.035 0.000 2.072 44 L HA -0.209 4.132 4.340 0.002 0.000 0.205 44 L C 2.169 179.006 176.870 -0.054 0.000 1.079 44 L CA 1.536 56.380 54.840 0.007 0.000 0.752 44 L CB -0.492 41.577 42.059 0.017 0.000 0.906 44 L HN 0.345 nan 8.230 nan 0.000 0.436 45 D N -0.213 120.089 120.400 -0.164 0.000 2.092 45 D HA -0.273 4.368 4.640 0.002 0.000 0.193 45 D C 1.929 178.199 176.300 -0.050 0.000 0.994 45 D CA 1.470 55.349 54.000 -0.202 0.000 0.828 45 D CB -0.227 40.371 40.800 -0.337 0.000 0.963 45 D HN 0.302 nan 8.370 nan 0.000 0.450 46 F N 1.553 121.454 119.950 -0.083 0.000 2.069 46 F HA -0.223 4.305 4.527 0.001 0.000 0.298 46 F C 2.191 178.027 175.800 0.060 0.000 1.113 46 F CA 1.164 59.181 58.000 0.028 0.000 1.214 46 F CB -0.312 38.716 39.000 0.047 0.000 0.978 46 F HN -0.115 nan 8.300 nan 0.000 0.474 47 I N 0.637 121.179 120.570 -0.046 0.000 2.127 47 I HA -0.329 3.842 4.170 0.002 0.000 0.241 47 I C 2.446 178.462 176.117 -0.169 0.000 1.075 47 I CA 1.559 62.771 61.300 -0.147 0.000 1.334 47 I CB -1.685 36.316 38.000 0.001 0.000 1.040 47 I HN 0.356 nan 8.210 nan 0.000 0.405 48 Q N 0.326 120.052 119.800 -0.124 0.000 2.152 48 Q HA -0.230 4.111 4.340 0.002 0.000 0.206 48 Q C 2.241 178.126 176.000 -0.191 0.000 0.985 48 Q CA 1.595 57.322 55.803 -0.126 0.000 0.863 48 Q CB -0.018 28.663 28.738 -0.096 0.000 0.904 48 Q HN 0.476 nan 8.270 nan 0.000 0.422 49 K N -0.867 119.357 120.400 -0.292 0.000 2.103 49 K HA -0.083 4.238 4.320 0.002 0.000 0.204 49 K C 1.535 177.782 176.600 -0.589 0.000 1.052 49 K CA 0.855 56.870 56.287 -0.453 0.000 0.945 49 K CB 0.190 32.340 32.500 -0.583 0.000 0.722 49 K HN 0.351 nan 8.250 nan 0.000 0.443 50 H N -0.829 118.060 119.070 -0.301 0.000 2.885 50 H HA 0.091 4.648 4.556 0.002 0.000 0.260 50 H C 0.148 175.345 175.328 -0.217 0.000 0.985 50 H CA -0.342 55.530 56.048 -0.292 0.000 1.210 50 H CB 0.261 29.740 29.762 -0.472 0.000 1.466 50 H HN 0.004 nan 8.280 nan 0.000 0.493 51 L N 2.603 123.758 121.223 -0.115 0.000 2.453 51 L HA 0.013 4.355 4.340 0.002 0.000 0.272 51 L C 0.219 177.056 176.870 -0.056 0.000 1.182 51 L CA 0.291 55.084 54.840 -0.078 0.000 0.858 51 L CB 0.128 42.142 42.059 -0.075 0.000 1.120 51 L HN 0.187 nan 8.230 nan 0.000 0.474 52 N N 1.539 120.217 118.700 -0.037 0.000 2.725 52 N HA -0.199 4.542 4.740 0.002 0.000 0.249 52 N C -0.740 174.755 175.510 -0.025 0.000 1.103 52 N CA 0.964 53.998 53.050 -0.027 0.000 0.707 52 N CB -0.914 37.557 38.487 -0.027 0.000 1.043 52 N HN 0.494 nan 8.380 nan 0.000 0.553 53 K N 0.000 120.387 120.400 -0.021 0.000 0.000 53 K HA 0.000 4.321 4.320 0.002 0.000 0.000 53 K CA 0.000 56.280 56.287 -0.011 0.000 0.000 53 K CB 0.000 32.499 32.500 -0.002 0.000 0.000 53 K HN 0.000 nan 8.250 nan 0.000 0.000