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 1b2j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKYTCTVCG YIYNPEDGDP DNGVNPGTDF KDIPDDWVCP LCAVGKDQFE DATA SEQUENCE EVEE 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 0.000 176.357 176.300 0.095 0.000 1.140 1 M CA 0.000 55.351 55.300 0.085 0.000 0.988 1 M CB 0.000 32.661 32.600 0.101 0.000 1.302 2 K N 1.505 121.997 120.400 0.154 0.000 2.098 2 K HA 0.557 4.880 4.320 0.004 0.000 0.261 2 K C -0.828 175.887 176.600 0.192 0.000 0.987 2 K CA -0.831 55.521 56.287 0.109 0.000 0.916 2 K CB 1.364 33.878 32.500 0.022 0.000 1.039 2 K HN 0.492 nan 8.250 nan 0.000 0.455 3 K N 1.688 122.126 120.400 0.063 0.000 2.218 3 K HA 0.209 4.531 4.320 0.004 0.000 0.276 3 K C -0.845 175.764 176.600 0.016 0.000 1.022 3 K CA -0.233 56.110 56.287 0.095 0.000 0.946 3 K CB 0.470 32.964 32.500 -0.009 0.000 1.000 3 K HN 0.350 nan 8.250 nan 0.000 0.468 4 Y N -0.098 120.213 120.300 0.018 0.000 2.468 4 Y HA 0.267 4.818 4.550 0.003 0.000 0.342 4 Y C 0.445 176.395 175.900 0.084 0.000 1.021 4 Y CA -0.650 57.411 58.100 -0.064 0.000 1.079 4 Y CB 2.386 40.528 38.460 -0.530 0.000 1.226 4 Y HN 0.446 nan 8.280 nan 0.000 0.460 5 T N 1.669 116.297 114.554 0.123 0.000 2.841 5 T HA 0.250 4.602 4.350 0.004 0.000 0.283 5 T C -0.927 173.612 174.700 -0.270 0.000 1.000 5 T CA -0.537 61.569 62.100 0.009 0.000 0.977 5 T CB 0.327 69.158 68.868 -0.062 0.000 0.979 5 T HN 0.865 nan 8.240 nan 0.000 0.446 6 C N 5.668 124.607 119.300 -0.601 0.000 2.663 6 C HA 0.308 4.770 4.460 0.004 0.000 0.398 6 C C 2.270 177.027 174.990 -0.389 0.000 1.356 6 C CA 0.476 58.881 59.018 -1.021 0.000 1.629 6 C CB -1.339 25.987 27.740 -0.691 0.000 2.402 6 C HN 1.049 nan 8.230 nan 0.000 0.598 7 T N 2.460 116.840 114.554 -0.290 0.000 3.118 7 T HA -0.059 4.293 4.350 0.004 0.000 0.260 7 T C 1.364 176.007 174.700 -0.095 0.000 1.139 7 T CA 1.238 63.260 62.100 -0.129 0.000 1.085 7 T CB -0.120 68.707 68.868 -0.068 0.000 0.934 7 T HN 0.573 nan 8.240 nan 0.000 0.518 8 V N 1.121 120.971 119.914 -0.107 0.000 2.446 8 V HA 0.011 4.133 4.120 0.004 0.000 0.244 8 V C 2.776 178.841 176.094 -0.049 0.000 1.039 8 V CA 1.327 63.590 62.300 -0.062 0.000 1.045 8 V CB 0.003 31.798 31.823 -0.048 0.000 0.681 8 V HN 0.936 nan 8.190 nan 0.000 0.459 9 C N -1.831 117.436 119.300 -0.055 0.000 3.785 9 C HA 0.692 5.154 4.460 0.004 0.000 0.312 9 C C 1.779 176.775 174.990 0.010 0.000 1.566 9 C CA 0.063 59.072 59.018 -0.014 0.000 1.837 9 C CB 0.330 28.072 27.740 0.003 0.000 2.826 9 C HN 0.842 nan 8.230 nan 0.000 0.667 10 G N 0.554 109.346 108.800 -0.013 0.000 2.176 10 G HA2 -0.303 3.659 3.960 0.004 0.000 0.253 10 G HA3 -0.303 3.659 3.960 0.004 0.000 0.253 10 G C -0.060 174.867 174.900 0.046 0.000 0.979 10 G CA 0.350 45.448 45.100 -0.003 0.000 0.641 10 G HN 1.239 nan 8.290 nan 0.000 0.530 11 Y N 0.823 121.115 120.300 -0.013 0.000 2.805 11 Y HA 0.383 4.935 4.550 0.003 0.000 0.337 11 Y C 0.406 176.382 175.900 0.127 0.000 1.252 11 Y CA 0.202 58.349 58.100 0.078 0.000 1.515 11 Y CB 0.261 38.803 38.460 0.137 0.000 1.305 11 Y HN 0.172 nan 8.280 nan 0.000 0.600 12 I N 7.565 127.762 120.570 -0.622 0.000 2.362 12 I HA 0.139 4.312 4.170 0.004 0.000 0.289 12 I C -1.179 174.567 176.117 -0.618 0.000 0.994 12 I CA -0.577 60.474 61.300 -0.414 0.000 1.158 12 I CB 0.902 38.775 38.000 -0.212 0.000 1.315 12 I HN 0.582 nan 8.210 nan 0.000 0.451 13 Y N 7.247 127.460 120.300 -0.145 0.000 2.404 13 Y HA 0.370 4.922 4.550 0.004 0.000 0.344 13 Y C -0.037 175.905 175.900 0.070 0.000 0.995 13 Y CA -0.194 57.972 58.100 0.111 0.000 1.201 13 Y CB 0.425 39.141 38.460 0.427 0.000 1.151 13 Y HN 0.547 nan 8.280 nan 0.000 0.517 14 N N 8.946 127.280 118.700 -0.611 0.000 2.444 14 N HA 0.294 5.036 4.740 0.004 0.000 0.262 14 N C -2.130 172.953 175.510 -0.711 0.000 0.974 14 N CA -2.580 50.187 53.050 -0.470 0.000 0.933 14 N CB 1.836 40.171 38.487 -0.254 0.000 1.137 14 N HN 0.379 nan 8.380 nan 0.000 0.498 15 P HA -0.115 nan 4.420 nan 0.000 0.220 15 P C 0.656 177.874 177.300 -0.137 0.000 1.148 15 P CA 1.113 64.081 63.100 -0.220 0.000 0.803 15 P CB 0.624 32.363 31.700 0.066 0.000 0.782 16 E N -0.349 119.777 120.200 -0.123 0.000 2.150 16 E HA -0.150 4.202 4.350 0.004 0.000 0.193 16 E C 1.221 177.776 176.600 -0.076 0.000 0.985 16 E CA 1.003 57.359 56.400 -0.074 0.000 0.814 16 E CB -0.118 29.547 29.700 -0.058 0.000 0.752 16 E HN 0.301 nan 8.360 nan 0.000 0.466 17 D N -0.925 119.403 120.400 -0.121 0.000 2.277 17 D HA 0.073 4.715 4.640 0.004 0.000 0.209 17 D C 1.179 177.452 176.300 -0.045 0.000 0.970 17 D CA 0.973 54.928 54.000 -0.074 0.000 0.874 17 D CB 0.087 40.845 40.800 -0.071 0.000 0.982 17 D HN 0.209 nan 8.370 nan 0.000 0.504 18 G N 1.079 109.807 108.800 -0.120 0.000 2.569 18 G HA2 -0.273 3.690 3.960 0.004 0.000 0.259 18 G HA3 -0.273 3.690 3.960 0.004 0.000 0.259 18 G C -0.471 174.547 174.900 0.197 0.000 1.263 18 G CA 0.245 45.378 45.100 0.055 0.000 0.928 18 G HN 0.308 nan 8.290 nan 0.000 0.572 19 D N 0.260 120.821 120.400 0.270 0.000 2.968 19 D HA 0.440 5.082 4.640 0.004 0.000 0.301 19 D C -0.778 175.649 176.300 0.211 0.000 1.226 19 D CA -0.590 53.603 54.000 0.321 0.000 0.746 19 D CB 0.805 41.927 40.800 0.536 0.000 1.278 19 D HN 0.113 nan 8.370 nan 0.000 0.544 20 P HA -0.100 nan 4.420 nan 0.000 0.218 20 P C 0.772 178.128 177.300 0.094 0.000 1.148 20 P CA 0.837 63.995 63.100 0.096 0.000 0.822 20 P CB 0.513 32.255 31.700 0.070 0.000 0.784 21 D N -0.404 120.058 120.400 0.104 0.000 2.218 21 D HA -0.087 4.556 4.640 0.004 0.000 0.204 21 D C 1.056 177.408 176.300 0.087 0.000 0.976 21 D CA 0.929 54.979 54.000 0.083 0.000 0.853 21 D CB -0.501 40.346 40.800 0.078 0.000 0.939 21 D HN 0.248 nan 8.370 nan 0.000 0.481 22 N N -0.482 118.298 118.700 0.133 0.000 2.273 22 N HA 0.190 4.932 4.740 0.004 0.000 0.231 22 N C 0.952 176.551 175.510 0.148 0.000 1.134 22 N CA 0.398 53.537 53.050 0.148 0.000 0.856 22 N CB 1.475 40.094 38.487 0.220 0.000 1.068 22 N HN 0.141 nan 8.380 nan 0.000 0.510 23 G N 0.107 108.966 108.800 0.098 0.000 2.157 23 G HA2 -0.259 3.703 3.960 0.004 0.000 0.248 23 G HA3 -0.259 3.703 3.960 0.004 0.000 0.248 23 G C -0.084 174.832 174.900 0.028 0.000 0.979 23 G CA -0.062 45.072 45.100 0.056 0.000 0.650 23 G HN 0.201 nan 8.290 nan 0.000 0.529 24 V N 1.853 121.791 119.914 0.039 0.000 2.304 24 V HA 0.389 4.511 4.120 0.004 0.000 0.269 24 V C 0.274 176.385 176.094 0.029 0.000 1.036 24 V CA -1.239 61.045 62.300 -0.027 0.000 0.840 24 V CB 0.975 32.714 31.823 -0.140 0.000 1.036 24 V HN 0.321 nan 8.190 nan 0.000 0.466 25 N N 5.896 124.602 118.700 0.009 0.000 2.444 25 N HA 0.317 5.060 4.740 0.004 0.000 0.255 25 N C -2.553 172.974 175.510 0.030 0.000 1.255 25 N CA -1.627 51.435 53.050 0.021 0.000 0.933 25 N CB 0.234 38.724 38.487 0.007 0.000 1.143 25 N HN 0.310 nan 8.380 nan 0.000 0.453 26 P HA 0.049 nan 4.420 nan 0.000 0.265 26 P C 0.672 177.978 177.300 0.010 0.000 1.187 26 P CA 0.849 63.955 63.100 0.011 0.000 0.766 26 P CB 0.320 32.022 31.700 0.004 0.000 0.820 27 G N 1.185 109.990 108.800 0.009 0.000 2.157 27 G HA2 -0.200 3.762 3.960 0.004 0.000 0.239 27 G HA3 -0.200 3.762 3.960 0.004 0.000 0.239 27 G C 0.143 175.059 174.900 0.027 0.000 0.982 27 G CA -0.056 45.052 45.100 0.014 0.000 0.650 27 G HN 0.597 nan 8.290 nan 0.000 0.527 28 T N 1.792 116.376 114.554 0.049 0.000 2.749 28 T HA 0.423 4.775 4.350 0.004 0.000 0.295 28 T C 0.053 174.806 174.700 0.089 0.000 0.936 28 T CA -0.218 61.900 62.100 0.030 0.000 1.060 28 T CB 1.628 70.486 68.868 -0.017 0.000 0.904 28 T HN 0.279 nan 8.240 nan 0.000 0.500 29 D N 1.512 121.931 120.400 0.032 0.000 2.414 29 D HA 0.005 4.647 4.640 0.004 0.000 0.242 29 D C 0.845 177.114 176.300 -0.051 0.000 1.129 29 D CA -0.289 53.747 54.000 0.061 0.000 0.885 29 D CB 0.541 41.357 40.800 0.027 0.000 1.198 29 D HN 0.420 nan 8.370 nan 0.000 0.437 30 F N 3.436 123.234 119.950 -0.253 0.000 2.161 30 F HA -0.215 4.314 4.527 0.003 0.000 0.300 30 F C 2.341 177.817 175.800 -0.540 0.000 1.089 30 F CA 1.734 59.342 58.000 -0.654 0.000 1.282 30 F CB 0.044 38.347 39.000 -1.161 0.000 1.010 30 F HN 0.501 nan 8.300 nan 0.000 0.485 31 K N -0.821 119.420 120.400 -0.265 0.000 2.209 31 K HA -0.158 4.164 4.320 0.004 0.000 0.204 31 K C 1.091 177.526 176.600 -0.276 0.000 1.048 31 K CA 1.827 57.976 56.287 -0.229 0.000 0.940 31 K CB -0.475 31.983 32.500 -0.069 0.000 0.729 31 K HN 0.197 nan 8.250 nan 0.000 0.451 32 D N 1.082 121.322 120.400 -0.267 0.000 2.349 32 D HA 0.121 4.763 4.640 0.004 0.000 0.215 32 D C 0.600 176.706 176.300 -0.323 0.000 1.016 32 D CA 0.169 54.028 54.000 -0.234 0.000 0.870 32 D CB 0.087 40.797 40.800 -0.151 0.000 0.917 32 D HN 0.251 nan 8.370 nan 0.000 0.524 33 I N 2.734 122.987 120.570 -0.527 0.000 2.683 33 I HA 0.001 4.173 4.170 0.004 0.000 0.286 33 I C -1.985 173.867 176.117 -0.442 0.000 1.175 33 I CA -1.483 59.443 61.300 -0.623 0.000 1.429 33 I CB 0.211 37.526 38.000 -1.141 0.000 1.371 33 I HN -0.331 nan 8.210 nan 0.000 0.569 34 P HA -0.072 nan 4.420 nan 0.000 0.263 34 P C -0.146 177.068 177.300 -0.144 0.000 1.175 34 P CA 0.176 63.177 63.100 -0.165 0.000 0.761 34 P CB 0.402 32.048 31.700 -0.089 0.000 0.794 35 D N 1.290 121.622 120.400 -0.115 0.000 2.378 35 D HA -0.097 4.545 4.640 0.004 0.000 0.227 35 D C 0.854 177.137 176.300 -0.029 0.000 1.012 35 D CA 0.873 54.819 54.000 -0.090 0.000 0.905 35 D CB -0.200 40.555 40.800 -0.075 0.000 0.895 35 D HN 0.499 nan 8.370 nan 0.000 0.532 36 D N -1.264 119.134 120.400 -0.003 0.000 2.340 36 D HA -0.075 4.567 4.640 0.004 0.000 0.217 36 D C 0.455 176.783 176.300 0.046 0.000 1.081 36 D CA -0.603 53.403 54.000 0.011 0.000 0.842 36 D CB -0.760 40.039 40.800 -0.001 0.000 0.934 36 D HN 0.159 nan 8.370 nan 0.000 0.511 37 W N 2.302 123.510 121.300 -0.155 0.000 2.190 37 W HA 0.373 5.034 4.660 0.003 0.000 0.330 37 W C -0.280 176.154 176.519 -0.141 0.000 1.299 37 W CA -0.451 56.796 57.345 -0.163 0.000 1.215 37 W CB 0.912 30.226 29.460 -0.244 0.000 1.147 37 W HN -0.107 nan 8.180 nan 0.000 0.563 38 V N 4.510 123.938 119.914 -0.811 0.000 2.914 38 V HA 0.440 4.562 4.120 0.004 0.000 0.314 38 V C -0.175 175.156 176.094 -1.271 0.000 1.084 38 V CA -1.870 59.992 62.300 -0.731 0.000 0.963 38 V CB 0.525 32.128 31.823 -0.367 0.000 1.025 38 V HN 0.842 nan 8.190 nan 0.000 0.432 39 C N 5.767 124.677 119.300 -0.650 0.000 2.538 39 C HA 0.272 4.735 4.460 0.004 0.000 0.408 39 C C -0.245 174.419 174.990 -0.543 0.000 1.421 39 C CA 0.085 58.819 59.018 -0.474 0.000 1.642 39 C CB 0.212 27.970 27.740 0.030 0.000 2.553 39 C HN 0.920 nan 8.230 nan 0.000 0.604 40 P HA -0.085 nan 4.420 nan 0.000 0.220 40 P C 1.229 178.364 177.300 -0.275 0.000 1.148 40 P CA 1.595 64.450 63.100 -0.409 0.000 0.803 40 P CB -0.003 31.492 31.700 -0.342 0.000 0.782 41 L N -0.952 120.106 121.223 -0.275 0.000 2.221 41 L HA 0.068 4.410 4.340 0.004 0.000 0.202 41 L C 2.447 179.263 176.870 -0.090 0.000 1.074 41 L CA 1.304 56.074 54.840 -0.117 0.000 0.795 41 L CB -0.811 41.231 42.059 -0.030 0.000 0.960 41 L HN 0.097 nan 8.230 nan 0.000 0.458 42 C N -2.266 116.976 119.300 -0.096 0.000 3.336 42 C HA 0.723 5.185 4.460 0.004 0.000 0.291 42 C C 1.505 176.450 174.990 -0.075 0.000 1.363 42 C CA -0.338 58.642 59.018 -0.064 0.000 1.737 42 C CB 0.315 28.032 27.740 -0.040 0.000 2.274 42 C HN 0.516 nan 8.230 nan 0.000 0.663 43 A N 0.708 123.456 122.820 -0.120 0.000 2.887 43 A HA -0.082 4.240 4.320 0.004 0.000 0.257 43 A C 0.339 177.870 177.584 -0.088 0.000 1.372 43 A CA 1.074 53.032 52.037 -0.133 0.000 0.879 43 A CB -2.778 16.161 19.000 -0.102 0.000 1.082 43 A HN 2.109 nan 8.150 nan 0.000 0.703 44 V N -2.110 117.782 119.914 -0.037 0.000 2.904 44 V HA 0.851 4.973 4.120 0.004 0.000 0.305 44 V C 1.142 177.278 176.094 0.070 0.000 1.067 44 V CA -0.172 62.143 62.300 0.024 0.000 1.044 44 V CB 1.249 33.105 31.823 0.055 0.000 1.050 44 V HN 1.596 nan 8.190 nan 0.000 0.475 45 G N 1.290 110.146 108.800 0.094 0.000 2.616 45 G HA2 0.271 4.233 3.960 0.004 0.000 0.268 45 G HA3 0.271 4.233 3.960 0.004 0.000 0.268 45 G C 0.412 175.482 174.900 0.282 0.000 1.213 45 G CA -0.494 44.676 45.100 0.117 0.000 0.926 45 G HN 0.915 nan 8.290 nan 0.000 0.523 46 K N -0.136 120.396 120.400 0.220 0.000 2.211 46 K HA -0.127 4.195 4.320 0.004 0.000 0.204 46 K C 1.910 178.766 176.600 0.428 0.000 1.047 46 K CA 1.470 57.927 56.287 0.282 0.000 0.935 46 K CB 0.061 32.570 32.500 0.015 0.000 0.728 46 K HN 0.663 nan 8.250 nan 0.000 0.452 47 D N 0.428 120.998 120.400 0.283 0.000 2.378 47 D HA -0.157 4.486 4.640 0.004 0.000 0.222 47 D C 1.059 177.517 176.300 0.262 0.000 0.980 47 D CA 0.829 54.973 54.000 0.241 0.000 0.907 47 D CB 0.075 40.962 40.800 0.146 0.000 0.899 47 D HN 0.078 nan 8.370 nan 0.000 0.527 48 Q N -0.499 119.502 119.800 0.335 0.000 2.220 48 Q HA 0.185 4.528 4.340 0.004 0.000 0.205 48 Q C -0.521 175.611 176.000 0.220 0.000 0.865 48 Q CA -0.191 55.748 55.803 0.225 0.000 0.960 48 Q CB 0.050 28.869 28.738 0.135 0.000 1.097 48 Q HN 0.261 nan 8.270 nan 0.000 0.493 49 F N 0.946 121.017 119.950 0.202 0.000 2.399 49 F HA 0.361 4.890 4.527 0.003 0.000 0.328 49 F C 0.693 176.573 175.800 0.132 0.000 1.084 49 F CA -0.676 57.431 58.000 0.179 0.000 1.053 49 F CB 1.274 40.399 39.000 0.210 0.000 1.209 49 F HN -0.192 nan 8.300 nan 0.000 0.502 50 E N 0.256 120.576 120.200 0.200 0.000 2.340 50 E HA 0.215 4.567 4.350 0.004 0.000 0.273 50 E C -1.297 175.173 176.600 -0.217 0.000 0.891 50 E CA -1.050 55.385 56.400 0.058 0.000 0.757 50 E CB 2.303 31.999 29.700 -0.007 0.000 1.231 50 E HN 0.515 nan 8.360 nan 0.000 0.439 51 E N 0.875 120.775 120.200 -0.499 0.000 2.452 51 E HA 0.034 4.387 4.350 0.004 0.000 0.261 51 E C -0.736 175.599 176.600 -0.443 0.000 0.987 51 E CA 0.008 55.857 56.400 -0.917 0.000 0.926 51 E CB 0.790 30.138 29.700 -0.587 0.000 0.934 51 E HN 0.095 nan 8.360 nan 0.000 0.452 52 V N 4.774 124.447 119.914 -0.401 0.000 2.338 52 V HA 0.087 4.209 4.120 0.004 0.000 0.255 52 V C 0.084 176.076 176.094 -0.170 0.000 1.082 52 V CA 0.041 62.217 62.300 -0.207 0.000 0.951 52 V CB 0.566 32.303 31.823 -0.144 0.000 1.102 52 V HN 0.648 nan 8.190 nan 0.000 0.489 53 E N 3.474 123.593 120.200 -0.136 0.000 2.248 53 E HA 0.631 4.984 4.350 0.004 0.000 0.272 53 E C -0.193 176.366 176.600 -0.068 0.000 1.008 53 E CA -0.430 55.912 56.400 -0.097 0.000 0.856 53 E CB 1.363 31.013 29.700 -0.083 0.000 1.120 53 E HN 0.917 nan 8.360 nan 0.000 0.397 54 E N 0.000 120.169 120.200 -0.052 0.000 2.725 54 E HA 0.000 4.352 4.350 0.004 0.000 0.291 54 E CA 0.000 56.376 56.400 -0.040 0.000 0.976 54 E CB 0.000 29.677 29.700 -0.039 0.000 0.812 54 E HN 0.000 nan 8.360 nan 0.000 0.440