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 1be7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKYTCTVCG YIYNPEDGDP DNGVNPGTDF KDIPDDWVCP LSGVGKDQFE 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 0.000 176.355 176.300 0.092 0.000 1.140 1 M CA 0.000 55.349 55.300 0.082 0.000 0.988 1 M CB 0.000 32.657 32.600 0.095 0.000 1.302 2 K N 1.707 122.197 120.400 0.150 0.000 2.098 2 K HA 0.557 4.879 4.320 0.004 0.000 0.261 2 K C -0.817 175.896 176.600 0.188 0.000 0.987 2 K CA -0.725 55.626 56.287 0.107 0.000 0.916 2 K CB 1.262 33.784 32.500 0.036 0.000 1.039 2 K HN 0.536 nan 8.250 nan 0.000 0.455 3 K N 1.603 122.038 120.400 0.057 0.000 2.185 3 K HA 0.244 4.567 4.320 0.004 0.000 0.271 3 K C -0.758 175.846 176.600 0.007 0.000 1.013 3 K CA -0.317 56.024 56.287 0.090 0.000 0.943 3 K CB 0.469 32.962 32.500 -0.013 0.000 0.998 3 K HN 0.365 nan 8.250 nan 0.000 0.468 4 Y N -0.233 120.076 120.300 0.016 0.000 2.446 4 Y HA 0.252 4.803 4.550 0.003 0.000 0.345 4 Y C 0.360 176.323 175.900 0.105 0.000 0.984 4 Y CA -0.635 57.428 58.100 -0.061 0.000 1.058 4 Y CB 2.435 40.571 38.460 -0.540 0.000 1.220 4 Y HN 0.470 nan 8.280 nan 0.000 0.455 5 T N 1.738 116.380 114.554 0.147 0.000 2.863 5 T HA 0.282 4.634 4.350 0.004 0.000 0.285 5 T C -0.915 173.657 174.700 -0.213 0.000 1.009 5 T CA -0.521 61.606 62.100 0.046 0.000 0.989 5 T CB 0.442 69.285 68.868 -0.042 0.000 1.004 5 T HN 0.860 nan 8.240 nan 0.000 0.455 6 C N 5.306 124.291 119.300 -0.525 0.000 2.657 6 C HA 0.355 4.817 4.460 0.004 0.000 0.404 6 C C 2.269 177.037 174.990 -0.369 0.000 1.369 6 C CA 0.455 58.897 59.018 -0.960 0.000 1.665 6 C CB -1.108 26.213 27.740 -0.698 0.000 2.453 6 C HN 1.053 nan 8.230 nan 0.000 0.599 7 T N 2.485 116.871 114.554 -0.279 0.000 3.118 7 T HA -0.058 4.295 4.350 0.004 0.000 0.260 7 T C 1.388 176.033 174.700 -0.093 0.000 1.139 7 T CA 1.130 63.154 62.100 -0.125 0.000 1.085 7 T CB -0.100 68.729 68.868 -0.065 0.000 0.934 7 T HN 0.568 nan 8.240 nan 0.000 0.518 8 V N 1.181 121.031 119.914 -0.106 0.000 2.446 8 V HA -0.004 4.118 4.120 0.004 0.000 0.244 8 V C 2.742 178.805 176.094 -0.050 0.000 1.039 8 V CA 1.445 63.707 62.300 -0.063 0.000 1.045 8 V CB 0.067 31.856 31.823 -0.056 0.000 0.681 8 V HN 0.946 nan 8.190 nan 0.000 0.459 9 C N -2.219 117.047 119.300 -0.057 0.000 3.882 9 C HA 0.678 5.140 4.460 0.004 0.000 0.340 9 C C 1.809 176.804 174.990 0.008 0.000 1.563 9 C CA 0.076 59.084 59.018 -0.017 0.000 1.870 9 C CB 0.349 28.090 27.740 0.001 0.000 2.795 9 C HN 0.819 nan 8.230 nan 0.000 0.692 10 G N 0.566 109.358 108.800 -0.012 0.000 2.176 10 G HA2 -0.318 3.644 3.960 0.004 0.000 0.253 10 G HA3 -0.318 3.644 3.960 0.004 0.000 0.253 10 G C -0.050 174.880 174.900 0.049 0.000 0.979 10 G CA 0.385 45.485 45.100 0.000 0.000 0.641 10 G HN 1.240 nan 8.290 nan 0.000 0.530 11 Y N 2.027 122.322 120.300 -0.009 0.000 2.904 11 Y HA 0.344 4.896 4.550 0.003 0.000 0.336 11 Y C 0.460 176.442 175.900 0.136 0.000 1.263 11 Y CA -0.045 58.104 58.100 0.081 0.000 1.547 11 Y CB 0.296 38.837 38.460 0.134 0.000 1.272 11 Y HN 0.155 nan 8.280 nan 0.000 0.596 12 I N 8.384 128.595 120.570 -0.598 0.000 2.339 12 I HA 0.058 4.230 4.170 0.004 0.000 0.290 12 I C -0.790 174.972 176.117 -0.593 0.000 0.994 12 I CA -0.832 60.232 61.300 -0.393 0.000 1.191 12 I CB 0.652 38.520 38.000 -0.220 0.000 1.343 12 I HN 0.660 nan 8.210 nan 0.000 0.458 13 Y N 7.545 127.777 120.300 -0.114 0.000 2.393 13 Y HA 0.248 4.800 4.550 0.004 0.000 0.338 13 Y C 0.130 176.075 175.900 0.075 0.000 1.029 13 Y CA -0.044 58.134 58.100 0.130 0.000 1.239 13 Y CB 0.449 39.168 38.460 0.430 0.000 1.170 13 Y HN 0.535 nan 8.280 nan 0.000 0.515 14 N N 8.934 127.246 118.700 -0.646 0.000 2.446 14 N HA 0.303 5.045 4.740 0.004 0.000 0.265 14 N C -2.175 172.905 175.510 -0.716 0.000 0.975 14 N CA -2.577 50.185 53.050 -0.480 0.000 0.928 14 N CB 1.889 40.218 38.487 -0.263 0.000 1.160 14 N HN 0.372 nan 8.380 nan 0.000 0.495 15 P HA -0.115 nan 4.420 nan 0.000 0.219 15 P C 0.705 177.923 177.300 -0.136 0.000 1.146 15 P CA 1.095 64.061 63.100 -0.224 0.000 0.808 15 P CB 0.651 32.381 31.700 0.050 0.000 0.779 16 E N -0.368 119.758 120.200 -0.124 0.000 2.150 16 E HA -0.148 4.204 4.350 0.004 0.000 0.193 16 E C 1.239 177.796 176.600 -0.073 0.000 0.985 16 E CA 0.972 57.329 56.400 -0.072 0.000 0.814 16 E CB -0.089 29.576 29.700 -0.058 0.000 0.752 16 E HN 0.294 nan 8.360 nan 0.000 0.466 17 D N -0.917 119.415 120.400 -0.114 0.000 2.277 17 D HA 0.069 4.711 4.640 0.004 0.000 0.209 17 D C 1.190 177.468 176.300 -0.036 0.000 0.970 17 D CA 0.928 54.889 54.000 -0.066 0.000 0.874 17 D CB 0.162 40.925 40.800 -0.062 0.000 0.982 17 D HN 0.216 nan 8.370 nan 0.000 0.504 18 G N 1.262 110.001 108.800 -0.102 0.000 2.569 18 G HA2 -0.279 3.683 3.960 0.004 0.000 0.259 18 G HA3 -0.279 3.683 3.960 0.004 0.000 0.259 18 G C -0.462 174.563 174.900 0.209 0.000 1.263 18 G CA 0.267 45.410 45.100 0.071 0.000 0.928 18 G HN 0.309 nan 8.290 nan 0.000 0.572 19 D N 0.245 120.808 120.400 0.272 0.000 2.846 19 D HA 0.432 5.074 4.640 0.004 0.000 0.279 19 D C -0.788 175.641 176.300 0.215 0.000 1.222 19 D CA -0.550 53.645 54.000 0.325 0.000 0.769 19 D CB 0.815 41.943 40.800 0.547 0.000 1.299 19 D HN 0.117 nan 8.370 nan 0.000 0.537 20 P HA -0.092 nan 4.420 nan 0.000 0.218 20 P C 0.729 178.086 177.300 0.095 0.000 1.148 20 P CA 0.810 63.969 63.100 0.098 0.000 0.822 20 P CB 0.520 32.263 31.700 0.072 0.000 0.784 21 D N -0.427 120.036 120.400 0.106 0.000 2.264 21 D HA -0.074 4.568 4.640 0.004 0.000 0.208 21 D C 1.048 177.402 176.300 0.090 0.000 0.966 21 D CA 0.875 54.926 54.000 0.085 0.000 0.864 21 D CB -0.442 40.405 40.800 0.078 0.000 0.933 21 D HN 0.236 nan 8.370 nan 0.000 0.499 22 N N -0.417 118.365 118.700 0.137 0.000 2.273 22 N HA 0.176 4.919 4.740 0.004 0.000 0.231 22 N C 0.966 176.568 175.510 0.153 0.000 1.134 22 N CA 0.356 53.499 53.050 0.155 0.000 0.856 22 N CB 1.470 40.098 38.487 0.235 0.000 1.068 22 N HN 0.135 nan 8.380 nan 0.000 0.510 23 G N 0.087 108.947 108.800 0.101 0.000 2.141 23 G HA2 -0.252 3.711 3.960 0.004 0.000 0.242 23 G HA3 -0.252 3.711 3.960 0.004 0.000 0.242 23 G C -0.142 174.774 174.900 0.027 0.000 0.982 23 G CA -0.086 45.048 45.100 0.057 0.000 0.662 23 G HN 0.193 nan 8.290 nan 0.000 0.527 24 V N 1.739 121.676 119.914 0.038 0.000 2.294 24 V HA 0.383 4.505 4.120 0.004 0.000 0.272 24 V C 0.263 176.372 176.094 0.026 0.000 1.027 24 V CA -1.250 61.031 62.300 -0.032 0.000 0.823 24 V CB 0.980 32.713 31.823 -0.149 0.000 1.030 24 V HN 0.324 nan 8.190 nan 0.000 0.457 25 N N 5.895 124.600 118.700 0.007 0.000 2.444 25 N HA 0.302 5.044 4.740 0.004 0.000 0.255 25 N C -2.553 172.975 175.510 0.030 0.000 1.255 25 N CA -1.538 51.525 53.050 0.021 0.000 0.933 25 N CB 0.216 38.706 38.487 0.006 0.000 1.143 25 N HN 0.306 nan 8.380 nan 0.000 0.453 26 P HA 0.031 nan 4.420 nan 0.000 0.263 26 P C 0.680 177.986 177.300 0.010 0.000 1.175 26 P CA 0.897 64.004 63.100 0.011 0.000 0.761 26 P CB 0.282 31.985 31.700 0.005 0.000 0.794 27 G N 1.215 110.021 108.800 0.009 0.000 2.157 27 G HA2 -0.201 3.762 3.960 0.004 0.000 0.248 27 G HA3 -0.201 3.762 3.960 0.004 0.000 0.248 27 G C 0.133 175.048 174.900 0.026 0.000 0.979 27 G CA -0.032 45.076 45.100 0.013 0.000 0.650 27 G HN 0.603 nan 8.290 nan 0.000 0.529 28 T N 1.763 116.345 114.554 0.047 0.000 2.743 28 T HA 0.435 4.787 4.350 0.004 0.000 0.293 28 T C 0.024 174.774 174.700 0.083 0.000 0.945 28 T CA -0.274 61.843 62.100 0.027 0.000 1.030 28 T CB 1.615 70.472 68.868 -0.019 0.000 0.912 28 T HN 0.255 nan 8.240 nan 0.000 0.483 29 D N 1.365 121.784 120.400 0.031 0.000 2.399 29 D HA 0.030 4.672 4.640 0.004 0.000 0.241 29 D C 0.872 177.144 176.300 -0.046 0.000 1.133 29 D CA -0.347 53.691 54.000 0.062 0.000 0.890 29 D CB 0.544 41.360 40.800 0.026 0.000 1.201 29 D HN 0.408 nan 8.370 nan 0.000 0.432 30 F N 3.040 122.843 119.950 -0.245 0.000 2.154 30 F HA -0.228 4.301 4.527 0.003 0.000 0.301 30 F C 2.287 177.766 175.800 -0.535 0.000 1.087 30 F CA 1.818 59.431 58.000 -0.644 0.000 1.274 30 F CB 0.040 38.339 39.000 -1.168 0.000 1.009 30 F HN 0.488 nan 8.300 nan 0.000 0.485 31 K N -0.939 119.307 120.400 -0.257 0.000 2.209 31 K HA -0.168 4.154 4.320 0.004 0.000 0.204 31 K C 1.133 177.567 176.600 -0.277 0.000 1.048 31 K CA 1.850 57.998 56.287 -0.231 0.000 0.940 31 K CB -0.486 31.969 32.500 -0.074 0.000 0.729 31 K HN 0.204 nan 8.250 nan 0.000 0.451 32 D N 0.955 121.195 120.400 -0.267 0.000 2.349 32 D HA 0.125 4.768 4.640 0.004 0.000 0.215 32 D C 0.522 176.625 176.300 -0.328 0.000 1.016 32 D CA 0.159 54.017 54.000 -0.237 0.000 0.870 32 D CB 0.084 40.792 40.800 -0.153 0.000 0.917 32 D HN 0.246 nan 8.370 nan 0.000 0.524 33 I N 2.554 122.804 120.570 -0.534 0.000 2.618 33 I HA 0.009 4.182 4.170 0.004 0.000 0.284 33 I C -1.975 173.875 176.117 -0.444 0.000 1.146 33 I CA -1.511 59.411 61.300 -0.629 0.000 1.425 33 I CB 0.340 37.653 38.000 -1.145 0.000 1.383 33 I HN -0.329 nan 8.210 nan 0.000 0.562 34 P HA -0.055 nan 4.420 nan 0.000 0.265 34 P C -0.220 176.993 177.300 -0.144 0.000 1.187 34 P CA 0.123 63.124 63.100 -0.166 0.000 0.766 34 P CB 0.422 32.069 31.700 -0.089 0.000 0.820 35 D N 1.135 121.469 120.400 -0.111 0.000 2.363 35 D HA -0.087 4.555 4.640 0.004 0.000 0.226 35 D C 0.779 177.065 176.300 -0.023 0.000 1.020 35 D CA 0.841 54.789 54.000 -0.087 0.000 0.892 35 D CB -0.201 40.555 40.800 -0.074 0.000 0.900 35 D HN 0.486 nan 8.370 nan 0.000 0.531 36 D N -1.351 119.051 120.400 0.003 0.000 2.369 36 D HA -0.065 4.577 4.640 0.004 0.000 0.211 36 D C 0.502 176.835 176.300 0.055 0.000 1.077 36 D CA -0.605 53.405 54.000 0.017 0.000 0.842 36 D CB -0.773 40.029 40.800 0.003 0.000 0.947 36 D HN 0.159 nan 8.370 nan 0.000 0.509 37 W N 2.310 123.521 121.300 -0.147 0.000 2.170 37 W HA 0.373 5.035 4.660 0.003 0.000 0.336 37 W C -0.225 176.219 176.519 -0.125 0.000 1.283 37 W CA -0.431 56.823 57.345 -0.152 0.000 1.224 37 W CB 0.893 30.215 29.460 -0.230 0.000 1.132 37 W HN -0.108 nan 8.180 nan 0.000 0.571 38 V N 4.282 123.735 119.914 -0.770 0.000 3.001 38 V HA 0.442 4.564 4.120 0.004 0.000 0.314 38 V C -0.211 175.110 176.094 -1.287 0.000 1.099 38 V CA -1.867 59.998 62.300 -0.724 0.000 0.989 38 V CB 0.546 32.150 31.823 -0.366 0.000 1.040 38 V HN 0.830 nan 8.190 nan 0.000 0.434 39 C N 5.162 124.068 119.300 -0.657 0.000 2.538 39 C HA 0.285 4.748 4.460 0.004 0.000 0.408 39 C C -0.363 174.297 174.990 -0.550 0.000 1.421 39 C CA -0.010 58.716 59.018 -0.487 0.000 1.642 39 C CB 0.246 27.976 27.740 -0.017 0.000 2.553 39 C HN 0.921 nan 8.230 nan 0.000 0.604 40 P HA -0.087 nan 4.420 nan 0.000 0.220 40 P C 1.250 178.386 177.300 -0.273 0.000 1.148 40 P CA 1.578 64.432 63.100 -0.409 0.000 0.803 40 P CB 0.016 31.509 31.700 -0.345 0.000 0.782 41 L N -1.083 119.976 121.223 -0.274 0.000 2.200 41 L HA 0.030 4.372 4.340 0.004 0.000 0.200 41 L C 2.236 179.051 176.870 -0.093 0.000 1.072 41 L CA 1.746 56.517 54.840 -0.115 0.000 0.787 41 L CB -0.938 41.107 42.059 -0.023 0.000 0.957 41 L HN 0.044 nan 8.230 nan 0.000 0.459 42 S N -1.218 114.422 115.700 -0.100 0.000 2.511 42 S HA 0.242 4.715 4.470 0.004 0.000 0.214 42 S C 1.512 176.064 174.600 -0.080 0.000 0.997 42 S CA 0.396 58.555 58.200 -0.069 0.000 0.908 42 S CB 0.879 64.049 63.200 -0.049 0.000 0.803 42 S HN 0.485 nan 8.310 nan 0.000 0.504 43 G N 1.374 110.100 108.800 -0.124 0.000 2.148 43 G HA2 -0.259 3.703 3.960 0.004 0.000 0.254 43 G HA3 -0.259 3.703 3.960 0.004 0.000 0.254 43 G C 0.201 175.045 174.900 -0.092 0.000 0.981 43 G CA 0.290 45.312 45.100 -0.130 0.000 0.670 43 G HN 1.524 nan 8.290 nan 0.000 0.528 44 V N -1.158 118.728 119.914 -0.046 0.000 2.997 44 V HA 0.940 5.062 4.120 0.004 0.000 0.311 44 V C 1.176 177.317 176.094 0.078 0.000 1.066 44 V CA -0.072 62.238 62.300 0.017 0.000 1.039 44 V CB 1.385 33.232 31.823 0.041 0.000 1.081 44 V HN 1.184 nan 8.190 nan 0.000 0.467 45 G N 0.954 109.818 108.800 0.107 0.000 2.616 45 G HA2 0.287 4.249 3.960 0.004 0.000 0.268 45 G HA3 0.287 4.249 3.960 0.004 0.000 0.268 45 G C 0.396 175.487 174.900 0.319 0.000 1.213 45 G CA -0.519 44.664 45.100 0.139 0.000 0.926 45 G HN 0.911 nan 8.290 nan 0.000 0.523 46 K N -0.169 120.384 120.400 0.254 0.000 2.211 46 K HA -0.130 4.192 4.320 0.004 0.000 0.204 46 K C 1.930 178.796 176.600 0.444 0.000 1.047 46 K CA 1.491 57.968 56.287 0.315 0.000 0.935 46 K CB 0.059 32.575 32.500 0.026 0.000 0.728 46 K HN 0.663 nan 8.250 nan 0.000 0.452 47 D N 0.507 121.080 120.400 0.288 0.000 2.378 47 D HA -0.159 4.483 4.640 0.004 0.000 0.222 47 D C 1.065 177.522 176.300 0.262 0.000 0.980 47 D CA 0.850 54.998 54.000 0.245 0.000 0.907 47 D CB 0.046 40.935 40.800 0.148 0.000 0.899 47 D HN 0.070 nan 8.370 nan 0.000 0.527 48 Q N -0.511 119.484 119.800 0.324 0.000 2.246 48 Q HA 0.185 4.527 4.340 0.004 0.000 0.202 48 Q C -0.503 175.618 176.000 0.202 0.000 0.883 48 Q CA -0.155 55.776 55.803 0.212 0.000 0.952 48 Q CB -0.050 28.757 28.738 0.115 0.000 1.078 48 Q HN 0.281 nan 8.270 nan 0.000 0.493 49 F N 1.530 121.599 119.950 0.199 0.000 2.440 49 F HA 0.303 4.831 4.527 0.003 0.000 0.328 49 F C 0.696 176.572 175.800 0.127 0.000 1.070 49 F CA -0.868 57.236 58.000 0.173 0.000 1.011 49 F CB 1.187 40.306 39.000 0.197 0.000 1.226 49 F HN -0.079 nan 8.300 nan 0.000 0.491 50 E N -0.466 119.857 120.200 0.204 0.000 2.383 50 E HA 0.355 4.708 4.350 0.004 0.000 0.275 50 E C -1.543 174.930 176.600 -0.212 0.000 0.918 50 E CA -1.131 55.313 56.400 0.073 0.000 0.764 50 E CB 1.632 31.339 29.700 0.013 0.000 1.252 50 E HN 0.472 nan 8.360 nan 0.000 0.449 51 E N 0.749 120.647 120.200 -0.503 0.000 2.452 51 E HA 0.046 4.399 4.350 0.004 0.000 0.261 51 E C -0.539 175.802 176.600 -0.432 0.000 0.987 51 E CA 0.056 55.920 56.400 -0.893 0.000 0.926 51 E CB 0.985 30.345 29.700 -0.567 0.000 0.934 51 E HN 0.201 nan 8.360 nan 0.000 0.452 52 V N 4.208 123.882 119.914 -0.400 0.000 2.372 52 V HA 0.059 4.181 4.120 0.004 0.000 0.261 52 V C 0.148 176.139 176.094 -0.172 0.000 1.055 52 V CA -0.001 62.176 62.300 -0.206 0.000 0.930 52 V CB 0.789 32.526 31.823 -0.143 0.000 1.031 52 V HN 0.611 nan 8.190 nan 0.000 0.479 53 E N 3.531 123.654 120.200 -0.130 0.000 2.231 53 E HA 0.500 4.852 4.350 0.004 0.000 0.277 53 E C -0.132 176.428 176.600 -0.066 0.000 0.999 53 E CA -0.545 55.799 56.400 -0.093 0.000 0.827 53 E CB 1.165 30.819 29.700 -0.077 0.000 1.101 53 E HN 0.854 nan 8.360 nan 0.000 0.393 54 E N 0.000 120.169 120.200 -0.051 0.000 2.725 54 E HA 0.000 4.352 4.350 0.004 0.000 0.291 54 E CA 0.000 56.377 56.400 -0.039 0.000 0.976 54 E CB 0.000 29.680 29.700 -0.034 0.000 0.812 54 E HN 0.000 nan 8.360 nan 0.000 0.440