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 1b2o_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKKYTCTVCV 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 0.000 176.353 176.300 0.089 0.000 1.140 1 M CA 0.000 55.351 55.300 0.086 0.000 0.988 1 M CB 0.000 32.659 32.600 0.098 0.000 1.302 2 K N 2.004 122.484 120.400 0.134 0.000 2.098 2 K HA 0.530 4.850 4.320 -0.000 0.000 0.261 2 K C -0.693 175.999 176.600 0.152 0.000 0.987 2 K CA -0.701 55.631 56.287 0.075 0.000 0.916 2 K CB 1.370 33.860 32.500 -0.017 0.000 1.039 2 K HN 0.555 nan 8.250 nan 0.000 0.455 3 K N 1.457 121.886 120.400 0.049 0.000 2.202 3 K HA 0.167 4.487 4.320 -0.000 0.000 0.264 3 K C -0.687 175.922 176.600 0.015 0.000 1.010 3 K CA -0.045 56.296 56.287 0.090 0.000 0.940 3 K CB 0.349 32.848 32.500 -0.001 0.000 0.983 3 K HN 0.358 nan 8.250 nan 0.000 0.475 4 Y N -0.068 120.253 120.300 0.034 0.000 2.391 4 Y HA 0.166 4.716 4.550 -0.000 0.000 0.341 4 Y C 0.347 176.356 175.900 0.182 0.000 0.965 4 Y CA -0.585 57.489 58.100 -0.044 0.000 1.067 4 Y CB 2.302 40.413 38.460 -0.581 0.000 1.199 4 Y HN 0.474 nan 8.280 nan 0.000 0.450 5 T N 2.810 117.470 114.554 0.177 0.000 2.824 5 T HA 0.263 4.612 4.350 -0.000 0.000 0.280 5 T C -0.470 174.170 174.700 -0.099 0.000 0.995 5 T CA -0.463 61.694 62.100 0.095 0.000 1.009 5 T CB 0.268 69.129 68.868 -0.011 0.000 0.955 5 T HN 0.857 nan 8.240 nan 0.000 0.452 6 C N 5.396 124.484 119.300 -0.353 0.000 2.648 6 C HA 0.349 4.809 4.460 -0.000 0.000 0.415 6 C C 2.255 177.036 174.990 -0.349 0.000 1.366 6 C CA 0.379 58.884 59.018 -0.856 0.000 1.756 6 C CB -0.810 26.573 27.740 -0.596 0.000 2.549 6 C HN 1.060 nan 8.230 nan 0.000 0.597 7 T N 2.451 116.838 114.554 -0.278 0.000 3.160 7 T HA -0.017 4.333 4.350 -0.000 0.000 0.257 7 T C 1.079 175.722 174.700 -0.095 0.000 1.147 7 T CA 1.022 63.048 62.100 -0.124 0.000 1.064 7 T CB -0.092 68.737 68.868 -0.066 0.000 0.949 7 T HN 0.595 nan 8.240 nan 0.000 0.526 8 V N 0.691 120.535 119.914 -0.116 0.000 3.212 8 V HA 0.274 4.394 4.120 -0.000 0.000 0.244 8 V C 1.550 177.614 176.094 -0.051 0.000 1.151 8 V CA 0.372 62.631 62.300 -0.069 0.000 1.119 8 V CB 0.145 31.930 31.823 -0.063 0.000 0.838 8 V HN 0.930 nan 8.190 nan 0.000 0.470 9 C N -1.418 117.849 119.300 -0.055 0.000 3.336 9 C HA 0.660 5.120 4.460 -0.000 0.000 0.352 9 C C 1.587 176.585 174.990 0.013 0.000 1.567 9 C CA 0.146 59.158 59.018 -0.010 0.000 1.328 9 C CB 1.033 28.780 27.740 0.012 0.000 1.922 9 C HN 0.195 nan 8.230 nan 0.000 0.439 10 V N -1.339 118.603 119.914 0.047 0.000 3.510 10 V HA 0.113 4.232 4.120 -0.000 0.000 0.270 10 V C 0.725 176.874 176.094 0.093 0.000 1.201 10 V CA 0.716 63.046 62.300 0.050 0.000 1.166 10 V CB -1.811 30.037 31.823 0.041 0.000 0.825 10 V HN 0.833 nan 8.190 nan 0.000 0.484 11 Y N 1.531 121.854 120.300 0.038 0.000 2.610 11 Y HA 0.454 5.004 4.550 -0.000 0.000 0.332 11 Y C 0.182 176.181 175.900 0.166 0.000 1.201 11 Y CA -0.239 57.933 58.100 0.119 0.000 1.465 11 Y CB 0.348 38.915 38.460 0.179 0.000 1.283 11 Y HN 0.214 nan 8.280 nan 0.000 0.563 12 I N 7.530 127.802 120.570 -0.498 0.000 2.436 12 I HA 0.118 4.288 4.170 -0.000 0.000 0.289 12 I C -1.282 174.608 176.117 -0.379 0.000 1.010 12 I CA -1.011 60.154 61.300 -0.224 0.000 1.098 12 I CB 1.192 39.112 38.000 -0.134 0.000 1.266 12 I HN 0.552 nan 8.210 nan 0.000 0.434 13 Y N 7.092 127.463 120.300 0.118 0.000 2.436 13 Y HA 0.250 4.800 4.550 -0.000 0.000 0.336 13 Y C -0.056 175.909 175.900 0.108 0.000 1.049 13 Y CA -0.107 58.138 58.100 0.242 0.000 1.294 13 Y CB 0.441 39.157 38.460 0.427 0.000 1.179 13 Y HN 0.504 nan 8.280 nan 0.000 0.520 14 N N 9.058 127.370 118.700 -0.645 0.000 2.511 14 N HA 0.305 5.045 4.740 -0.000 0.000 0.249 14 N C -2.157 172.947 175.510 -0.677 0.000 0.971 14 N CA -2.670 50.099 53.050 -0.468 0.000 0.938 14 N CB 1.608 39.936 38.487 -0.265 0.000 1.131 14 N HN 0.363 nan 8.380 nan 0.000 0.505 15 P HA -0.134 nan 4.420 nan 0.000 0.221 15 P C 0.486 177.710 177.300 -0.126 0.000 1.145 15 P CA 1.175 64.154 63.100 -0.201 0.000 0.795 15 P CB 0.545 32.297 31.700 0.086 0.000 0.775 16 E N 0.192 120.320 120.200 -0.119 0.000 2.106 16 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 16 E C 1.343 177.898 176.600 -0.074 0.000 0.984 16 E CA 1.017 57.374 56.400 -0.071 0.000 0.806 16 E CB -0.616 29.050 29.700 -0.056 0.000 0.750 16 E HN 0.360 nan 8.360 nan 0.000 0.458 17 D N -0.089 120.238 120.400 -0.122 0.000 2.240 17 D HA 0.080 4.720 4.640 -0.000 0.000 0.206 17 D C 1.329 177.603 176.300 -0.044 0.000 0.963 17 D CA 1.076 55.032 54.000 -0.074 0.000 0.863 17 D CB 0.122 40.872 40.800 -0.082 0.000 0.973 17 D HN 0.208 nan 8.370 nan 0.000 0.501 18 G N 1.088 109.819 108.800 -0.115 0.000 2.569 18 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.259 18 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.259 18 G C -0.435 174.576 174.900 0.186 0.000 1.263 18 G CA 0.274 45.409 45.100 0.059 0.000 0.928 18 G HN 0.319 nan 8.290 nan 0.000 0.572 19 D N 0.061 120.608 120.400 0.245 0.000 2.846 19 D HA 0.476 5.116 4.640 -0.000 0.000 0.279 19 D C -1.080 175.344 176.300 0.207 0.000 1.222 19 D CA -0.706 53.478 54.000 0.307 0.000 0.769 19 D CB 0.774 41.889 40.800 0.525 0.000 1.299 19 D HN 0.083 nan 8.370 nan 0.000 0.537 20 P HA -0.112 nan 4.420 nan 0.000 0.217 20 P C 0.745 178.101 177.300 0.094 0.000 1.148 20 P CA 0.969 64.127 63.100 0.097 0.000 0.828 20 P CB 0.358 32.101 31.700 0.072 0.000 0.783 21 D N -1.234 119.230 120.400 0.106 0.000 2.310 21 D HA -0.071 4.568 4.640 -0.000 0.000 0.212 21 D C 1.058 177.411 176.300 0.089 0.000 0.965 21 D CA 0.790 54.842 54.000 0.085 0.000 0.879 21 D CB -0.526 40.322 40.800 0.079 0.000 0.921 21 D HN 0.238 nan 8.370 nan 0.000 0.510 22 N N -0.476 118.303 118.700 0.132 0.000 2.214 22 N HA 0.132 4.872 4.740 -0.000 0.000 0.214 22 N C 1.094 176.674 175.510 0.118 0.000 1.132 22 N CA 0.440 53.576 53.050 0.142 0.000 0.856 22 N CB 1.481 40.121 38.487 0.255 0.000 1.020 22 N HN 0.141 nan 8.380 nan 0.000 0.509 23 G N 0.468 109.320 108.800 0.087 0.000 2.148 23 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.254 23 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.254 23 G C 0.011 174.933 174.900 0.037 0.000 0.981 23 G CA 0.098 45.230 45.100 0.053 0.000 0.670 23 G HN 0.189 nan 8.290 nan 0.000 0.528 24 V N 2.202 122.148 119.914 0.053 0.000 2.372 24 V HA 0.264 4.384 4.120 -0.000 0.000 0.261 24 V C 0.600 176.718 176.094 0.039 0.000 1.055 24 V CA -1.140 61.164 62.300 0.007 0.000 0.930 24 V CB 0.707 32.500 31.823 -0.049 0.000 1.031 24 V HN 0.366 nan 8.190 nan 0.000 0.479 25 N N 6.580 125.291 118.700 0.018 0.000 2.416 25 N HA 0.174 4.914 4.740 -0.000 0.000 0.246 25 N C -2.461 173.068 175.510 0.032 0.000 1.260 25 N CA -1.296 51.768 53.050 0.024 0.000 0.897 25 N CB 0.186 38.678 38.487 0.008 0.000 1.110 25 N HN 0.333 nan 8.380 nan 0.000 0.439 26 P HA 0.082 nan 4.420 nan 0.000 0.266 26 P C 0.712 178.019 177.300 0.011 0.000 1.195 26 P CA 0.485 63.592 63.100 0.012 0.000 0.768 26 P CB 0.337 32.039 31.700 0.005 0.000 0.838 27 G N 1.161 109.967 108.800 0.010 0.000 2.132 27 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.234 27 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.234 27 G C 0.027 174.945 174.900 0.031 0.000 0.989 27 G CA -0.078 45.032 45.100 0.016 0.000 0.676 27 G HN 0.607 nan 8.290 nan 0.000 0.522 28 T N 1.376 115.964 114.554 0.057 0.000 2.744 28 T HA 0.423 4.773 4.350 -0.000 0.000 0.291 28 T C 0.074 174.833 174.700 0.099 0.000 0.957 28 T CA -0.311 61.814 62.100 0.042 0.000 1.002 28 T CB 1.818 70.686 68.868 -0.001 0.000 0.919 28 T HN 0.309 nan 8.240 nan 0.000 0.468 29 D N 1.655 122.081 120.400 0.043 0.000 2.443 29 D HA -0.024 4.615 4.640 -0.000 0.000 0.239 29 D C 0.795 177.058 176.300 -0.062 0.000 1.136 29 D CA -0.175 53.867 54.000 0.070 0.000 0.879 29 D CB 0.559 41.379 40.800 0.034 0.000 1.195 29 D HN 0.432 nan 8.370 nan 0.000 0.443 30 F N 3.897 123.696 119.950 -0.251 0.000 2.161 30 F HA -0.210 4.317 4.527 -0.000 0.000 0.300 30 F C 2.412 177.843 175.800 -0.614 0.000 1.089 30 F CA 1.887 59.454 58.000 -0.722 0.000 1.282 30 F CB -0.040 38.288 39.000 -1.121 0.000 1.010 30 F HN 0.503 nan 8.300 nan 0.000 0.485 31 K N -0.619 119.607 120.400 -0.291 0.000 2.280 31 K HA -0.167 4.153 4.320 -0.000 0.000 0.202 31 K C 1.105 177.528 176.600 -0.295 0.000 1.047 31 K CA 1.945 58.077 56.287 -0.259 0.000 0.942 31 K CB -0.431 32.026 32.500 -0.071 0.000 0.739 31 K HN 0.199 nan 8.250 nan 0.000 0.457 32 D N 0.757 120.986 120.400 -0.285 0.000 2.350 32 D HA 0.125 4.765 4.640 -0.000 0.000 0.213 32 D C 0.462 176.564 176.300 -0.330 0.000 1.031 32 D CA 0.121 53.973 54.000 -0.246 0.000 0.861 32 D CB 0.122 40.828 40.800 -0.157 0.000 0.926 32 D HN 0.256 nan 8.370 nan 0.000 0.520 33 I N 2.446 122.693 120.570 -0.540 0.000 2.648 33 I HA 0.011 4.181 4.170 -0.000 0.000 0.284 33 I C -1.951 173.900 176.117 -0.443 0.000 1.153 33 I CA -1.570 59.355 61.300 -0.625 0.000 1.426 33 I CB 0.376 37.679 38.000 -1.162 0.000 1.381 33 I HN -0.311 nan 8.210 nan 0.000 0.571 34 P HA -0.091 nan 4.420 nan 0.000 0.263 34 P C -0.071 177.145 177.300 -0.140 0.000 1.175 34 P CA 0.228 63.234 63.100 -0.157 0.000 0.761 34 P CB 0.385 32.040 31.700 -0.075 0.000 0.794 35 D N 1.610 121.942 120.400 -0.113 0.000 2.348 35 D HA -0.119 4.521 4.640 -0.000 0.000 0.216 35 D C 0.971 177.253 176.300 -0.029 0.000 0.970 35 D CA 0.993 54.937 54.000 -0.093 0.000 0.889 35 D CB -0.081 40.673 40.800 -0.077 0.000 0.912 35 D HN 0.548 nan 8.370 nan 0.000 0.524 36 D N -0.934 119.463 120.400 -0.004 0.000 2.339 36 D HA -0.103 4.536 4.640 -0.000 0.000 0.217 36 D C 0.669 176.996 176.300 0.045 0.000 1.050 36 D CA -0.483 53.525 54.000 0.012 0.000 0.856 36 D CB -0.740 40.059 40.800 -0.001 0.000 0.922 36 D HN 0.175 nan 8.370 nan 0.000 0.518 37 W N 2.359 123.566 121.300 -0.155 0.000 2.181 37 W HA 0.316 4.976 4.660 -0.000 0.000 0.335 37 W C -0.170 176.266 176.519 -0.138 0.000 1.310 37 W CA -0.214 57.033 57.345 -0.164 0.000 1.226 37 W CB 0.795 30.108 29.460 -0.246 0.000 1.155 37 W HN -0.107 nan 8.180 nan 0.000 0.565 38 V N 4.316 123.755 119.914 -0.792 0.000 3.040 38 V HA 0.437 4.557 4.120 -0.000 0.000 0.312 38 V C -0.232 175.125 176.094 -1.228 0.000 1.115 38 V CA -1.909 59.970 62.300 -0.702 0.000 0.998 38 V CB 0.578 32.195 31.823 -0.343 0.000 1.042 38 V HN 0.826 nan 8.190 nan 0.000 0.433 39 C N 4.204 123.158 119.300 -0.576 0.000 2.538 39 C HA 0.250 4.710 4.460 -0.000 0.000 0.408 39 C C -0.558 174.091 174.990 -0.567 0.000 1.421 39 C CA 0.160 58.915 59.018 -0.439 0.000 1.642 39 C CB 0.203 27.932 27.740 -0.019 0.000 2.553 39 C HN 0.909 nan 8.230 nan 0.000 0.604 40 P HA -0.066 nan 4.420 nan 0.000 0.221 40 P C 1.335 178.484 177.300 -0.251 0.000 1.150 40 P CA 0.759 63.602 63.100 -0.430 0.000 0.800 40 P CB 0.078 31.559 31.700 -0.365 0.000 0.787 41 L N -0.219 120.868 121.223 -0.228 0.000 2.145 41 L HA 0.022 4.362 4.340 -0.000 0.000 0.201 41 L C 1.956 178.783 176.870 -0.071 0.000 1.075 41 L CA 1.833 56.628 54.840 -0.075 0.000 0.773 41 L CB -1.013 41.063 42.059 0.028 0.000 0.936 41 L HN 0.091 nan 8.230 nan 0.000 0.451 42 C N -2.060 117.191 119.300 -0.081 0.000 3.228 42 C HA 0.784 5.244 4.460 -0.000 0.000 0.290 42 C C 1.603 176.549 174.990 -0.073 0.000 1.301 42 C CA -0.123 58.860 59.018 -0.059 0.000 1.703 42 C CB -0.291 27.426 27.740 -0.039 0.000 2.141 42 C HN 0.830 nan 8.230 nan 0.000 0.656 43 A N 0.479 123.231 122.820 -0.114 0.000 3.168 43 A HA -0.099 4.221 4.320 -0.000 0.000 0.249 43 A C 0.380 177.917 177.584 -0.077 0.000 1.280 43 A CA 0.970 52.932 52.037 -0.125 0.000 1.128 43 A CB -2.878 16.063 19.000 -0.098 0.000 1.160 43 A HN 2.035 nan 8.150 nan 0.000 0.900 44 V N -1.597 118.301 119.914 -0.027 0.000 3.003 44 V HA 0.751 4.871 4.120 -0.000 0.000 0.305 44 V C 1.237 177.397 176.094 0.109 0.000 1.078 44 V CA -0.093 62.229 62.300 0.037 0.000 1.083 44 V CB 0.972 32.824 31.823 0.049 0.000 1.039 44 V HN 1.601 nan 8.190 nan 0.000 0.481 45 G N 1.235 110.113 108.800 0.130 0.000 2.582 45 G HA2 0.305 4.265 3.960 -0.000 0.000 0.283 45 G HA3 0.305 4.265 3.960 -0.000 0.000 0.283 45 G C 0.387 175.502 174.900 0.357 0.000 1.270 45 G CA -0.564 44.637 45.100 0.167 0.000 0.998 45 G HN 0.873 nan 8.290 nan 0.000 0.499 46 K N -1.082 119.493 120.400 0.292 0.000 2.211 46 K HA -0.076 4.244 4.320 -0.000 0.000 0.203 46 K C 1.741 178.621 176.600 0.467 0.000 1.050 46 K CA 1.271 57.788 56.287 0.383 0.000 0.945 46 K CB 0.026 32.543 32.500 0.028 0.000 0.732 46 K HN 0.530 nan 8.250 nan 0.000 0.451 47 D N 0.860 121.439 120.400 0.299 0.000 2.310 47 D HA -0.107 4.533 4.640 -0.000 0.000 0.212 47 D C 1.125 177.582 176.300 0.262 0.000 0.965 47 D CA 0.847 54.995 54.000 0.247 0.000 0.879 47 D CB 0.300 41.191 40.800 0.152 0.000 0.921 47 D HN 0.161 nan 8.370 nan 0.000 0.510 48 Q N -0.779 119.206 119.800 0.309 0.000 2.280 48 Q HA 0.103 4.443 4.340 -0.000 0.000 0.202 48 Q C -0.530 175.578 176.000 0.180 0.000 0.903 48 Q CA -0.085 55.839 55.803 0.201 0.000 0.948 48 Q CB 0.502 29.307 28.738 0.111 0.000 1.058 48 Q HN 0.257 nan 8.270 nan 0.000 0.493 49 F N 0.789 120.861 119.950 0.203 0.000 2.440 49 F HA 0.358 4.885 4.527 -0.000 0.000 0.328 49 F C 0.557 176.429 175.800 0.120 0.000 1.070 49 F CA -0.713 57.389 58.000 0.170 0.000 1.011 49 F CB 1.323 40.408 39.000 0.142 0.000 1.226 49 F HN -0.183 nan 8.300 nan 0.000 0.491 50 E N 0.031 120.350 120.200 0.197 0.000 2.343 50 E HA 0.194 4.544 4.350 -0.000 0.000 0.270 50 E C -1.295 175.183 176.600 -0.204 0.000 0.895 50 E CA -0.994 55.437 56.400 0.051 0.000 0.767 50 E CB 2.396 32.088 29.700 -0.012 0.000 1.248 50 E HN 0.528 nan 8.360 nan 0.000 0.440 51 E N 1.324 121.269 120.200 -0.426 0.000 2.373 51 E HA 0.117 4.467 4.350 -0.000 0.000 0.267 51 E C -0.885 175.469 176.600 -0.411 0.000 1.032 51 E CA -0.302 55.585 56.400 -0.856 0.000 0.889 51 E CB 0.952 30.276 29.700 -0.627 0.000 0.984 51 E HN 0.120 nan 8.360 nan 0.000 0.425 52 V N 5.907 125.596 119.914 -0.374 0.000 2.372 52 V HA 0.064 4.183 4.120 -0.000 0.000 0.261 52 V C 0.331 176.331 176.094 -0.157 0.000 1.055 52 V CA -0.151 62.035 62.300 -0.188 0.000 0.930 52 V CB 0.710 32.456 31.823 -0.129 0.000 1.031 52 V HN 0.654 nan 8.190 nan 0.000 0.479 53 E N 4.128 124.256 120.200 -0.119 0.000 2.373 53 E HA 0.318 4.668 4.350 -0.000 0.000 0.263 53 E C -0.177 176.385 176.600 -0.063 0.000 1.073 53 E CA -0.160 56.187 56.400 -0.088 0.000 0.894 53 E CB 1.646 31.305 29.700 -0.068 0.000 1.008 53 E HN 0.671 nan 8.360 nan 0.000 0.420 54 E N 0.000 120.171 120.200 -0.049 0.000 2.725 54 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 54 E CA 0.000 56.379 56.400 -0.036 0.000 0.976 54 E CB 0.000 29.682 29.700 -0.031 0.000 0.812 54 E HN 0.000 nan 8.360 nan 0.000 0.440