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 2ql0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKYVCTVCG YEYDPAEGDP DNGVKPGTSF DDLPADWVCP VCGAPKSEFE DATA SEQUENCE AA 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 4.491 4.480 0.018 0.000 0.227 1 M C 0.000 176.307 176.300 0.011 0.000 1.140 1 M CA 0.000 55.309 55.300 0.016 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 K N 1.647 122.075 120.400 0.048 0.000 2.324 2 K HA 0.680 4.973 4.320 -0.045 0.000 0.253 2 K C -1.268 175.379 176.600 0.079 0.000 0.932 2 K CA -0.511 55.788 56.287 0.019 0.000 0.799 2 K CB 1.376 33.891 32.500 0.024 0.000 1.154 2 K HN 0.175 nan 8.250 nan 0.000 0.425 3 K N 2.676 123.051 120.400 -0.041 0.000 2.185 3 K HA 0.219 4.660 4.320 0.202 0.000 0.240 3 K C -0.059 176.500 176.600 -0.067 0.000 0.983 3 K CA -0.851 55.466 56.287 0.050 0.000 0.873 3 K CB 0.522 33.007 32.500 -0.025 0.000 1.118 3 K HN 0.223 nan 8.250 nan 0.000 0.441 4 Y N -0.848 119.456 120.300 0.006 0.000 2.638 4 Y HA 0.536 5.078 4.550 -0.014 0.000 0.339 4 Y C 0.593 176.611 175.900 0.195 0.000 1.084 4 Y CA -1.035 57.100 58.100 0.058 0.000 1.068 4 Y CB 1.668 40.121 38.460 -0.011 0.000 1.294 4 Y HN 0.032 nan 8.280 nan 0.000 0.480 5 V N 1.119 121.221 119.914 0.313 0.000 2.925 5 V HA 0.448 4.681 4.120 0.187 0.000 0.311 5 V C -0.333 175.757 176.094 -0.006 0.000 1.104 5 V CA -0.642 61.750 62.300 0.153 0.000 0.954 5 V CB 1.831 33.676 31.823 0.037 0.000 1.022 5 V HN 0.274 nan 8.190 nan 0.000 0.427 6 C N 6.674 125.860 119.300 -0.190 0.000 2.601 6 C HA 0.400 4.296 4.460 -0.940 0.000 0.409 6 C C 1.588 176.457 174.990 -0.202 0.000 1.293 6 C CA -1.271 57.452 59.018 -0.492 0.000 2.101 6 C CB -0.264 27.210 27.740 -0.445 0.000 2.639 6 C HN 0.157 nan 8.230 nan 0.000 0.592 7 T N 4.322 118.761 114.554 -0.190 0.000 3.214 7 T HA 0.345 4.660 4.350 -0.059 0.000 0.264 7 T C 0.720 175.380 174.700 -0.067 0.000 1.012 7 T CA 1.369 63.419 62.100 -0.083 0.000 0.901 7 T CB -0.151 68.690 68.868 -0.045 0.000 1.070 7 T HN 0.266 nan 8.240 nan 0.000 0.561 8 V N 0.400 120.261 119.914 -0.088 0.000 2.996 8 V HA -0.010 4.086 4.120 -0.040 0.000 0.235 8 V C 1.116 177.188 176.094 -0.036 0.000 1.205 8 V CA 0.582 62.848 62.300 -0.057 0.000 1.225 8 V CB 0.486 32.269 31.823 -0.066 0.000 0.995 8 V HN -0.161 nan 8.190 nan 0.000 0.484 9 C N 0.376 119.656 119.300 -0.034 0.000 2.469 9 C HA 0.295 4.753 4.460 -0.003 0.000 0.309 9 C C 0.235 175.242 174.990 0.028 0.000 1.385 9 C CA -0.510 58.509 59.018 0.003 0.000 1.890 9 C CB 0.368 28.117 27.740 0.015 0.000 2.245 9 C HN 0.208 nan 8.230 nan 0.000 0.530 10 G N 0.089 108.911 108.800 0.037 0.000 2.155 10 G HA2 -0.306 3.818 3.960 0.012 0.000 0.135 10 G HA3 -0.306 3.677 3.960 0.038 0.000 0.135 10 G C -0.466 174.500 174.900 0.110 0.000 1.023 10 G CA -0.464 44.664 45.100 0.046 0.000 0.688 10 G HN -0.059 8.242 8.290 0.019 0.000 0.499 11 Y N 2.124 122.434 120.300 0.016 0.000 2.334 11 Y HA 0.383 4.978 4.550 0.075 0.000 0.328 11 Y C -0.184 175.807 175.900 0.153 0.000 1.130 11 Y CA -1.273 56.876 58.100 0.081 0.000 1.163 11 Y CB 0.805 39.322 38.460 0.095 0.000 1.207 11 Y HN -0.141 nan 8.280 nan 0.000 0.471 12 E N 6.220 126.041 120.200 -0.632 0.000 2.204 12 E HA 0.136 4.415 4.350 -0.118 0.000 0.276 12 E C -0.869 175.308 176.600 -0.704 0.000 0.974 12 E CA -0.887 55.258 56.400 -0.426 0.000 0.815 12 E CB 0.783 30.369 29.700 -0.190 0.000 1.119 12 E HN 0.247 nan 8.360 nan 0.000 0.393 13 Y N 5.031 125.231 120.300 -0.168 0.000 2.330 13 Y HA 0.047 4.606 4.550 0.014 0.000 0.336 13 Y C -1.217 174.733 175.900 0.083 0.000 1.036 13 Y CA -0.925 57.222 58.100 0.079 0.000 1.125 13 Y CB 0.716 39.435 38.460 0.430 0.000 1.194 13 Y HN 0.006 nan 8.280 nan 0.000 0.469 14 D N 7.667 127.785 120.400 -0.470 0.000 2.472 14 D HA 0.328 4.706 4.640 -0.436 0.000 0.234 14 D C -1.521 174.322 176.300 -0.763 0.000 1.088 14 D CA -3.029 50.672 54.000 -0.499 0.000 0.882 14 D CB 1.574 42.269 40.800 -0.176 0.000 1.037 14 D HN 0.082 nan 8.370 nan 0.000 0.520 15 P HA 0.097 4.228 4.420 -0.481 0.000 0.237 15 P C 0.693 177.873 177.300 -0.200 0.000 1.178 15 P CA 0.264 63.032 63.100 -0.554 0.000 0.766 15 P CB 0.217 31.753 31.700 -0.275 0.000 0.876 16 A N 0.991 123.700 122.820 -0.186 0.000 1.930 16 A HA -0.072 4.207 4.320 -0.068 0.000 0.217 16 A C 1.716 179.266 177.584 -0.057 0.000 1.175 16 A CA 1.224 53.206 52.037 -0.092 0.000 0.627 16 A CB -0.339 18.613 19.000 -0.080 0.000 0.815 16 A HN -0.087 nan 8.150 nan 0.000 0.443 17 E N -0.791 119.373 120.200 -0.060 0.000 2.498 17 E HA 0.010 4.357 4.350 -0.005 0.000 0.203 17 E C 0.001 176.614 176.600 0.022 0.000 1.013 17 E CA -0.717 55.677 56.400 -0.010 0.000 0.927 17 E CB 1.089 30.792 29.700 0.006 0.000 1.012 17 E HN -0.021 nan 8.360 nan 0.000 0.482 18 G N 1.578 110.386 108.800 0.013 0.000 2.749 18 G HA2 -0.294 3.755 3.960 0.148 0.000 0.242 18 G HA3 -0.294 3.902 3.960 0.084 -0.186 0.242 18 G C -0.965 174.055 174.900 0.201 0.000 1.364 18 G CA -0.163 45.001 45.100 0.107 0.000 0.888 18 G HN -0.352 7.793 8.290 -0.063 0.108 0.566 19 D N 1.958 122.505 120.400 0.245 0.000 2.412 19 D HA 0.494 5.292 4.640 0.264 0.000 0.276 19 D C -1.140 175.264 176.300 0.173 0.000 1.196 19 D CA -1.360 52.802 54.000 0.269 0.000 0.905 19 D CB 0.455 41.494 40.800 0.400 0.000 1.081 19 D HN -0.155 nan 8.370 nan 0.000 0.502 20 P HA 0.139 4.716 4.420 0.079 -0.110 0.236 20 P C 1.495 178.842 177.300 0.078 0.000 1.177 20 P CA 0.212 63.363 63.100 0.086 0.000 0.773 20 P CB 0.656 32.396 31.700 0.067 0.000 0.878 21 D N 0.023 120.478 120.400 0.093 0.000 2.264 21 D HA -0.104 4.568 4.640 0.052 0.000 0.208 21 D C 1.563 177.898 176.300 0.058 0.000 0.966 21 D CA 0.874 54.915 54.000 0.068 0.000 0.864 21 D CB -0.390 40.451 40.800 0.068 0.000 0.933 21 D HN 0.223 nan 8.370 nan 0.000 0.499 22 N N -1.940 116.811 118.700 0.084 0.000 2.407 22 N HA -0.012 4.752 4.740 0.039 0.000 0.182 22 N C -0.240 175.310 175.510 0.066 0.000 1.079 22 N CA 0.046 53.139 53.050 0.071 0.000 0.882 22 N CB 2.468 41.023 38.487 0.113 0.000 1.106 22 N HN 0.032 nan 8.380 nan 0.000 0.461 23 G N -0.225 108.620 108.800 0.075 0.000 2.227 23 G HA2 -0.222 3.765 3.960 0.045 0.000 0.168 23 G HA3 -0.222 3.765 3.960 0.045 0.000 0.168 23 G C -0.545 174.389 174.900 0.056 0.000 1.006 23 G CA -0.272 44.861 45.100 0.055 0.000 0.684 23 G HN -0.374 7.875 8.290 0.090 0.095 0.489 24 V N 2.435 122.398 119.914 0.082 0.000 2.637 24 V HA 0.107 4.245 4.120 0.031 0.000 0.296 24 V C 0.860 176.984 176.094 0.050 0.000 1.046 24 V CA -1.217 61.119 62.300 0.059 0.000 1.066 24 V CB -0.146 31.722 31.823 0.075 0.000 0.968 24 V HN -0.358 nan 8.190 nan 0.000 0.483 25 K N 8.034 128.448 120.400 0.023 0.000 2.219 25 K HA 0.182 4.517 4.320 0.026 0.000 0.258 25 K C -0.657 175.959 176.600 0.026 0.000 1.008 25 K CA -0.861 55.438 56.287 0.020 0.000 0.928 25 K CB -0.498 32.006 32.500 0.006 0.000 0.983 25 K HN 0.187 nan 8.250 nan 0.000 0.484 26 P HA -0.023 4.521 4.420 0.028 -0.107 0.245 26 P C -1.181 176.122 177.300 0.006 0.000 1.212 26 P CA 0.084 63.196 63.100 0.020 0.000 0.774 26 P CB 0.366 32.076 31.700 0.018 0.000 0.999 27 G N -1.047 107.755 108.800 0.002 0.000 4.644 27 G HA2 0.122 4.078 3.960 -0.006 0.000 0.307 27 G HA3 0.122 4.079 3.960 -0.005 0.000 0.307 27 G C -0.376 174.518 174.900 -0.011 0.000 1.331 27 G CA -0.273 44.824 45.100 -0.005 0.000 1.059 27 G HN -0.575 7.644 8.290 0.004 0.073 0.590 28 T N 1.907 116.455 114.554 -0.010 0.000 2.906 28 T HA 0.270 4.599 4.350 -0.034 0.000 0.302 28 T C -0.365 174.329 174.700 -0.011 0.000 1.002 28 T CA -0.664 61.419 62.100 -0.028 0.000 0.988 28 T CB 1.028 69.864 68.868 -0.054 0.000 0.972 28 T HN -0.519 nan 8.240 nan 0.000 0.447 29 S N 3.954 119.647 115.700 -0.010 0.000 2.624 29 S HA 0.195 4.705 4.470 0.066 0.000 0.263 29 S C 0.751 175.364 174.600 0.021 0.000 1.287 29 S CA -0.475 57.749 58.200 0.040 0.000 0.990 29 S CB 0.888 64.115 63.200 0.044 0.000 0.950 29 S HN -0.068 nan 8.310 nan 0.000 0.561 30 F N 2.826 122.749 119.950 -0.045 0.000 2.202 30 F HA -0.172 4.130 4.527 -0.375 0.000 0.301 30 F C 0.964 176.602 175.800 -0.270 0.000 1.082 30 F CA 0.484 58.353 58.000 -0.219 0.000 1.313 30 F CB 0.162 39.038 39.000 -0.207 0.000 1.024 30 F HN 0.144 nan 8.300 nan 0.000 0.495 31 D N 0.135 120.571 120.400 0.059 0.000 2.317 31 D HA -0.080 4.564 4.640 0.007 0.000 0.211 31 D C 1.249 177.495 176.300 -0.090 0.000 0.966 31 D CA 0.342 54.343 54.000 0.002 0.000 0.876 31 D CB 0.153 40.986 40.800 0.054 0.000 0.927 31 D HN 0.076 nan 8.370 nan 0.000 0.519 32 D N -0.133 120.200 120.400 -0.111 0.000 2.271 32 D HA -0.046 4.540 4.640 -0.089 0.000 0.206 32 D C 0.982 177.161 176.300 -0.202 0.000 0.967 32 D CA -0.224 53.704 54.000 -0.119 0.000 0.867 32 D CB 0.454 41.205 40.800 -0.081 0.000 0.960 32 D HN 0.071 nan 8.370 nan 0.000 0.509 33 L N 1.483 122.498 121.223 -0.348 0.000 2.517 33 L HA -0.092 3.981 4.340 -0.446 0.000 0.294 33 L C -1.559 175.108 176.870 -0.339 0.000 1.264 33 L CA -0.865 53.668 54.840 -0.512 0.000 0.839 33 L CB -0.000 41.435 42.059 -1.040 0.000 1.098 33 L HN -0.376 nan 8.230 nan 0.000 0.525 34 P HA 0.078 4.432 4.420 -0.110 0.000 0.274 34 P C 0.750 177.994 177.300 -0.094 0.000 1.256 34 P CA -0.752 62.278 63.100 -0.117 0.000 0.795 34 P CB 0.635 32.311 31.700 -0.040 0.000 1.038 35 A N 0.813 123.600 122.820 -0.056 0.000 2.123 35 A HA -0.016 4.265 4.320 -0.064 0.000 0.214 35 A C 1.130 178.708 177.584 -0.009 0.000 1.152 35 A CA 0.980 52.992 52.037 -0.041 0.000 0.728 35 A CB -0.793 18.187 19.000 -0.034 0.000 0.814 35 A HN 0.313 nan 8.150 nan 0.000 0.464 36 D N -1.431 118.973 120.400 0.007 0.000 2.738 36 D HA 0.224 4.861 4.640 -0.004 0.000 0.246 36 D C -0.485 175.837 176.300 0.036 0.000 1.270 36 D CA -0.377 53.628 54.000 0.008 0.000 0.833 36 D CB -0.130 40.669 40.800 -0.002 0.000 1.040 36 D HN 0.463 nan 8.370 nan 0.000 0.487 37 W N 1.935 123.133 121.300 -0.170 0.000 2.375 37 W HA 0.282 4.839 4.660 -0.172 0.000 0.336 37 W C -0.811 175.599 176.519 -0.182 0.000 1.160 37 W CA -0.815 56.402 57.345 -0.214 0.000 1.266 37 W CB 0.770 30.023 29.460 -0.345 0.000 1.195 37 W HN -0.516 nan 8.180 nan 0.000 0.599 38 V N 4.784 124.098 119.914 -0.999 0.000 3.087 38 V HA 0.381 4.152 4.120 -0.581 0.000 0.306 38 V C -0.666 174.706 176.094 -1.203 0.000 1.187 38 V CA -1.274 60.536 62.300 -0.816 0.000 0.999 38 V CB 1.328 32.922 31.823 -0.382 0.000 1.049 38 V HN 0.125 nan 8.190 nan 0.000 0.431 39 C N 6.073 125.007 119.300 -0.609 0.000 2.563 39 C HA 0.126 4.403 4.460 -0.305 0.000 0.411 39 C C 0.426 175.230 174.990 -0.310 0.000 1.386 39 C CA -1.638 57.229 59.018 -0.252 0.000 1.703 39 C CB 0.032 27.859 27.740 0.145 0.000 2.596 39 C HN 0.214 nan 8.230 nan 0.000 0.605 40 P HA -0.027 4.269 4.420 -0.207 0.000 0.245 40 P C 0.026 177.187 177.300 -0.232 0.000 1.212 40 P CA 1.192 64.169 63.100 -0.206 0.000 0.774 40 P CB -0.064 31.574 31.700 -0.104 0.000 0.999 41 V N 0.358 120.134 119.914 -0.230 0.000 2.391 41 V HA -0.197 3.791 4.120 -0.219 0.000 0.237 41 V C 1.636 177.657 176.094 -0.121 0.000 1.046 41 V CA 1.332 63.514 62.300 -0.197 0.000 1.053 41 V CB -0.830 30.886 31.823 -0.178 0.000 0.704 41 V HN 0.026 nan 8.190 nan 0.000 0.475 42 C N -1.518 117.722 119.300 -0.100 0.000 2.877 42 C HA 0.272 4.687 4.460 -0.075 0.000 0.273 42 C C -0.042 174.890 174.990 -0.096 0.000 1.717 42 C CA -0.766 58.204 59.018 -0.081 0.000 1.786 42 C CB 0.565 28.269 27.740 -0.060 0.000 1.687 42 C HN 0.102 nan 8.230 nan 0.000 0.748 43 G N 1.586 110.325 108.800 -0.101 0.000 2.481 43 G HA2 -0.142 3.899 3.960 -0.211 0.000 0.234 43 G HA3 -0.142 3.743 3.960 -0.124 0.000 0.234 43 G C -0.467 174.383 174.900 -0.084 0.000 2.038 43 G CA -0.116 44.905 45.100 -0.133 0.000 0.899 43 G HN -0.067 8.176 8.290 -0.078 0.000 0.543 44 A N 1.016 123.818 122.820 -0.031 0.000 2.322 44 A HA 0.687 5.012 4.320 0.007 0.000 0.327 44 A C -2.621 175.031 177.584 0.113 0.000 1.134 44 A CA -2.215 49.846 52.037 0.040 0.000 0.831 44 A CB 0.961 19.990 19.000 0.049 0.000 1.288 44 A HN -0.008 nan 8.150 nan 0.000 0.472 45 P HA 0.316 4.779 4.420 0.071 0.000 0.274 45 P C 0.683 178.177 177.300 0.324 0.000 1.256 45 P CA -1.049 62.133 63.100 0.137 0.000 0.795 45 P CB 0.807 32.562 31.700 0.090 0.000 1.038 46 K N 0.412 120.955 120.400 0.239 0.000 2.360 46 K HA -0.120 4.506 4.320 0.511 0.000 0.201 46 K C 1.577 178.438 176.600 0.436 0.000 1.046 46 K CA 0.711 57.218 56.287 0.365 0.000 0.945 46 K CB -0.260 32.330 32.500 0.150 0.000 0.750 46 K HN 0.182 nan 8.250 nan 0.000 0.464 47 S N 1.250 117.121 115.700 0.284 0.000 2.469 47 S HA -0.126 4.468 4.470 0.206 0.000 0.238 47 S C 1.554 176.285 174.600 0.219 0.000 0.998 47 S CA 0.865 59.193 58.200 0.214 0.000 0.957 47 S CB 0.115 63.396 63.200 0.136 0.000 0.764 47 S HN 0.109 nan 8.310 nan 0.000 0.514 48 E N -0.378 119.990 120.200 0.281 0.000 2.476 48 E HA 0.089 4.497 4.350 0.097 0.000 0.199 48 E C 0.429 177.084 176.600 0.091 0.000 1.021 48 E CA -0.414 56.069 56.400 0.138 0.000 0.907 48 E CB -0.034 29.689 29.700 0.039 0.000 0.974 48 E HN 0.078 nan 8.360 nan 0.000 0.489 49 F N 1.465 121.556 119.950 0.235 0.000 2.415 49 F HA 0.342 5.037 4.527 0.281 0.000 0.348 49 F C 0.676 176.684 175.800 0.347 0.000 1.119 49 F CA -0.843 57.352 58.000 0.324 0.000 1.069 49 F CB 0.687 39.972 39.000 0.476 0.000 1.124 49 F HN -0.498 nan 8.300 nan 0.000 0.472 50 E N 2.657 123.088 120.200 0.385 0.000 2.390 50 E HA 0.313 4.833 4.350 0.284 0.000 0.249 50 E C 0.506 177.075 176.600 -0.051 0.000 0.981 50 E CA -0.934 55.594 56.400 0.214 0.000 0.860 50 E CB 1.413 31.157 29.700 0.073 0.000 1.278 50 E HN 0.150 nan 8.360 nan 0.000 0.416 51 A N 1.418 124.050 122.820 -0.313 0.000 2.309 51 A HA 0.236 3.844 4.320 -1.186 0.000 0.290 51 A C 1.201 178.602 177.584 -0.305 0.000 1.206 51 A CA -0.530 51.141 52.037 -0.610 0.000 0.850 51 A CB 0.048 18.751 19.000 -0.496 0.000 1.118 51 A HN 0.261 nan 8.150 nan 0.000 0.523 52 A N 0.000 122.649 122.820 -0.285 0.000 2.254 52 A HA 0.000 4.261 4.320 -0.098 0.000 0.244 52 A CA 0.000 51.950 52.037 -0.146 0.000 0.836 52 A CB 0.000 18.930 19.000 -0.116 0.000 0.831 52 A HN 0.000 nan 8.150 nan 0.000 0.486