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 2h9r_1_A DATA FIRST_RESID 1 DATA SEQUENCE HMGHIQIPPG LTELLQGYTV EVLRQQPPDL VDFAVEYFTR LREARR 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 H HA 0.000 4.595 4.556 0.066 0.000 0.296 1 H C 0.000 175.354 175.328 0.043 0.000 0.993 1 H CA 0.000 56.075 56.048 0.045 0.000 1.023 1 H CB 0.000 29.782 29.762 0.033 0.000 1.292 2 M N 3.598 123.328 119.600 0.216 0.000 2.255 2 M HA 0.266 4.836 4.480 0.150 0.000 0.275 2 M C -0.748 175.606 176.300 0.089 0.000 1.050 2 M CA 0.625 56.008 55.300 0.139 0.000 0.978 2 M CB 1.256 33.901 32.600 0.076 0.000 1.761 2 M HN 0.201 8.578 8.290 0.146 0.000 0.479 3 G N 3.995 112.849 108.800 0.090 0.000 2.797 3 G HA2 -0.215 3.753 3.960 0.012 0.000 0.192 3 G HA3 -0.215 3.722 3.960 -0.039 0.000 0.192 3 G C -1.572 173.320 174.900 -0.014 0.000 1.101 3 G CA 0.108 45.214 45.100 0.010 0.000 0.930 3 G HN 0.272 8.634 8.290 0.120 0.000 0.512 4 H N -1.143 117.966 119.070 0.065 0.000 3.037 4 H HA 0.173 4.755 4.556 0.044 0.000 0.336 4 H C -1.249 174.110 175.328 0.052 0.000 1.323 4 H CA -0.835 55.252 56.048 0.066 0.000 1.159 4 H CB 2.556 32.387 29.762 0.116 0.000 1.882 4 H HN -0.479 7.904 8.280 0.172 0.000 0.535 5 I N 1.633 122.361 120.570 0.263 0.000 2.676 5 I HA 0.220 4.444 4.170 0.089 0.000 0.309 5 I C -0.995 175.155 176.117 0.056 0.000 0.990 5 I CA -0.831 60.538 61.300 0.115 0.000 1.168 5 I CB 1.462 39.519 38.000 0.095 0.000 1.343 5 I HN 0.070 8.518 8.210 0.397 0.000 0.482 6 Q N 4.841 124.655 119.800 0.023 0.000 2.337 6 Q HA 0.191 4.522 4.340 -0.016 0.000 0.260 6 Q C -1.699 174.295 176.000 -0.009 0.000 0.982 6 Q CA -0.300 55.499 55.803 -0.006 0.000 0.734 6 Q CB 1.020 29.746 28.738 -0.021 0.000 1.272 6 Q HN 0.159 8.443 8.270 0.024 0.000 0.461 7 I N 6.326 126.891 120.570 -0.009 0.000 2.306 7 I HA 0.370 4.535 4.170 -0.009 0.000 0.288 7 I C -1.553 174.556 176.117 -0.014 0.000 1.036 7 I CA -3.055 58.240 61.300 -0.009 0.000 1.221 7 I CB 0.074 38.073 38.000 -0.002 0.000 1.385 7 I HN 0.168 8.372 8.210 -0.010 0.000 0.472 8 P HA 0.396 4.804 4.420 -0.020 0.000 0.276 8 P C -1.846 175.445 177.300 -0.015 0.000 1.235 8 P CA -1.380 61.708 63.100 -0.020 0.000 0.772 8 P CB 0.208 31.892 31.700 -0.026 0.000 0.871 9 P HA -0.042 4.376 4.420 -0.003 0.000 0.274 9 P C 0.171 177.467 177.300 -0.006 0.000 1.237 9 P CA -0.360 62.737 63.100 -0.006 0.000 0.793 9 P CB 0.580 32.278 31.700 -0.003 0.000 0.977 10 G N 0.199 108.999 108.800 0.001 0.000 2.380 10 G HA2 -0.265 3.945 3.960 0.011 0.000 0.197 10 G HA3 -0.265 3.691 3.960 -0.006 0.000 0.197 10 G C 0.289 175.193 174.900 0.007 0.000 1.001 10 G CA -0.109 44.993 45.100 0.003 0.000 0.668 10 G HN 0.126 8.420 8.290 0.006 0.000 0.483 11 L N 0.313 121.535 121.223 -0.000 0.000 2.313 11 L HA -0.183 4.151 4.340 -0.010 0.000 0.214 11 L C 0.740 177.627 176.870 0.029 0.000 1.119 11 L CA 2.120 56.961 54.840 0.001 0.000 0.809 11 L CB -0.111 41.940 42.059 -0.013 0.000 0.933 11 L HN -0.017 8.146 8.230 -0.004 0.064 0.449 12 T N 1.056 115.628 114.554 0.031 0.000 2.857 12 T HA -0.240 4.137 4.350 0.046 0.000 0.266 12 T C 2.020 176.757 174.700 0.062 0.000 1.048 12 T CA 4.730 66.856 62.100 0.043 0.000 1.139 12 T CB -0.542 68.346 68.868 0.032 0.000 0.874 12 T HN 0.163 8.383 8.240 0.022 0.033 0.455 13 E N 1.790 122.026 120.200 0.061 0.000 2.060 13 E HA -0.188 4.209 4.350 0.079 0.000 0.189 13 E C 1.878 178.551 176.600 0.122 0.000 0.974 13 E CA 2.946 59.394 56.400 0.080 0.000 0.808 13 E CB -0.385 29.352 29.700 0.062 0.000 0.768 13 E HN -0.032 8.357 8.360 0.047 0.000 0.453 14 L N 0.475 121.768 121.223 0.116 0.000 2.043 14 L HA -0.371 4.098 4.340 0.215 0.000 0.212 14 L C 1.586 178.621 176.870 0.275 0.000 1.075 14 L CA 3.363 58.311 54.840 0.180 0.000 0.752 14 L CB 0.102 42.214 42.059 0.088 0.000 0.891 14 L HN -0.399 7.877 8.230 0.078 0.000 0.432 15 L N -3.813 117.530 121.223 0.200 0.000 2.109 15 L HA -0.395 4.149 4.340 0.339 0.000 0.207 15 L C 2.017 179.032 176.870 0.241 0.000 1.086 15 L CA 2.737 57.725 54.840 0.246 0.000 0.760 15 L CB -0.561 41.588 42.059 0.151 0.000 0.910 15 L HN -0.707 7.597 8.230 0.133 0.006 0.437 16 Q N -0.562 119.340 119.800 0.170 0.000 2.170 16 Q HA -0.320 4.084 4.340 0.107 0.000 0.203 16 Q C 2.847 178.929 176.000 0.138 0.000 0.976 16 Q CA 3.369 59.248 55.803 0.127 0.000 0.858 16 Q CB -0.178 28.617 28.738 0.094 0.000 0.907 16 Q HN -0.508 7.766 8.270 0.147 0.084 0.433 17 G N -1.520 107.398 108.800 0.196 0.000 2.404 17 G HA2 -0.297 3.740 3.960 0.128 0.000 0.215 17 G HA3 -0.297 3.839 3.960 0.294 0.000 0.215 17 G C 0.509 175.481 174.900 0.121 0.000 1.174 17 G CA 1.850 47.068 45.100 0.197 0.000 0.780 17 G HN 0.099 8.509 8.290 0.224 0.015 0.537 18 Y N 2.158 122.485 120.300 0.045 0.000 2.145 18 Y HA -0.341 4.031 4.550 -0.621 -0.195 0.286 18 Y C 2.015 177.887 175.900 -0.047 0.000 1.145 18 Y CA 2.970 60.978 58.100 -0.153 0.000 1.148 18 Y CB 0.134 38.674 38.460 0.134 0.000 0.981 18 Y HN -0.582 7.981 8.280 0.472 0.000 0.507 19 T N 1.546 116.117 114.554 0.028 0.000 2.849 19 T HA -0.413 3.856 4.350 -0.135 0.000 0.270 19 T C 2.173 176.810 174.700 -0.105 0.000 1.066 19 T CA 4.722 66.784 62.100 -0.064 0.000 1.130 19 T CB -0.687 68.205 68.868 0.040 0.000 0.864 19 T HN -0.051 8.311 8.240 0.202 0.000 0.481 20 V N 2.345 122.215 119.914 -0.073 0.000 2.232 20 V HA -0.393 3.692 4.120 -0.059 0.000 0.239 20 V C 1.388 177.407 176.094 -0.124 0.000 1.040 20 V CA 3.884 66.142 62.300 -0.071 0.000 0.996 20 V CB -0.425 31.383 31.823 -0.024 0.000 0.638 20 V HN -0.420 7.607 8.190 -0.030 0.145 0.453 21 E N -0.820 119.297 120.200 -0.138 0.000 2.136 21 E HA -0.517 3.769 4.350 -0.107 0.000 0.202 21 E C 2.272 178.726 176.600 -0.243 0.000 1.019 21 E CA 3.176 59.490 56.400 -0.144 0.000 0.819 21 E CB -0.838 28.794 29.700 -0.113 0.000 0.739 21 E HN -0.593 7.692 8.360 -0.126 0.000 0.458 22 V N 0.218 119.941 119.914 -0.319 0.000 2.255 22 V HA -0.350 3.395 4.120 -0.626 0.000 0.247 22 V C 2.358 178.267 176.094 -0.307 0.000 1.051 22 V CA 4.121 66.163 62.300 -0.431 0.000 1.018 22 V CB -0.792 30.732 31.823 -0.497 0.000 0.641 22 V HN -0.089 7.894 8.190 -0.338 0.005 0.445 23 L N -3.760 117.332 121.223 -0.218 0.000 2.610 23 L HA -0.205 4.045 4.340 -0.150 0.000 0.232 23 L C 0.902 177.691 176.870 -0.135 0.000 1.149 23 L CA 1.887 56.635 54.840 -0.152 0.000 0.872 23 L CB -0.665 41.329 42.059 -0.109 0.000 0.992 23 L HN -0.346 7.757 8.230 -0.211 0.000 0.447 24 R N -0.746 119.663 120.500 -0.151 0.000 2.119 24 R HA -0.028 4.256 4.340 -0.094 0.000 0.202 24 R C 1.558 177.775 176.300 -0.139 0.000 1.114 24 R CA 1.318 57.347 56.100 -0.118 0.000 1.089 24 R CB 0.616 30.860 30.300 -0.093 0.000 1.000 24 R HN -0.314 7.626 8.270 -0.184 0.219 0.487 25 Q N -1.842 117.845 119.800 -0.189 0.000 2.311 25 Q HA -0.078 4.175 4.340 -0.145 0.000 0.203 25 Q C -0.266 175.585 176.000 -0.248 0.000 0.954 25 Q CA 0.329 56.007 55.803 -0.208 0.000 0.885 25 Q CB 0.538 29.122 28.738 -0.257 0.000 0.963 25 Q HN 0.003 8.021 8.270 -0.215 0.123 0.471 26 Q N -2.424 117.201 119.800 -0.292 0.000 2.448 26 Q HA -0.289 3.985 4.340 -0.266 -0.094 0.357 26 Q C -2.339 173.485 176.000 -0.294 0.000 1.443 26 Q CA -0.366 55.280 55.803 -0.261 0.000 0.996 26 Q CB -1.192 27.446 28.738 -0.167 0.000 1.180 26 Q HN -0.502 7.556 8.270 -0.309 0.026 0.338 27 P HA 0.226 4.449 4.420 -0.330 0.000 0.274 27 P C -1.959 175.211 177.300 -0.216 0.000 1.237 27 P CA -1.350 61.505 63.100 -0.408 0.000 0.793 27 P CB 0.177 31.420 31.700 -0.762 0.000 0.977 28 P HA -0.053 4.324 4.420 -0.071 0.000 0.220 28 P C -1.030 176.248 177.300 -0.037 0.000 1.152 28 P CA 0.976 64.035 63.100 -0.068 0.000 0.812 28 P CB 0.587 32.264 31.700 -0.038 0.000 0.792 29 D N -1.540 118.852 120.400 -0.014 0.000 2.736 29 D HA 0.125 4.782 4.640 0.029 0.000 0.243 29 D C -0.658 175.708 176.300 0.111 0.000 1.304 29 D CA -0.327 53.699 54.000 0.043 0.000 0.934 29 D CB 2.084 42.922 40.800 0.063 0.000 1.382 29 D HN -0.231 8.103 8.370 -0.027 0.020 0.571 30 L N 3.416 124.707 121.223 0.114 0.000 2.093 30 L HA -0.192 4.338 4.340 0.317 0.000 0.208 30 L C 0.701 177.766 176.870 0.325 0.000 1.085 30 L CA 3.037 58.024 54.840 0.245 0.000 0.755 30 L CB 0.150 42.308 42.059 0.165 0.000 0.904 30 L HN 0.340 8.610 8.230 0.067 0.000 0.435 31 V N -0.711 119.329 119.914 0.211 0.000 2.214 31 V HA -0.373 3.861 4.120 0.191 0.000 0.245 31 V C 2.062 178.260 176.094 0.174 0.000 1.047 31 V CA 4.103 66.511 62.300 0.179 0.000 0.998 31 V CB -1.129 30.766 31.823 0.120 0.000 0.633 31 V HN -0.119 8.166 8.190 0.158 0.000 0.446 32 D N -1.171 119.321 120.400 0.154 0.000 2.182 32 D HA -0.238 4.463 4.640 0.102 0.000 0.201 32 D C 1.998 178.406 176.300 0.180 0.000 0.986 32 D CA 2.947 57.029 54.000 0.136 0.000 0.847 32 D CB -0.192 40.678 40.800 0.117 0.000 0.942 32 D HN -0.103 8.349 8.370 0.138 0.000 0.467 33 F N 0.703 120.697 119.950 0.072 0.000 2.102 33 F HA -0.365 4.193 4.527 0.051 0.000 0.298 33 F C 0.802 176.664 175.800 0.105 0.000 1.105 33 F CA 2.700 60.746 58.000 0.076 0.000 1.239 33 F CB -0.136 38.897 39.000 0.054 0.000 0.991 33 F HN -0.386 8.040 8.300 0.360 0.090 0.474 34 A N -0.767 122.076 122.820 0.038 0.000 1.986 34 A HA -0.417 3.400 4.320 -0.838 0.000 0.220 34 A C 1.786 179.214 177.584 -0.259 0.000 1.171 34 A CA 3.168 55.025 52.037 -0.301 0.000 0.640 34 A CB -0.676 18.370 19.000 0.078 0.000 0.811 34 A HN 0.753 8.980 8.150 0.326 0.118 0.451 35 V N -2.510 117.374 119.914 -0.050 0.000 2.453 35 V HA -0.415 3.754 4.120 0.080 0.000 0.247 35 V C 2.438 178.494 176.094 -0.063 0.000 1.048 35 V CA 3.436 65.739 62.300 0.006 0.000 1.049 35 V CB -1.043 30.803 31.823 0.039 0.000 0.672 35 V HN -0.523 7.548 8.190 0.012 0.126 0.457 36 E N -1.289 118.849 120.200 -0.103 0.000 2.152 36 E HA -0.283 4.044 4.350 -0.039 0.000 0.192 36 E C 2.642 179.145 176.600 -0.161 0.000 0.983 36 E CA 2.729 59.077 56.400 -0.086 0.000 0.818 36 E CB -0.203 29.491 29.700 -0.011 0.000 0.758 36 E HN -0.517 7.699 8.360 -0.093 0.089 0.467 37 Y N 2.033 121.992 120.300 -0.568 0.000 2.109 37 Y HA -0.362 3.937 4.550 -0.417 0.000 0.281 37 Y C 1.061 176.720 175.900 -0.402 0.000 1.113 37 Y CA 2.986 60.713 58.100 -0.622 0.000 1.098 37 Y CB 0.012 37.811 38.460 -1.102 0.000 0.996 37 Y HN 0.142 8.112 8.280 -0.488 0.017 0.485 38 F N -3.661 116.047 119.950 -0.404 0.000 2.091 38 F HA -0.465 3.708 4.527 -0.589 0.000 0.299 38 F C 2.396 178.022 175.800 -0.289 0.000 1.103 38 F CA 3.260 61.006 58.000 -0.423 0.000 1.228 38 F CB -1.483 37.351 39.000 -0.278 0.000 0.984 38 F HN -0.515 7.088 8.300 -1.162 0.000 0.477 39 T N -0.316 114.230 114.554 -0.012 0.000 2.699 39 T HA -0.390 3.950 4.350 -0.017 0.000 0.268 39 T C 2.324 176.982 174.700 -0.070 0.000 1.036 39 T CA 3.975 66.055 62.100 -0.033 0.000 1.147 39 T CB -0.576 68.278 68.868 -0.023 0.000 0.862 39 T HN -0.475 7.767 8.240 0.002 0.000 0.446 40 R N 0.232 120.665 120.500 -0.111 0.000 2.148 40 R HA -0.197 4.107 4.340 -0.060 0.000 0.223 40 R C 2.112 178.332 176.300 -0.132 0.000 1.088 40 R CA 2.468 58.509 56.100 -0.098 0.000 0.985 40 R CB -0.303 29.948 30.300 -0.082 0.000 0.880 40 R HN -0.472 7.614 8.270 -0.142 0.099 0.451 41 L N 0.257 121.347 121.223 -0.222 0.000 2.127 41 L HA -0.375 3.840 4.340 -0.208 0.000 0.211 41 L C 1.307 178.112 176.870 -0.109 0.000 1.089 41 L CA 3.232 57.946 54.840 -0.210 0.000 0.757 41 L CB -0.291 41.603 42.059 -0.276 0.000 0.899 41 L HN 0.199 8.114 8.230 -0.282 0.146 0.434 42 R N -1.565 118.884 120.500 -0.086 0.000 2.103 42 R HA -0.397 3.909 4.340 -0.056 0.000 0.242 42 R C 1.964 178.237 176.300 -0.046 0.000 1.142 42 R CA 3.169 59.234 56.100 -0.058 0.000 0.960 42 R CB -0.406 29.866 30.300 -0.048 0.000 0.858 42 R HN -0.493 7.702 8.270 -0.091 0.020 0.439 43 E N -2.557 117.617 120.200 -0.044 0.000 2.158 43 E HA -0.222 4.113 4.350 -0.025 0.000 0.191 43 E C 1.138 177.722 176.600 -0.028 0.000 0.982 43 E CA 1.701 58.083 56.400 -0.030 0.000 0.823 43 E CB 0.182 29.867 29.700 -0.025 0.000 0.766 43 E HN -0.511 7.814 8.360 -0.052 0.004 0.468 44 A N -0.051 122.746 122.820 -0.037 0.000 1.827 44 A HA -0.214 4.098 4.320 -0.015 0.000 0.215 44 A C 0.835 178.407 177.584 -0.020 0.000 1.212 44 A CA 1.497 53.519 52.037 -0.026 0.000 0.624 44 A CB -0.018 18.958 19.000 -0.040 0.000 0.853 44 A HN -0.644 7.358 8.150 -0.053 0.116 0.450 45 R N -1.111 119.374 120.500 -0.026 0.000 2.802 45 R HA -0.196 4.137 4.340 -0.011 0.000 0.264 45 R C -0.704 175.587 176.300 -0.016 0.000 0.996 45 R CA 0.260 56.349 56.100 -0.018 0.000 1.123 45 R CB 0.174 30.459 30.300 -0.025 0.000 0.996 45 R HN -0.410 7.838 8.270 -0.037 0.000 0.444 46 R N 0.000 120.493 120.500 -0.012 0.000 2.786 46 R HA 0.000 4.335 4.340 -0.009 0.000 0.208 46 R CA 0.000 56.094 56.100 -0.011 0.000 0.921 46 R CB 0.000 30.291 30.300 -0.014 0.000 0.687 46 R HN 0.000 8.264 8.270 -0.010 0.000 0.535