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 2db7_1_B DATA FIRST_RESID 1 DATA SEQUENCE SGGYFDAHAL AXDYRSLGFR ECLAEVARYL SIIEGLDASD PLRVRLVSHL DATA SEQUENCE NNYASQR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.629 174.600 0.049 0.000 1.055 1 S CA 0.000 58.221 58.200 0.034 0.000 1.107 1 S CB 0.000 63.217 63.200 0.028 0.000 0.593 2 G N 0.268 109.083 108.800 0.024 0.000 2.631 2 G HA2 0.388 4.346 3.960 -0.003 0.000 0.504 2 G HA3 0.388 4.346 3.960 -0.003 0.000 0.504 2 G C 0.429 175.276 174.900 -0.089 0.000 1.306 2 G CA -0.099 45.005 45.100 0.008 0.000 0.897 2 G HN 2.073 nan 8.290 nan 0.000 0.520 3 G N -0.744 107.875 108.800 -0.300 0.000 3.327 3 G HA2 0.502 4.460 3.960 -0.003 0.000 0.240 3 G HA3 0.502 4.460 3.960 -0.003 0.000 0.240 3 G C 0.049 174.501 174.900 -0.746 0.000 1.222 3 G CA 0.530 45.321 45.100 -0.514 0.000 0.871 3 G HN 0.676 nan 8.290 nan 0.000 0.525 4 Y N -1.568 118.764 120.300 0.053 0.000 2.536 4 Y HA 0.497 5.045 4.550 -0.004 0.000 0.347 4 Y C -0.399 175.569 175.900 0.114 0.000 1.000 4 Y CA -1.934 56.211 58.100 0.076 0.000 1.051 4 Y CB 1.456 39.944 38.460 0.046 0.000 1.259 4 Y HN -0.021 nan 8.280 nan 0.000 0.468 5 F N 3.165 123.206 119.950 0.153 0.000 2.506 5 F HA 0.140 4.666 4.527 -0.003 0.000 0.371 5 F C 0.156 175.989 175.800 0.054 0.000 1.078 5 F CA -0.710 57.334 58.000 0.073 0.000 1.195 5 F CB 0.303 39.331 39.000 0.047 0.000 1.099 5 F HN 0.436 nan 8.300 nan 0.000 0.548 6 D N 5.777 125.897 120.400 -0.466 0.000 2.479 6 D HA 0.280 4.918 4.640 -0.003 0.000 0.218 6 D C 0.743 176.492 176.300 -0.918 0.000 1.131 6 D CA 0.155 53.846 54.000 -0.515 0.000 0.916 6 D CB 1.284 41.987 40.800 -0.161 0.000 1.022 6 D HN 0.757 nan 8.370 nan 0.000 0.515 7 A N 4.301 126.391 122.820 -1.217 0.000 2.066 7 A HA -0.162 4.156 4.320 -0.003 0.000 0.218 7 A C 1.644 178.979 177.584 -0.415 0.000 1.157 7 A CA 0.913 52.407 52.037 -0.905 0.000 0.670 7 A CB -0.350 18.277 19.000 -0.622 0.000 0.804 7 A HN 0.621 nan 8.150 nan 0.000 0.453 8 H N -0.146 118.804 119.070 -0.201 0.000 2.326 8 H HA -0.001 4.554 4.556 -0.002 0.000 0.301 8 H C 2.576 177.870 175.328 -0.057 0.000 1.081 8 H CA 1.449 57.441 56.048 -0.093 0.000 1.334 8 H CB -0.758 28.955 29.762 -0.081 0.000 1.385 8 H HN 0.504 nan 8.280 nan 0.000 0.504 9 A N 1.200 124.044 122.820 0.041 0.000 1.933 9 A HA -0.112 4.206 4.320 -0.003 0.000 0.218 9 A C 2.521 180.126 177.584 0.036 0.000 1.175 9 A CA 1.239 53.293 52.037 0.028 0.000 0.628 9 A CB -0.712 18.293 19.000 0.008 0.000 0.814 9 A HN 0.264 nan 8.150 nan 0.000 0.444 10 L N -0.391 120.851 121.223 0.032 0.000 2.093 10 L HA 0.161 4.499 4.340 -0.003 0.000 0.208 10 L C 1.779 178.781 176.870 0.220 0.000 1.085 10 L CA 1.204 56.122 54.840 0.131 0.000 0.755 10 L CB -0.886 41.320 42.059 0.245 0.000 0.904 10 L HN 0.397 nan 8.230 nan 0.000 0.435 14 Y N 1.841 122.174 120.300 0.055 0.000 2.314 14 Y HA 0.017 4.565 4.550 -0.004 0.000 0.293 14 Y C 2.663 178.604 175.900 0.069 0.000 1.129 14 Y CA 1.491 59.627 58.100 0.060 0.000 1.201 14 Y CB 0.273 38.769 38.460 0.059 0.000 0.999 14 Y HN -0.104 nan 8.280 nan 0.000 0.541 15 R N 0.169 120.801 120.500 0.221 0.000 2.073 15 R HA -0.177 4.161 4.340 -0.003 0.000 0.234 15 R C 2.487 178.885 176.300 0.164 0.000 1.134 15 R CA 1.812 58.014 56.100 0.170 0.000 0.952 15 R CB -0.365 30.009 30.300 0.124 0.000 0.850 15 R HN 0.395 nan 8.270 nan 0.000 0.433 16 S N 0.551 116.317 115.700 0.111 0.000 2.383 16 S HA -0.168 4.300 4.470 -0.003 0.000 0.227 16 S C 2.007 176.690 174.600 0.138 0.000 1.026 16 S CA 1.095 59.349 58.200 0.091 0.000 0.981 16 S CB -0.446 62.770 63.200 0.026 0.000 0.818 16 S HN 0.377 nan 8.310 nan 0.000 0.472 17 L N 2.312 123.600 121.223 0.107 0.000 2.056 17 L HA 0.200 4.538 4.340 -0.003 0.000 0.207 17 L C 2.519 179.475 176.870 0.142 0.000 1.078 17 L CA 1.815 56.712 54.840 0.096 0.000 0.749 17 L CB -1.138 40.940 42.059 0.031 0.000 0.901 17 L HN 0.388 nan 8.230 nan 0.000 0.433 18 G N -1.119 107.786 108.800 0.176 0.000 2.422 18 G HA2 -0.348 3.610 3.960 -0.003 0.000 0.218 18 G HA3 -0.348 3.610 3.960 -0.003 0.000 0.218 18 G C 1.554 176.539 174.900 0.142 0.000 1.146 18 G CA 0.880 46.071 45.100 0.152 0.000 0.769 18 G HN 0.470 nan 8.290 nan 0.000 0.547 19 F N 1.367 121.352 119.950 0.059 0.000 2.102 19 F HA -0.006 4.520 4.527 -0.002 0.000 0.298 19 F C 2.903 178.728 175.800 0.042 0.000 1.105 19 F CA 1.516 59.547 58.000 0.051 0.000 1.239 19 F CB 0.039 39.083 39.000 0.073 0.000 0.991 19 F HN -0.010 nan 8.300 nan 0.000 0.474 20 R N 0.158 120.840 120.500 0.304 0.000 2.189 20 R HA -0.110 4.228 4.340 -0.003 0.000 0.223 20 R C 2.012 178.353 176.300 0.068 0.000 1.092 20 R CA 1.405 57.619 56.100 0.190 0.000 0.989 20 R CB -0.348 30.051 30.300 0.166 0.000 0.876 20 R HN 0.446 nan 8.270 nan 0.000 0.457 21 E N -0.047 120.183 120.200 0.051 0.000 2.152 21 E HA -0.197 4.151 4.350 -0.003 0.000 0.192 21 E C 2.120 178.706 176.600 -0.023 0.000 0.983 21 E CA 1.110 57.524 56.400 0.023 0.000 0.818 21 E CB -0.119 29.603 29.700 0.037 0.000 0.758 21 E HN 0.351 nan 8.360 nan 0.000 0.467 22 C N 0.831 120.081 119.300 -0.083 0.000 2.466 22 C HA -0.008 4.450 4.460 -0.003 0.000 0.278 22 C C 2.521 177.425 174.990 -0.143 0.000 1.288 22 C CA 0.177 59.108 59.018 -0.145 0.000 1.722 22 C CB -0.994 26.592 27.740 -0.257 0.000 2.017 22 C HN 0.435 nan 8.230 nan 0.000 0.488 23 L N 1.223 122.353 121.223 -0.154 0.000 2.046 23 L HA -0.041 4.297 4.340 -0.003 0.000 0.208 23 L C 2.884 179.745 176.870 -0.014 0.000 1.077 23 L CA 1.851 56.643 54.840 -0.080 0.000 0.747 23 L CB -0.582 41.477 42.059 0.001 0.000 0.896 23 L HN 0.472 nan 8.230 nan 0.000 0.432 24 A N -0.523 122.298 122.820 0.002 0.000 1.902 24 A HA -0.271 4.047 4.320 -0.003 0.000 0.217 24 A C 2.077 179.674 177.584 0.022 0.000 1.181 24 A CA 1.848 53.897 52.037 0.020 0.000 0.623 24 A CB -0.528 18.488 19.000 0.025 0.000 0.818 24 A HN 0.496 nan 8.150 nan 0.000 0.443 25 E N -0.149 120.056 120.200 0.008 0.000 2.150 25 E HA -0.079 4.269 4.350 -0.003 0.000 0.193 25 E C 1.812 178.443 176.600 0.052 0.000 0.985 25 E CA 1.227 57.642 56.400 0.025 0.000 0.814 25 E CB -0.371 29.326 29.700 -0.005 0.000 0.752 25 E HN 0.246 nan 8.360 nan 0.000 0.466 26 V N 0.632 120.555 119.914 0.015 0.000 2.295 26 V HA -0.263 3.855 4.120 -0.003 0.000 0.246 26 V C 2.333 178.482 176.094 0.092 0.000 1.049 26 V CA 1.870 64.192 62.300 0.038 0.000 1.024 26 V CB -0.913 30.903 31.823 -0.012 0.000 0.648 26 V HN 0.436 nan 8.190 nan 0.000 0.447 27 A N -0.357 122.499 122.820 0.059 0.000 1.902 27 A HA -0.244 4.074 4.320 -0.003 0.000 0.217 27 A C 2.412 180.031 177.584 0.058 0.000 1.181 27 A CA 2.016 54.087 52.037 0.055 0.000 0.623 27 A CB -0.555 18.470 19.000 0.041 0.000 0.818 27 A HN 0.458 nan 8.150 nan 0.000 0.443 28 R N -2.120 118.418 120.500 0.063 0.000 2.075 28 R HA -0.166 4.172 4.340 -0.003 0.000 0.232 28 R C 2.102 178.440 176.300 0.063 0.000 1.126 28 R CA 1.793 57.925 56.100 0.053 0.000 0.963 28 R CB -0.466 29.866 30.300 0.053 0.000 0.858 28 R HN 0.641 nan 8.270 nan 0.000 0.435 29 Y N 1.206 121.501 120.300 -0.009 0.000 2.145 29 Y HA -0.211 4.337 4.550 -0.003 0.000 0.286 29 Y C 1.892 177.787 175.900 -0.008 0.000 1.145 29 Y CA 1.723 59.817 58.100 -0.010 0.000 1.148 29 Y CB -0.293 38.158 38.460 -0.015 0.000 0.981 29 Y HN 0.023 nan 8.280 nan 0.000 0.507 30 L N -0.926 120.337 121.223 0.067 0.000 2.046 30 L HA -0.242 4.096 4.340 -0.003 0.000 0.208 30 L C 2.823 179.638 176.870 -0.091 0.000 1.077 30 L CA 1.666 56.496 54.840 -0.017 0.000 0.747 30 L CB -0.901 41.198 42.059 0.066 0.000 0.896 30 L HN 0.272 nan 8.230 nan 0.000 0.432 31 S N 0.125 115.793 115.700 -0.054 0.000 2.338 31 S HA -0.126 4.342 4.470 -0.003 0.000 0.218 31 S C 1.958 176.505 174.600 -0.089 0.000 1.032 31 S CA 1.018 59.186 58.200 -0.053 0.000 0.999 31 S CB -0.007 63.179 63.200 -0.023 0.000 0.905 31 S HN 0.191 nan 8.310 nan 0.000 0.439 32 I N 1.951 122.458 120.570 -0.104 0.000 2.193 32 I HA -0.049 4.119 4.170 -0.003 0.000 0.240 32 I C 2.337 178.345 176.117 -0.182 0.000 1.084 32 I CA 1.051 62.283 61.300 -0.113 0.000 1.365 32 I CB -1.368 36.586 38.000 -0.076 0.000 1.064 32 I HN 0.337 nan 8.210 nan 0.000 0.410 33 I N 0.658 121.022 120.570 -0.342 0.000 2.235 33 I HA -0.136 4.032 4.170 -0.003 0.000 0.241 33 I C 2.352 178.244 176.117 -0.376 0.000 1.085 33 I CA 1.230 62.264 61.300 -0.442 0.000 1.378 33 I CB -1.218 36.251 38.000 -0.885 0.000 1.076 33 I HN 0.226 nan 8.210 nan 0.000 0.415 34 E N 0.616 120.558 120.200 -0.431 0.000 2.371 34 E HA 0.041 4.389 4.350 -0.003 0.000 0.194 34 E C 1.442 177.966 176.600 -0.126 0.000 1.012 34 E CA 0.748 57.015 56.400 -0.222 0.000 0.860 34 E CB -0.113 29.494 29.700 -0.155 0.000 0.811 34 E HN 0.550 nan 8.360 nan 0.000 0.502 35 G N 1.614 110.338 108.800 -0.126 0.000 2.198 35 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.257 35 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.257 35 G C 0.042 174.912 174.900 -0.051 0.000 1.042 35 G CA 0.233 45.287 45.100 -0.076 0.000 0.791 35 G HN 0.194 nan 8.290 nan 0.000 0.502 36 L N 1.633 122.827 121.223 -0.048 0.000 2.255 36 L HA 0.401 4.739 4.340 -0.003 0.000 0.289 36 L C 0.705 177.565 176.870 -0.017 0.000 1.046 36 L CA -0.963 53.862 54.840 -0.024 0.000 0.816 36 L CB 0.632 42.683 42.059 -0.014 0.000 1.197 36 L HN 0.402 nan 8.230 nan 0.000 0.427 37 D N 2.375 122.768 120.400 -0.012 0.000 2.352 37 D HA 0.086 4.724 4.640 -0.003 0.000 0.238 37 D C 1.211 177.511 176.300 0.001 0.000 1.286 37 D CA -0.041 53.954 54.000 -0.007 0.000 0.923 37 D CB 0.928 41.725 40.800 -0.005 0.000 1.146 37 D HN 0.479 nan 8.370 nan 0.000 0.471 38 A N 0.143 122.965 122.820 0.003 0.000 2.076 38 A HA -0.127 4.191 4.320 -0.003 0.000 0.220 38 A C 1.825 179.416 177.584 0.011 0.000 1.160 38 A CA 1.806 53.849 52.037 0.009 0.000 0.653 38 A CB -0.898 18.108 19.000 0.009 0.000 0.801 38 A HN 0.620 nan 8.150 nan 0.000 0.455 39 S N -0.915 114.790 115.700 0.009 0.000 2.572 39 S HA 0.200 4.668 4.470 -0.003 0.000 0.228 39 S C -0.012 174.594 174.600 0.009 0.000 0.963 39 S CA 0.041 58.247 58.200 0.010 0.000 0.939 39 S CB -0.465 62.740 63.200 0.008 0.000 0.804 39 S HN 0.455 nan 8.310 nan 0.000 0.480 40 D N 2.662 123.068 120.400 0.009 0.000 2.390 40 D HA 0.268 4.906 4.640 -0.003 0.000 0.249 40 D C -1.464 174.844 176.300 0.012 0.000 1.144 40 D CA -1.730 52.275 54.000 0.008 0.000 0.880 40 D CB 1.102 41.905 40.800 0.005 0.000 1.182 40 D HN -0.039 nan 8.370 nan 0.000 0.451 41 P HA -0.205 nan 4.420 nan 0.000 0.214 41 P C 1.382 178.692 177.300 0.016 0.000 1.169 41 P CA 0.633 63.741 63.100 0.013 0.000 0.908 41 P CB 0.058 31.764 31.700 0.010 0.000 0.791 42 L N -0.191 121.040 121.223 0.013 0.000 1.994 42 L HA -0.141 4.196 4.340 -0.003 0.000 0.208 42 L C 2.535 179.419 176.870 0.023 0.000 1.071 42 L CA 1.889 56.738 54.840 0.015 0.000 0.745 42 L CB -1.192 40.875 42.059 0.013 0.000 0.892 42 L HN -0.208 nan 8.230 nan 0.000 0.431 43 R N -1.041 119.474 120.500 0.025 0.000 2.091 43 R HA -0.142 4.196 4.340 -0.003 0.000 0.238 43 R C 2.042 178.364 176.300 0.037 0.000 1.136 43 R CA 1.995 58.114 56.100 0.032 0.000 0.959 43 R CB -0.409 29.907 30.300 0.026 0.000 0.856 43 R HN 0.353 nan 8.270 nan 0.000 0.437 44 V N 1.257 121.191 119.914 0.032 0.000 2.295 44 V HA -0.232 3.886 4.120 -0.003 0.000 0.246 44 V C 2.513 178.637 176.094 0.050 0.000 1.049 44 V CA 2.079 64.402 62.300 0.038 0.000 1.024 44 V CB -0.528 31.313 31.823 0.030 0.000 0.648 44 V HN 0.410 nan 8.190 nan 0.000 0.447 45 R N -0.646 119.881 120.500 0.045 0.000 2.066 45 R HA -0.131 4.207 4.340 -0.003 0.000 0.232 45 R C 2.243 178.594 176.300 0.084 0.000 1.131 45 R CA 1.519 57.653 56.100 0.056 0.000 0.955 45 R CB -0.599 29.720 30.300 0.031 0.000 0.851 45 R HN 0.371 nan 8.270 nan 0.000 0.432 46 L N 0.830 122.091 121.223 0.063 0.000 2.027 46 L HA -0.119 4.219 4.340 -0.003 0.000 0.206 46 L C 2.118 179.057 176.870 0.116 0.000 1.074 46 L CA 1.574 56.462 54.840 0.079 0.000 0.745 46 L CB -0.385 41.698 42.059 0.041 0.000 0.898 46 L HN -0.106 nan 8.230 nan 0.000 0.433 47 V N -0.091 119.875 119.914 0.085 0.000 2.343 47 V HA -0.260 3.858 4.120 -0.003 0.000 0.247 47 V C 2.775 178.930 176.094 0.101 0.000 1.051 47 V CA 1.767 64.116 62.300 0.082 0.000 1.036 47 V CB -1.097 30.763 31.823 0.061 0.000 0.654 47 V HN 0.742 nan 8.190 nan 0.000 0.451 48 S N -0.062 115.698 115.700 0.101 0.000 2.383 48 S HA -0.306 4.162 4.470 -0.003 0.000 0.227 48 S C 1.958 176.635 174.600 0.128 0.000 1.026 48 S CA 1.811 60.070 58.200 0.098 0.000 0.981 48 S CB -0.726 62.524 63.200 0.083 0.000 0.818 48 S HN 0.786 nan 8.310 nan 0.000 0.472 49 H N 1.796 120.912 119.070 0.077 0.000 2.321 49 H HA 0.127 4.680 4.556 -0.004 0.000 0.300 49 H C 1.871 177.295 175.328 0.160 0.000 1.087 49 H CA 1.919 58.028 56.048 0.101 0.000 1.319 49 H CB -0.470 29.337 29.762 0.075 0.000 1.379 49 H HN 0.354 nan 8.280 nan 0.000 0.501 50 L N -0.164 121.138 121.223 0.131 0.000 2.093 50 L HA -0.144 4.194 4.340 -0.003 0.000 0.208 50 L C 2.380 179.394 176.870 0.240 0.000 1.085 50 L CA 1.447 56.390 54.840 0.170 0.000 0.755 50 L CB -0.479 41.664 42.059 0.139 0.000 0.904 50 L HN 0.364 nan 8.230 nan 0.000 0.435 51 N N 0.361 119.153 118.700 0.153 0.000 2.166 51 N HA -0.232 4.506 4.740 -0.003 0.000 0.186 51 N C 1.696 177.252 175.510 0.077 0.000 1.019 51 N CA 1.244 54.371 53.050 0.128 0.000 0.856 51 N CB -0.147 38.392 38.487 0.088 0.000 0.993 51 N HN 0.233 nan 8.380 nan 0.000 0.426 52 N N -0.675 118.050 118.700 0.041 0.000 2.216 52 N HA -0.199 4.539 4.740 -0.003 0.000 0.183 52 N C 1.697 177.182 175.510 -0.042 0.000 1.017 52 N CA 0.755 53.801 53.050 -0.007 0.000 0.861 52 N CB -0.326 38.153 38.487 -0.012 0.000 0.986 52 N HN 0.382 nan 8.380 nan 0.000 0.428 53 Y N 1.487 121.679 120.300 -0.181 0.000 2.181 53 Y HA -0.144 4.404 4.550 -0.002 0.000 0.288 53 Y C 2.474 178.213 175.900 -0.269 0.000 1.146 53 Y CA 2.099 60.074 58.100 -0.209 0.000 1.164 53 Y CB -0.441 37.922 38.460 -0.162 0.000 0.982 53 Y HN 0.174 nan 8.280 nan 0.000 0.515 54 A N -0.274 122.508 122.820 -0.064 0.000 1.877 54 A HA -0.225 4.092 4.320 -0.003 0.000 0.216 54 A C 2.443 179.897 177.584 -0.217 0.000 1.186 54 A CA 2.341 54.198 52.037 -0.301 0.000 0.620 54 A CB -1.432 17.536 19.000 -0.053 0.000 0.822 54 A HN 0.595 nan 8.150 nan 0.000 0.443 55 S N -0.829 114.801 115.700 -0.116 0.000 2.399 55 S HA -0.251 4.217 4.470 -0.003 0.000 0.231 55 S C 1.994 176.512 174.600 -0.137 0.000 1.022 55 S CA 1.601 59.742 58.200 -0.098 0.000 0.983 55 S CB -0.433 62.734 63.200 -0.054 0.000 0.803 55 S HN 0.501 nan 8.310 nan 0.000 0.480 56 Q N 2.235 121.924 119.800 -0.186 0.000 2.096 56 Q HA 0.005 4.343 4.340 -0.003 0.000 0.204 56 Q C 1.362 177.220 176.000 -0.236 0.000 0.982 56 Q CA 1.220 56.895 55.803 -0.213 0.000 0.850 56 Q CB -0.377 28.189 28.738 -0.286 0.000 0.901 56 Q HN 0.731 nan 8.270 nan 0.000 0.422 57 R N 0.000 120.318 120.500 -0.304 0.000 2.786 57 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 57 R CA 0.000 55.942 56.100 -0.263 0.000 0.921 57 R CB 0.000 30.109 30.300 -0.318 0.000 0.687 57 R HN 0.000 nan 8.270 nan 0.000 0.535