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 1u7m_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDYLRELYKL EQQAMKLYRE ASEKARNPEK KSVLQKILED EEKHIEWLET DATA SEQUENCE ING 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 4.541 4.480 0.102 0.000 0.227 1 M C 0.000 176.413 176.300 0.188 0.000 1.140 1 M CA 0.000 55.357 55.300 0.094 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 D N 0.559 121.082 120.400 0.206 0.000 2.692 2 D HA -0.262 4.451 4.640 0.120 0.000 0.233 2 D C -0.290 176.123 176.300 0.189 0.000 1.172 2 D CA 1.003 55.096 54.000 0.155 0.000 0.636 2 D CB -0.305 40.549 40.800 0.089 0.000 1.028 2 D HN 0.222 8.698 8.370 0.176 0.000 0.419 3 Y N -4.013 116.305 120.300 0.031 0.000 2.481 3 Y HA 0.108 4.677 4.550 0.031 0.000 0.247 3 Y C -0.561 175.367 175.900 0.047 0.000 1.151 3 Y CA -0.279 57.841 58.100 0.033 0.000 1.238 3 Y CB -0.105 38.370 38.460 0.026 0.000 1.179 3 Y HN -0.406 8.139 8.280 0.442 0.000 0.524 4 L N 1.451 122.498 121.223 -0.293 0.000 2.202 4 L HA 0.240 4.363 4.340 -0.362 0.000 0.205 4 L C 1.351 178.208 176.870 -0.022 0.000 1.083 4 L CA 2.411 57.077 54.840 -0.290 0.000 0.790 4 L CB 0.034 41.873 42.059 -0.367 0.000 0.942 4 L HN -0.430 7.662 8.230 -0.229 0.000 0.452 5 R N -0.815 119.695 120.500 0.018 0.000 2.105 5 R HA -0.336 4.052 4.340 0.081 0.000 0.239 5 R C 2.158 178.495 176.300 0.062 0.000 1.135 5 R CA 3.210 59.339 56.100 0.048 0.000 0.967 5 R CB -1.255 29.050 30.300 0.007 0.000 0.861 5 R HN 0.140 8.404 8.270 -0.011 0.000 0.442 6 E N -0.962 119.273 120.200 0.057 0.000 2.110 6 E HA -0.248 4.137 4.350 0.058 0.000 0.193 6 E C 2.290 178.940 176.600 0.083 0.000 0.988 6 E CA 2.941 59.382 56.400 0.069 0.000 0.804 6 E CB -0.709 29.043 29.700 0.087 0.000 0.745 6 E HN 0.285 8.661 8.360 0.048 0.012 0.458 7 L N -1.009 120.264 121.223 0.083 0.000 1.988 7 L HA -0.310 4.079 4.340 0.083 0.000 0.207 7 L C 1.936 178.886 176.870 0.133 0.000 1.071 7 L CA 2.806 57.696 54.840 0.084 0.000 0.744 7 L CB -0.425 41.656 42.059 0.036 0.000 0.893 7 L HN -0.895 7.274 8.230 0.058 0.096 0.433 8 Y N -0.804 119.493 120.300 -0.005 0.000 2.165 8 Y HA -0.527 4.029 4.550 0.011 0.000 0.286 8 Y C 2.024 177.929 175.900 0.009 0.000 1.155 8 Y CA 2.189 60.290 58.100 0.002 0.000 1.164 8 Y CB -0.424 38.029 38.460 -0.012 0.000 0.978 8 Y HN -0.195 8.219 8.280 0.224 0.000 0.513 9 K N -0.660 119.839 120.400 0.165 0.000 2.025 9 K HA -0.318 4.022 4.320 0.032 0.000 0.207 9 K C 2.252 178.898 176.600 0.077 0.000 1.049 9 K CA 3.485 59.810 56.287 0.064 0.000 0.933 9 K CB -0.213 32.295 32.500 0.013 0.000 0.714 9 K HN -0.099 8.243 8.250 0.153 0.000 0.438 10 L N -1.070 120.203 121.223 0.082 0.000 2.083 10 L HA -0.308 4.216 4.340 0.057 -0.150 0.209 10 L C 2.578 179.504 176.870 0.093 0.000 1.083 10 L CA 2.795 57.679 54.840 0.074 0.000 0.752 10 L CB -0.141 41.958 42.059 0.066 0.000 0.899 10 L HN -0.677 7.605 8.230 0.086 0.000 0.433 11 E N -1.428 118.844 120.200 0.120 0.000 2.097 11 E HA -0.423 4.003 4.350 0.127 0.000 0.196 11 E C 2.920 179.603 176.600 0.137 0.000 1.000 11 E CA 3.519 60.000 56.400 0.134 0.000 0.804 11 E CB -0.377 29.404 29.700 0.136 0.000 0.740 11 E HN -0.063 8.375 8.360 0.129 0.000 0.454 12 Q N -1.537 118.350 119.800 0.145 0.000 2.354 12 Q HA -0.121 4.285 4.340 0.110 0.000 0.203 12 Q C 2.573 178.617 176.000 0.073 0.000 0.933 12 Q CA 2.274 58.143 55.803 0.110 0.000 0.901 12 Q CB 0.363 29.161 28.738 0.100 0.000 1.007 12 Q HN 0.059 8.355 8.270 0.172 0.077 0.495 13 Q N 0.236 120.073 119.800 0.061 0.000 2.224 13 Q HA -0.292 4.062 4.340 0.023 0.000 0.203 13 Q C 2.295 178.315 176.000 0.033 0.000 0.970 13 Q CA 2.938 58.762 55.803 0.035 0.000 0.865 13 Q CB -0.304 28.448 28.738 0.024 0.000 0.922 13 Q HN 0.312 8.624 8.270 0.070 0.000 0.445 14 A N 0.115 122.978 122.820 0.072 0.000 1.854 14 A HA -0.210 4.102 4.320 -0.012 0.000 0.214 14 A C 1.517 179.229 177.584 0.213 0.000 1.192 14 A CA 2.849 54.947 52.037 0.103 0.000 0.611 14 A CB -0.905 18.208 19.000 0.188 0.000 0.832 14 A HN -0.444 7.735 8.150 0.092 0.027 0.442 15 M N -0.336 119.393 119.600 0.216 0.000 2.106 15 M HA -0.569 4.071 4.480 0.266 0.000 0.259 15 M C 1.893 178.274 176.300 0.136 0.000 1.068 15 M CA 4.179 59.592 55.300 0.189 0.000 1.100 15 M CB -0.012 32.641 32.600 0.089 0.000 1.351 15 M HN -0.576 7.813 8.290 0.164 0.000 0.404 16 K N -2.002 118.442 120.400 0.073 0.000 2.155 16 K HA -0.258 4.085 4.320 0.038 0.000 0.203 16 K C 2.552 179.155 176.600 0.006 0.000 1.052 16 K CA 2.908 59.215 56.287 0.034 0.000 0.948 16 K CB -0.224 32.286 32.500 0.016 0.000 0.728 16 K HN 0.092 8.276 8.250 0.067 0.107 0.448 17 L N 0.303 121.506 121.223 -0.033 0.000 2.046 17 L HA -0.409 3.876 4.340 -0.091 0.000 0.208 17 L C 1.948 178.721 176.870 -0.162 0.000 1.077 17 L CA 3.038 57.804 54.840 -0.124 0.000 0.747 17 L CB -0.091 41.843 42.059 -0.207 0.000 0.896 17 L HN -0.472 7.667 8.230 -0.015 0.082 0.432 18 Y N -1.943 118.351 120.300 -0.010 0.000 2.274 18 Y HA -0.446 4.097 4.550 -0.013 0.000 0.290 18 Y C 2.589 178.479 175.900 -0.016 0.000 1.145 18 Y CA 3.825 61.916 58.100 -0.015 0.000 1.203 18 Y CB -0.705 37.742 38.460 -0.022 0.000 0.984 18 Y HN 0.441 8.549 8.280 0.012 0.180 0.533 19 R N -1.396 119.169 120.500 0.109 0.000 2.073 19 R HA -0.400 3.976 4.340 0.060 0.000 0.234 19 R C 2.321 178.638 176.300 0.028 0.000 1.134 19 R CA 3.821 59.955 56.100 0.056 0.000 0.952 19 R CB -0.361 29.960 30.300 0.035 0.000 0.850 19 R HN -0.316 8.018 8.270 0.108 0.000 0.433 20 E N -1.321 118.882 120.200 0.005 0.000 2.072 20 E HA -0.173 4.175 4.350 -0.004 0.000 0.190 20 E C 2.104 178.695 176.600 -0.015 0.000 0.982 20 E CA 2.343 58.737 56.400 -0.010 0.000 0.803 20 E CB 0.058 29.744 29.700 -0.023 0.000 0.755 20 E HN -0.788 7.572 8.360 -0.000 0.000 0.453 21 A N -0.660 122.141 122.820 -0.031 0.000 1.940 21 A HA -0.275 4.025 4.320 -0.034 0.000 0.219 21 A C 1.996 179.589 177.584 0.015 0.000 1.176 21 A CA 3.111 55.131 52.037 -0.029 0.000 0.631 21 A CB -0.940 18.008 19.000 -0.087 0.000 0.814 21 A HN 0.477 8.596 8.150 -0.051 0.000 0.446 22 S N -3.126 112.599 115.700 0.041 0.000 2.399 22 S HA -0.485 4.015 4.470 0.049 0.000 0.231 22 S C 1.384 175.997 174.600 0.022 0.000 1.022 22 S CA 3.192 61.418 58.200 0.043 0.000 0.983 22 S CB -0.293 62.937 63.200 0.051 0.000 0.803 22 S HN -0.242 8.019 8.310 0.053 0.080 0.480 23 E N 0.190 120.397 120.200 0.013 0.000 2.077 23 E HA -0.286 4.068 4.350 0.007 0.000 0.193 23 E C 2.784 179.386 176.600 0.004 0.000 0.989 23 E CA 2.708 59.112 56.400 0.006 0.000 0.800 23 E CB -0.141 29.561 29.700 0.002 0.000 0.746 23 E HN -0.671 7.601 8.360 0.013 0.095 0.452 24 K N -1.265 119.136 120.400 0.002 0.000 2.062 24 K HA -0.186 4.133 4.320 -0.001 0.000 0.205 24 K C 1.759 178.362 176.600 0.004 0.000 1.051 24 K CA 2.279 58.565 56.287 -0.000 0.000 0.941 24 K CB 0.341 32.837 32.500 -0.006 0.000 0.719 24 K HN -0.727 7.524 8.250 0.000 0.000 0.440 25 A N -2.125 120.701 122.820 0.010 0.000 2.281 25 A HA 0.077 4.404 4.320 0.012 0.000 0.231 25 A C -0.673 176.919 177.584 0.014 0.000 1.317 25 A CA -0.317 51.729 52.037 0.015 0.000 0.959 25 A CB -0.979 18.038 19.000 0.028 0.000 0.900 25 A HN 0.201 8.249 8.150 0.011 0.108 0.497 26 R N -3.241 117.265 120.500 0.010 0.000 2.249 26 R HA -0.325 4.020 4.340 0.009 0.000 0.230 26 R C -0.193 176.111 176.300 0.007 0.000 1.121 26 R CA 1.451 57.555 56.100 0.008 0.000 0.997 26 R CB -0.827 29.476 30.300 0.005 0.000 0.867 26 R HN -0.829 7.334 8.270 0.008 0.112 0.465 27 N N 1.057 119.761 118.700 0.007 0.000 2.412 27 N HA 0.066 4.808 4.740 0.005 0.000 0.258 27 N C -0.223 175.291 175.510 0.007 0.000 1.236 27 N CA -1.477 51.577 53.050 0.006 0.000 0.882 27 N CB 0.979 39.470 38.487 0.006 0.000 1.066 27 N HN -0.269 8.054 8.380 0.008 0.061 0.465 28 P HA -0.168 4.254 4.420 0.004 0.000 0.223 28 P C 1.324 178.627 177.300 0.004 0.000 1.151 28 P CA 1.809 64.911 63.100 0.004 0.000 0.787 28 P CB 0.349 32.050 31.700 0.002 0.000 0.788 29 E N -0.201 120.002 120.200 0.005 0.000 2.012 29 E HA -0.338 4.015 4.350 0.005 0.000 0.197 29 E C 2.416 179.021 176.600 0.009 0.000 1.007 29 E CA 3.138 59.541 56.400 0.006 0.000 0.816 29 E CB -0.160 29.544 29.700 0.007 0.000 0.762 29 E HN -0.162 8.440 8.360 0.005 -0.238 0.451 30 K N -1.462 118.947 120.400 0.013 0.000 2.103 30 K HA -0.171 4.162 4.320 0.023 0.000 0.204 30 K C 2.104 178.717 176.600 0.023 0.000 1.052 30 K CA 2.324 58.624 56.287 0.022 0.000 0.945 30 K CB -0.089 32.427 32.500 0.026 0.000 0.722 30 K HN -0.259 7.998 8.250 0.012 0.000 0.443 31 K N -2.046 118.364 120.400 0.017 0.000 2.360 31 K HA -0.219 4.114 4.320 0.022 0.000 0.201 31 K C 0.904 177.506 176.600 0.004 0.000 1.046 31 K CA 2.391 58.686 56.287 0.014 0.000 0.945 31 K CB -0.246 32.260 32.500 0.010 0.000 0.750 31 K HN -0.047 8.212 8.250 0.014 0.000 0.464 32 S N -4.422 111.278 115.700 0.000 0.000 2.554 32 S HA 0.161 4.622 4.470 -0.014 0.000 0.226 32 S C -0.270 174.323 174.600 -0.012 0.000 0.980 32 S CA 0.851 59.046 58.200 -0.008 0.000 0.939 32 S CB 0.583 63.779 63.200 -0.007 0.000 0.832 32 S HN -0.486 7.789 8.310 0.004 0.038 0.486 33 V N 0.762 120.673 119.914 -0.006 0.000 3.013 33 V HA 0.042 4.152 4.120 -0.017 0.000 0.238 33 V C 0.645 176.728 176.094 -0.018 0.000 1.161 33 V CA 1.835 64.130 62.300 -0.007 0.000 1.170 33 V CB 1.214 33.042 31.823 0.009 0.000 0.917 33 V HN -0.061 7.942 8.190 0.004 0.189 0.478 34 L N -1.623 119.605 121.223 0.008 0.000 2.376 34 L HA -0.198 4.118 4.340 -0.041 0.000 0.219 34 L C 1.038 177.841 176.870 -0.111 0.000 1.133 34 L CA 3.138 57.977 54.840 -0.002 0.000 0.816 34 L CB -0.306 41.856 42.059 0.171 0.000 0.933 34 L HN -0.033 8.214 8.230 0.027 0.000 0.449 35 Q N -0.327 119.430 119.800 -0.072 0.000 2.167 35 Q HA -0.354 3.930 4.340 -0.093 0.000 0.202 35 Q C 1.822 177.745 176.000 -0.129 0.000 0.970 35 Q CA 3.288 59.037 55.803 -0.089 0.000 0.855 35 Q CB -0.457 28.251 28.738 -0.051 0.000 0.911 35 Q HN 0.206 8.423 8.270 -0.036 0.031 0.438 36 K N -0.269 120.058 120.400 -0.122 0.000 2.062 36 K HA -0.181 4.070 4.320 -0.115 0.000 0.205 36 K C 2.258 178.743 176.600 -0.192 0.000 1.051 36 K CA 2.178 58.389 56.287 -0.126 0.000 0.941 36 K CB -0.381 32.069 32.500 -0.082 0.000 0.719 36 K HN -0.757 7.435 8.250 -0.096 0.000 0.440 37 I N -0.027 120.389 120.570 -0.257 0.000 2.163 37 I HA -0.487 3.503 4.170 -0.300 0.000 0.243 37 I C 1.969 177.794 176.117 -0.488 0.000 1.085 37 I CA 4.088 65.150 61.300 -0.396 0.000 1.347 37 I CB -0.132 37.528 38.000 -0.565 0.000 1.044 37 I HN -0.796 7.279 8.210 -0.225 0.000 0.408 38 L N -0.953 119.982 121.223 -0.480 0.000 2.013 38 L HA -0.592 3.523 4.340 -0.374 0.000 0.212 38 L C 1.993 178.704 176.870 -0.265 0.000 1.073 38 L CA 3.792 58.427 54.840 -0.342 0.000 0.753 38 L CB -0.424 41.511 42.059 -0.207 0.000 0.890 38 L HN 0.240 8.192 8.230 -0.463 0.000 0.432 39 E N -0.968 119.095 120.200 -0.229 0.000 2.106 39 E HA -0.453 3.784 4.350 -0.187 0.000 0.192 39 E C 2.066 178.496 176.600 -0.284 0.000 0.984 39 E CA 3.148 59.424 56.400 -0.206 0.000 0.806 39 E CB -0.199 29.415 29.700 -0.144 0.000 0.750 39 E HN -0.028 8.205 8.360 -0.211 0.000 0.458 40 D N -0.420 119.783 120.400 -0.329 0.000 2.117 40 D HA -0.270 4.122 4.640 -0.413 0.000 0.197 40 D C 2.545 178.319 176.300 -0.877 0.000 0.987 40 D CA 3.309 57.023 54.000 -0.478 0.000 0.829 40 D CB -0.498 40.094 40.800 -0.346 0.000 0.961 40 D HN -0.091 8.107 8.370 -0.287 0.000 0.460 41 E N -0.826 118.986 120.200 -0.647 0.000 2.107 41 E HA -0.195 3.662 4.350 -0.822 0.000 0.191 41 E C 2.561 178.905 176.600 -0.427 0.000 0.982 41 E CA 2.019 58.082 56.400 -0.562 0.000 0.809 41 E CB -0.385 29.158 29.700 -0.262 0.000 0.756 41 E HN -0.001 7.984 8.360 -0.471 0.092 0.459 42 E N 0.855 120.850 120.200 -0.342 0.000 2.118 42 E HA -0.371 3.864 4.350 -0.191 0.000 0.195 42 E C 2.256 178.632 176.600 -0.373 0.000 0.992 42 E CA 2.995 59.236 56.400 -0.264 0.000 0.804 42 E CB -0.167 29.421 29.700 -0.187 0.000 0.741 42 E HN 0.071 8.236 8.360 -0.325 0.000 0.458 43 K N -0.985 119.095 120.400 -0.533 0.000 2.032 43 K HA -0.340 3.607 4.320 -0.622 0.000 0.209 43 K C 2.594 178.362 176.600 -1.387 0.000 1.048 43 K CA 2.849 58.644 56.287 -0.820 0.000 0.927 43 K CB -0.302 31.780 32.500 -0.695 0.000 0.712 43 K HN -0.364 7.495 8.250 -0.508 0.086 0.441 44 H N -0.140 118.268 119.070 -1.103 0.000 2.353 44 H HA -0.288 3.657 4.556 -1.019 0.000 0.300 44 H C 2.757 177.781 175.328 -0.506 0.000 1.090 44 H CA 2.466 58.026 56.048 -0.814 0.000 1.327 44 H CB 0.207 29.733 29.762 -0.393 0.000 1.383 44 H HN -0.573 7.053 8.280 -0.977 0.068 0.508 45 I N -0.303 120.106 120.570 -0.268 0.000 2.286 45 I HA -0.509 3.494 4.170 -0.278 0.000 0.248 45 I C 1.664 177.684 176.117 -0.161 0.000 1.115 45 I CA 3.389 64.581 61.300 -0.181 0.000 1.392 45 I CB -0.537 37.445 38.000 -0.031 0.000 1.065 45 I HN 0.399 8.437 8.210 -0.286 0.000 0.418 46 E N 0.320 120.395 120.200 -0.208 0.000 2.058 46 E HA -0.359 3.981 4.350 -0.017 0.000 0.194 46 E C 2.816 179.444 176.600 0.046 0.000 0.997 46 E CA 3.895 60.242 56.400 -0.089 0.000 0.801 46 E CB -0.294 29.339 29.700 -0.111 0.000 0.746 46 E HN -0.074 8.093 8.360 -0.321 0.000 0.450 47 W N -1.713 119.556 121.300 -0.052 0.000 2.381 47 W HA -0.150 4.480 4.660 -0.049 0.000 0.301 47 W C 2.708 179.144 176.519 -0.139 0.000 1.205 47 W CA 1.277 58.580 57.345 -0.071 0.000 1.285 47 W CB -0.739 28.689 29.460 -0.054 0.000 1.133 47 W HN -0.482 7.484 8.180 -0.357 0.000 0.521 48 L N -1.299 119.880 121.223 -0.072 0.000 2.042 48 L HA -0.562 3.614 4.340 -0.273 0.000 0.210 48 L C 2.253 178.970 176.870 -0.256 0.000 1.076 48 L CA 3.604 58.202 54.840 -0.403 0.000 0.749 48 L CB -0.466 40.944 42.059 -1.082 0.000 0.893 48 L HN 0.439 8.501 8.230 -0.104 0.106 0.432 49 E N -1.634 118.519 120.200 -0.079 0.000 2.047 49 E HA -0.318 4.173 4.350 0.235 0.000 0.191 49 E C 2.529 179.179 176.600 0.084 0.000 0.987 49 E CA 2.909 59.380 56.400 0.118 0.000 0.799 49 E CB -0.006 29.777 29.700 0.139 0.000 0.752 49 E HN -0.279 8.009 8.360 -0.120 0.000 0.449 50 T N -0.686 113.913 114.554 0.075 0.000 2.849 50 T HA -0.221 4.166 4.350 0.062 0.000 0.270 50 T C 1.096 175.823 174.700 0.045 0.000 1.066 50 T CA 3.598 65.739 62.100 0.069 0.000 1.130 50 T CB 0.146 69.072 68.868 0.096 0.000 0.864 50 T HN -0.034 8.258 8.240 0.086 0.000 0.481 51 I N -2.387 118.202 120.570 0.032 0.000 3.645 51 I HA -0.027 4.149 4.170 0.010 0.000 0.300 51 I C -0.065 176.061 176.117 0.015 0.000 1.260 51 I CA -0.419 60.887 61.300 0.010 0.000 1.365 51 I CB 0.147 38.140 38.000 -0.011 0.000 1.077 51 I HN -0.338 7.770 8.210 0.031 0.121 0.439 52 N N 1.241 119.969 118.700 0.047 0.000 2.479 52 N HA -0.135 4.639 4.740 0.058 0.000 0.257 52 N C -0.902 174.638 175.510 0.051 0.000 1.232 52 N CA 1.304 54.398 53.050 0.075 0.000 0.920 52 N CB 1.185 39.772 38.487 0.165 0.000 1.105 52 N HN -0.599 7.707 8.380 0.055 0.108 0.444 53 G N 0.000 108.823 108.800 0.039 0.000 0.000 53 G HA2 0.000 nan 3.960 nan 0.000 0.000 53 G HA3 0.000 3.975 3.960 0.024 0.000 0.000 53 G CA 0.000 45.117 45.100 0.028 0.000 0.000 53 G HN 0.000 8.312 8.290 0.037 0.000 0.000