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 2qdo_1_D DATA FIRST_RESID 11 DATA SEQUENCE DLSFEQEFQM RVMEEQVSAM SLQEARELLL QASRLLMMKD NVIRSLVKRA DATA SEQUENCE AR 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.318 176.300 0.029 0.000 2.045 11 D CA 0.000 54.014 54.000 0.023 0.000 0.868 11 D CB 0.000 40.815 40.800 0.024 0.000 0.688 12 L N 1.978 123.218 121.223 0.029 0.000 2.455 12 L HA 0.245 4.586 4.340 0.002 0.000 0.272 12 L C 1.469 178.373 176.870 0.056 0.000 1.174 12 L CA 0.369 55.230 54.840 0.035 0.000 0.869 12 L CB 0.502 42.575 42.059 0.024 0.000 1.130 12 L HN 0.441 nan 8.230 nan 0.000 0.474 13 S N 3.192 118.932 115.700 0.067 0.000 2.632 13 S HA 0.027 4.498 4.470 0.002 0.000 0.254 13 S C 1.096 175.784 174.600 0.147 0.000 1.291 13 S CA 0.022 58.285 58.200 0.106 0.000 0.974 13 S CB -0.056 63.206 63.200 0.103 0.000 1.016 13 S HN 0.527 nan 8.310 nan 0.000 0.579 14 F N 1.051 121.020 119.950 0.032 0.000 2.206 14 F HA 0.113 4.641 4.527 0.001 0.000 0.298 14 F C 2.154 177.995 175.800 0.069 0.000 1.090 14 F CA 1.429 59.453 58.000 0.040 0.000 1.323 14 F CB -0.367 38.642 39.000 0.014 0.000 1.028 14 F HN 0.580 nan 8.300 nan 0.000 0.492 15 E N 0.397 120.663 120.200 0.111 0.000 2.107 15 E HA -0.178 4.173 4.350 0.002 0.000 0.191 15 E C 2.172 178.813 176.600 0.068 0.000 0.982 15 E CA 1.363 57.786 56.400 0.038 0.000 0.809 15 E CB -0.302 29.457 29.700 0.099 0.000 0.756 15 E HN 0.556 nan 8.360 nan 0.000 0.459 16 Q N 0.142 119.975 119.800 0.054 0.000 2.079 16 Q HA -0.127 4.214 4.340 0.002 0.000 0.200 16 Q C 1.927 177.930 176.000 0.006 0.000 0.974 16 Q CA 0.982 56.808 55.803 0.038 0.000 0.840 16 Q CB 0.015 28.774 28.738 0.034 0.000 0.898 16 Q HN 0.249 nan 8.270 nan 0.000 0.430 17 E N 0.471 120.663 120.200 -0.013 0.000 2.058 17 E HA -0.209 4.142 4.350 0.002 0.000 0.194 17 E C 1.779 178.341 176.600 -0.063 0.000 0.997 17 E CA 0.978 57.354 56.400 -0.040 0.000 0.801 17 E CB -0.350 29.322 29.700 -0.047 0.000 0.746 17 E HN 0.335 nan 8.360 nan 0.000 0.450 18 F N 2.005 121.807 119.950 -0.246 0.000 2.095 18 F HA -0.238 4.290 4.527 0.001 0.000 0.298 18 F C 2.530 178.250 175.800 -0.133 0.000 1.104 18 F CA 1.765 59.624 58.000 -0.235 0.000 1.232 18 F CB -0.118 38.679 39.000 -0.339 0.000 0.987 18 F HN -0.029 nan 8.300 nan 0.000 0.475 19 Q N -0.557 119.170 119.800 -0.123 0.000 2.084 19 Q HA -0.236 4.105 4.340 0.002 0.000 0.202 19 Q C 2.221 178.091 176.000 -0.216 0.000 0.978 19 Q CA 1.760 57.450 55.803 -0.188 0.000 0.844 19 Q CB -0.203 28.524 28.738 -0.020 0.000 0.898 19 Q HN 0.358 nan 8.270 nan 0.000 0.426 20 M N 0.380 119.894 119.600 -0.144 0.000 2.088 20 M HA -0.226 4.255 4.480 0.002 0.000 0.256 20 M C 1.875 178.079 176.300 -0.160 0.000 1.071 20 M CA 1.757 56.987 55.300 -0.117 0.000 1.097 20 M CB -0.755 31.798 32.600 -0.078 0.000 1.315 20 M HN 0.118 nan 8.290 nan 0.000 0.406 21 R N -0.685 119.686 120.500 -0.215 0.000 2.096 21 R HA -0.109 4.232 4.340 0.002 0.000 0.240 21 R C 2.238 178.383 176.300 -0.259 0.000 1.139 21 R CA 1.568 57.535 56.100 -0.223 0.000 0.952 21 R CB -1.763 28.384 30.300 -0.254 0.000 0.854 21 R HN 0.347 nan 8.270 nan 0.000 0.436 22 V N 1.377 121.059 119.914 -0.388 0.000 2.407 22 V HA -0.232 3.889 4.120 0.002 0.000 0.248 22 V C 2.479 178.464 176.094 -0.180 0.000 1.055 22 V CA 1.718 63.830 62.300 -0.313 0.000 1.049 22 V CB -0.453 31.144 31.823 -0.378 0.000 0.662 22 V HN 0.205 nan 8.190 nan 0.000 0.455 23 M N -0.418 119.087 119.600 -0.158 0.000 2.132 23 M HA -0.135 4.346 4.480 0.002 0.000 0.263 23 M C 2.254 178.504 176.300 -0.083 0.000 1.065 23 M CA 1.597 56.837 55.300 -0.100 0.000 1.122 23 M CB -0.319 32.232 32.600 -0.082 0.000 1.365 23 M HN 0.400 nan 8.290 nan 0.000 0.411 24 E N -0.410 119.737 120.200 -0.090 0.000 2.153 24 E HA -0.266 4.085 4.350 0.002 0.000 0.194 24 E C 1.717 178.279 176.600 -0.063 0.000 0.988 24 E CA 1.308 57.667 56.400 -0.068 0.000 0.811 24 E CB -0.432 29.228 29.700 -0.067 0.000 0.746 24 E HN 0.496 nan 8.360 nan 0.000 0.466 25 E N 1.364 121.517 120.200 -0.078 0.000 2.208 25 E HA -0.139 4.213 4.350 0.002 0.000 0.193 25 E C 1.973 178.541 176.600 -0.054 0.000 0.988 25 E CA 1.091 57.451 56.400 -0.066 0.000 0.828 25 E CB 0.101 29.751 29.700 -0.082 0.000 0.763 25 E HN 0.291 nan 8.360 nan 0.000 0.478 26 Q N -0.844 118.921 119.800 -0.058 0.000 2.089 26 Q HA -0.009 4.332 4.340 0.002 0.000 0.195 26 Q C 2.225 178.203 176.000 -0.035 0.000 0.963 26 Q CA 1.169 56.945 55.803 -0.044 0.000 0.834 26 Q CB 0.148 28.858 28.738 -0.046 0.000 0.906 26 Q HN 0.155 nan 8.270 nan 0.000 0.452 27 V N 1.372 121.264 119.914 -0.037 0.000 2.255 27 V HA -0.308 3.813 4.120 0.002 0.000 0.247 27 V C 2.354 178.432 176.094 -0.026 0.000 1.051 27 V CA 2.136 64.418 62.300 -0.030 0.000 1.018 27 V CB -0.915 30.889 31.823 -0.031 0.000 0.641 27 V HN 0.527 nan 8.190 nan 0.000 0.445 28 S N 0.570 116.252 115.700 -0.029 0.000 2.488 28 S HA -0.106 4.365 4.470 0.002 0.000 0.246 28 S C 1.552 176.139 174.600 -0.021 0.000 0.992 28 S CA 1.437 59.622 58.200 -0.025 0.000 0.963 28 S CB -0.331 62.853 63.200 -0.027 0.000 0.754 28 S HN 0.663 nan 8.310 nan 0.000 0.519 29 A N -0.287 122.520 122.820 -0.022 0.000 2.431 29 A HA 0.570 4.891 4.320 0.002 0.000 0.239 29 A C 0.678 178.252 177.584 -0.016 0.000 1.230 29 A CA -0.493 51.533 52.037 -0.018 0.000 0.928 29 A CB -0.133 18.855 19.000 -0.020 0.000 1.006 29 A HN 0.546 nan 8.150 nan 0.000 0.520 30 M N 1.682 121.271 119.600 -0.017 0.000 2.243 30 M HA 0.202 4.683 4.480 0.002 0.000 0.341 30 M C 0.903 177.196 176.300 -0.012 0.000 1.130 30 M CA -0.015 55.276 55.300 -0.015 0.000 1.162 30 M CB 0.925 33.515 32.600 -0.016 0.000 1.497 30 M HN 0.458 nan 8.290 nan 0.000 0.456 31 S N 2.803 118.497 115.700 -0.011 0.000 2.617 31 S HA 0.159 4.630 4.470 0.002 0.000 0.269 31 S C 0.672 175.266 174.600 -0.009 0.000 1.292 31 S CA -0.919 57.276 58.200 -0.009 0.000 1.010 31 S CB 0.949 64.144 63.200 -0.008 0.000 0.944 31 S HN 0.794 nan 8.310 nan 0.000 0.536 32 L N 0.777 121.995 121.223 -0.008 0.000 2.187 32 L HA -0.059 4.282 4.340 0.002 0.000 0.213 32 L C 2.532 179.398 176.870 -0.007 0.000 1.100 32 L CA 2.022 56.858 54.840 -0.007 0.000 0.765 32 L CB -1.143 40.912 42.059 -0.006 0.000 0.904 32 L HN 0.926 nan 8.230 nan 0.000 0.437 33 Q N 0.339 120.135 119.800 -0.007 0.000 1.990 33 Q HA -0.243 4.098 4.340 0.002 0.000 0.200 33 Q C 2.267 178.263 176.000 -0.007 0.000 0.980 33 Q CA 2.322 58.121 55.803 -0.006 0.000 0.832 33 Q CB -0.428 28.306 28.738 -0.005 0.000 0.897 33 Q HN 0.708 nan 8.270 nan 0.000 0.427 34 E N -0.873 119.323 120.200 -0.007 0.000 2.072 34 E HA -0.122 4.229 4.350 0.002 0.000 0.191 34 E C 1.751 178.345 176.600 -0.009 0.000 0.985 34 E CA 0.858 57.253 56.400 -0.008 0.000 0.801 34 E CB -0.190 29.505 29.700 -0.009 0.000 0.750 34 E HN 0.425 nan 8.360 nan 0.000 0.452 35 A N 1.070 123.884 122.820 -0.010 0.000 1.986 35 A HA -0.225 4.097 4.320 0.002 0.000 0.220 35 A C 2.083 179.661 177.584 -0.009 0.000 1.171 35 A CA 1.536 53.566 52.037 -0.011 0.000 0.640 35 A CB -0.386 18.607 19.000 -0.011 0.000 0.811 35 A HN 0.161 nan 8.150 nan 0.000 0.451 36 R N -1.230 119.265 120.500 -0.008 0.000 2.057 36 R HA 0.057 4.398 4.340 0.002 0.000 0.224 36 R C 2.644 178.941 176.300 -0.006 0.000 1.136 36 R CA 1.340 57.436 56.100 -0.007 0.000 0.968 36 R CB -0.550 29.746 30.300 -0.006 0.000 0.863 36 R HN 0.616 nan 8.270 nan 0.000 0.433 37 E N 1.220 121.416 120.200 -0.006 0.000 2.049 37 E HA -0.211 4.141 4.350 0.002 0.000 0.198 37 E C 1.819 178.416 176.600 -0.006 0.000 1.007 37 E CA 1.642 58.038 56.400 -0.005 0.000 0.809 37 E CB -0.808 28.888 29.700 -0.005 0.000 0.749 37 E HN 0.075 nan 8.360 nan 0.000 0.450 38 L N 0.100 121.319 121.223 -0.007 0.000 2.191 38 L HA 0.028 4.369 4.340 0.002 0.000 0.212 38 L C 2.584 179.450 176.870 -0.008 0.000 1.103 38 L CA 1.292 56.127 54.840 -0.008 0.000 0.769 38 L CB -0.424 41.629 42.059 -0.010 0.000 0.908 38 L HN 0.441 nan 8.230 nan 0.000 0.438 39 L N -1.622 119.596 121.223 -0.008 0.000 2.141 39 L HA -0.193 4.148 4.340 0.002 0.000 0.209 39 L C 2.302 179.168 176.870 -0.006 0.000 1.094 39 L CA 1.044 55.879 54.840 -0.008 0.000 0.763 39 L CB 0.002 42.057 42.059 -0.008 0.000 0.908 39 L HN 0.273 nan 8.230 nan 0.000 0.437 40 L N -0.679 120.541 121.223 -0.005 0.000 2.005 40 L HA -0.262 4.079 4.340 0.002 0.000 0.207 40 L C 2.577 179.444 176.870 -0.004 0.000 1.072 40 L CA 1.468 56.305 54.840 -0.004 0.000 0.744 40 L CB -0.578 41.478 42.059 -0.004 0.000 0.895 40 L HN 0.399 nan 8.230 nan 0.000 0.433 41 Q N 0.237 120.034 119.800 -0.004 0.000 2.077 41 Q HA -0.267 4.074 4.340 0.002 0.000 0.206 41 Q C 2.151 178.149 176.000 -0.004 0.000 0.989 41 Q CA 2.266 58.067 55.803 -0.004 0.000 0.853 41 Q CB -0.121 28.615 28.738 -0.004 0.000 0.907 41 Q HN 0.504 nan 8.270 nan 0.000 0.418 42 A N -0.247 122.570 122.820 -0.005 0.000 2.019 42 A HA -0.132 4.190 4.320 0.002 0.000 0.219 42 A C 2.182 179.764 177.584 -0.004 0.000 1.164 42 A CA 1.619 53.653 52.037 -0.005 0.000 0.644 42 A CB -0.406 18.590 19.000 -0.007 0.000 0.805 42 A HN 0.441 nan 8.150 nan 0.000 0.449 43 S N -0.939 114.759 115.700 -0.004 0.000 2.387 43 S HA -0.096 4.375 4.470 0.002 0.000 0.226 43 S C 2.047 176.646 174.600 -0.002 0.000 1.026 43 S CA 1.082 59.281 58.200 -0.003 0.000 0.972 43 S CB -0.269 62.929 63.200 -0.003 0.000 0.814 43 S HN 0.716 nan 8.310 nan 0.000 0.477 44 R N 1.296 121.795 120.500 -0.002 0.000 2.070 44 R HA -0.024 4.317 4.340 0.002 0.000 0.232 44 R C 2.199 178.498 176.300 -0.001 0.000 1.138 44 R CA 1.322 57.421 56.100 -0.001 0.000 0.936 44 R CB -0.575 29.724 30.300 -0.001 0.000 0.839 44 R HN 0.314 nan 8.270 nan 0.000 0.429 45 L N 0.920 122.143 121.223 -0.001 0.000 2.051 45 L HA -0.254 4.087 4.340 0.002 0.000 0.214 45 L C 2.530 179.400 176.870 0.000 0.000 1.076 45 L CA 1.418 56.258 54.840 -0.000 0.000 0.758 45 L CB -0.413 41.645 42.059 -0.001 0.000 0.890 45 L HN 0.365 nan 8.230 nan 0.000 0.433 46 L N -1.369 119.854 121.223 -0.001 0.000 2.131 46 L HA -0.248 4.093 4.340 0.002 0.000 0.210 46 L C 2.587 179.457 176.870 0.000 0.000 1.092 46 L CA 1.247 56.087 54.840 -0.000 0.000 0.759 46 L CB -0.339 41.719 42.059 -0.001 0.000 0.903 46 L HN 0.348 nan 8.230 nan 0.000 0.435 47 M N -1.347 118.254 119.600 0.000 0.000 2.236 47 M HA -0.153 4.328 4.480 0.002 0.000 0.266 47 M C 2.365 178.665 176.300 0.001 0.000 1.070 47 M CA 1.587 56.888 55.300 0.000 0.000 1.137 47 M CB -0.182 32.418 32.600 -0.000 0.000 1.378 47 M HN 0.230 nan 8.290 nan 0.000 0.426 48 M N 0.004 119.604 119.600 0.001 0.000 2.080 48 M HA -0.233 4.248 4.480 0.002 0.000 0.260 48 M C 2.010 178.311 176.300 0.002 0.000 1.068 48 M CA 1.832 57.133 55.300 0.001 0.000 1.109 48 M CB -0.457 32.144 32.600 0.001 0.000 1.342 48 M HN 0.119 nan 8.290 nan 0.000 0.405 49 K N -0.024 120.377 120.400 0.002 0.000 2.147 49 K HA -0.147 4.174 4.320 0.002 0.000 0.205 49 K C 1.493 178.094 176.600 0.003 0.000 1.049 49 K CA 1.060 57.349 56.287 0.003 0.000 0.936 49 K CB -0.166 32.336 32.500 0.003 0.000 0.722 49 K HN 0.275 nan 8.250 nan 0.000 0.446 50 D N 0.649 121.050 120.400 0.002 0.000 2.178 50 D HA -0.095 4.546 4.640 0.002 0.000 0.202 50 D C 1.537 177.839 176.300 0.002 0.000 0.974 50 D CA 0.843 54.844 54.000 0.002 0.000 0.841 50 D CB -0.108 40.693 40.800 0.002 0.000 0.953 50 D HN 0.129 nan 8.370 nan 0.000 0.478 51 N N 0.175 118.876 118.700 0.002 0.000 2.142 51 N HA -0.099 4.642 4.740 0.002 0.000 0.186 51 N C 2.045 177.556 175.510 0.002 0.000 1.023 51 N CA 0.421 53.472 53.050 0.002 0.000 0.852 51 N CB -0.411 38.077 38.487 0.002 0.000 0.998 51 N HN 0.076 nan 8.380 nan 0.000 0.424 52 V N 1.892 121.807 119.914 0.003 0.000 2.343 52 V HA -0.161 3.960 4.120 0.002 0.000 0.247 52 V C 2.281 178.377 176.094 0.003 0.000 1.051 52 V CA 1.024 63.326 62.300 0.003 0.000 1.036 52 V CB -0.318 31.507 31.823 0.004 0.000 0.654 52 V HN 0.231 nan 8.190 nan 0.000 0.451 53 I N -0.004 120.568 120.570 0.003 0.000 2.286 53 I HA -0.206 3.965 4.170 0.002 0.000 0.248 53 I C 2.603 178.722 176.117 0.003 0.000 1.115 53 I CA 1.658 62.961 61.300 0.004 0.000 1.392 53 I CB -1.033 36.969 38.000 0.004 0.000 1.065 53 I HN 0.337 nan 8.210 nan 0.000 0.418 54 R N 0.432 120.933 120.500 0.003 0.000 2.092 54 R HA -0.124 4.217 4.340 0.002 0.000 0.231 54 R C 2.508 178.809 176.300 0.002 0.000 1.119 54 R CA 1.634 57.735 56.100 0.002 0.000 0.970 54 R CB 0.058 30.359 30.300 0.002 0.000 0.864 54 R HN 0.173 nan 8.270 nan 0.000 0.440 55 S N 0.783 116.484 115.700 0.002 0.000 2.363 55 S HA -0.133 4.338 4.470 0.002 0.000 0.218 55 S C 1.713 176.314 174.600 0.003 0.000 1.035 55 S CA 1.258 59.459 58.200 0.002 0.000 1.043 55 S CB -0.298 62.904 63.200 0.002 0.000 0.986 55 S HN 0.179 nan 8.310 nan 0.000 0.423 56 L N 1.421 122.646 121.223 0.003 0.000 2.197 56 L HA -0.078 4.264 4.340 0.002 0.000 0.215 56 L C 2.164 179.036 176.870 0.003 0.000 1.095 56 L CA 1.188 56.030 54.840 0.003 0.000 0.764 56 L CB -1.278 40.783 42.059 0.004 0.000 0.897 56 L HN 0.174 nan 8.230 nan 0.000 0.436 57 V N -1.133 118.783 119.914 0.003 0.000 2.591 57 V HA -0.190 3.932 4.120 0.002 0.000 0.249 57 V C 2.500 178.596 176.094 0.002 0.000 1.053 57 V CA 1.133 63.434 62.300 0.003 0.000 1.068 57 V CB -0.352 31.472 31.823 0.003 0.000 0.689 57 V HN 0.415 nan 8.190 nan 0.000 0.462 58 K N 1.309 121.710 120.400 0.002 0.000 2.209 58 K HA -0.100 4.221 4.320 0.002 0.000 0.204 58 K C 1.591 178.192 176.600 0.002 0.000 1.048 58 K CA 1.187 57.475 56.287 0.002 0.000 0.940 58 K CB -0.180 32.321 32.500 0.002 0.000 0.729 58 K HN 0.432 nan 8.250 nan 0.000 0.451 59 R N 0.656 121.158 120.500 0.002 0.000 4.559 59 R HA 0.242 4.583 4.340 0.002 0.000 0.177 59 R C 0.619 176.920 176.300 0.002 0.000 1.875 59 R CA 0.731 56.832 56.100 0.002 0.000 1.509 59 R CB -1.005 29.297 30.300 0.002 0.000 1.395 59 R HN 0.374 nan 8.270 nan 0.000 0.830 60 A N -0.274 122.547 122.820 0.002 0.000 2.538 60 A HA 0.594 4.916 4.320 0.002 0.000 0.269 60 A C 1.356 178.941 177.584 0.002 0.000 1.231 60 A CA 0.460 52.498 52.037 0.002 0.000 0.948 60 A CB 0.338 19.339 19.000 0.002 0.000 1.110 60 A HN 1.054 nan 8.150 nan 0.000 0.529 61 A N 0.935 123.755 122.820 0.002 0.000 3.048 61 A HA 0.628 4.949 4.320 0.002 0.000 0.264 61 A C 0.477 178.062 177.584 0.001 0.000 1.796 61 A CA 0.019 52.056 52.037 0.001 0.000 1.445 61 A CB -0.525 18.476 19.000 0.001 0.000 1.074 61 A HN 0.526 nan 8.150 nan 0.000 0.621 62 R N 0.000 120.501 120.500 0.001 0.000 2.786 62 R HA 0.000 4.341 4.340 0.002 0.000 0.208 62 R CA 0.000 56.101 56.100 0.001 0.000 0.921 62 R CB 0.000 30.301 30.300 0.001 0.000 0.687 62 R HN 0.000 nan 8.270 nan 0.000 0.535