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 1ywo_1_A DATA FIRST_RESID 5 DATA SEQUENCE SAVKALFDYK AQREDELTFT KSAIIQNVEK QDGGWWRGDY GGKKQLWFPS DATA SEQUENCE NYVEE 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.609 174.600 0.015 0.000 1.055 5 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 5 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 6 A N 2.255 125.084 122.820 0.016 0.000 2.320 6 A HA 0.931 5.254 4.320 0.005 0.000 0.334 6 A C -0.134 177.470 177.584 0.033 0.000 1.147 6 A CA -0.216 51.833 52.037 0.019 0.000 0.820 6 A CB 1.628 20.632 19.000 0.006 0.000 1.218 6 A HN 1.512 nan 8.150 nan 0.000 0.482 7 V N -1.033 118.890 119.914 0.016 0.000 3.141 7 V HA 0.819 4.942 4.120 0.005 0.000 0.312 7 V C -0.652 175.393 176.094 -0.081 0.000 1.157 7 V CA -0.968 61.346 62.300 0.023 0.000 1.041 7 V CB 1.782 33.692 31.823 0.145 0.000 1.071 7 V HN 0.998 nan 8.190 nan 0.000 0.441 8 K N 1.564 121.922 120.400 -0.070 0.000 2.345 8 K HA 0.827 5.150 4.320 0.005 0.000 0.255 8 K C -0.242 176.275 176.600 -0.138 0.000 0.934 8 K CA -0.315 55.902 56.287 -0.117 0.000 0.801 8 K CB 1.919 34.383 32.500 -0.061 0.000 1.137 8 K HN 1.348 nan 8.250 nan 0.000 0.424 9 A N 4.566 127.255 122.820 -0.217 0.000 2.440 9 A HA 0.232 4.554 4.320 0.005 0.000 0.251 9 A C 0.660 178.234 177.584 -0.017 0.000 1.089 9 A CA -0.274 51.693 52.037 -0.116 0.000 0.779 9 A CB 0.079 19.010 19.000 -0.115 0.000 1.022 9 A HN 0.921 nan 8.150 nan 0.000 0.492 10 L N 0.918 122.167 121.223 0.044 0.000 2.416 10 L HA 0.253 4.596 4.340 0.005 0.000 0.216 10 L C -0.540 176.042 176.870 -0.480 0.000 1.098 10 L CA 0.608 55.344 54.840 -0.173 0.000 0.840 10 L CB -0.147 41.860 42.059 -0.087 0.000 0.981 10 L HN 0.687 nan 8.230 nan 0.000 0.462 11 F N -1.810 118.174 119.950 0.057 0.000 2.645 11 F HA 0.294 4.823 4.527 0.004 0.000 0.310 11 F C -0.421 175.547 175.800 0.280 0.000 1.102 11 F CA -1.450 56.593 58.000 0.072 0.000 0.952 11 F CB 1.001 39.912 39.000 -0.149 0.000 1.326 11 F HN -0.292 nan 8.300 nan 0.000 0.456 12 D N 0.984 121.614 120.400 0.384 0.000 2.455 12 D HA 0.080 4.723 4.640 0.005 0.000 0.241 12 D C -1.181 175.260 176.300 0.235 0.000 1.138 12 D CA 0.732 54.880 54.000 0.246 0.000 0.877 12 D CB 0.448 41.323 40.800 0.124 0.000 1.187 12 D HN 0.404 nan 8.370 nan 0.000 0.451 13 Y N 1.309 121.402 120.300 -0.345 0.000 2.391 13 Y HA 0.366 4.919 4.550 0.005 0.000 0.341 13 Y C -0.828 174.757 175.900 -0.526 0.000 0.965 13 Y CA -1.212 56.523 58.100 -0.607 0.000 1.067 13 Y CB 1.509 39.257 38.460 -1.186 0.000 1.199 13 Y HN 0.067 nan 8.280 nan 0.000 0.450 14 K N 4.691 124.364 120.400 -1.212 0.000 2.274 14 K HA 0.763 5.086 4.320 0.005 0.000 0.262 14 K C -1.039 175.041 176.600 -0.866 0.000 0.961 14 K CA -0.416 55.425 56.287 -0.743 0.000 0.833 14 K CB 1.267 33.517 32.500 -0.418 0.000 1.102 14 K HN 0.747 nan 8.250 nan 0.000 0.436 15 A N 4.040 126.665 122.820 -0.326 0.000 2.546 15 A HA 0.031 4.354 4.320 0.005 0.000 0.243 15 A C 0.366 177.913 177.584 -0.062 0.000 1.063 15 A CA 0.412 52.437 52.037 -0.020 0.000 0.757 15 A CB 0.030 19.089 19.000 0.099 0.000 0.991 15 A HN 0.925 nan 8.150 nan 0.000 0.503 16 Q N 0.549 120.370 119.800 0.035 0.000 2.378 16 Q HA 0.089 4.432 4.340 0.005 0.000 0.216 16 Q C 0.058 176.080 176.000 0.035 0.000 0.892 16 Q CA 0.366 56.179 55.803 0.017 0.000 0.931 16 Q CB 0.452 29.210 28.738 0.034 0.000 1.086 16 Q HN 0.692 nan 8.270 nan 0.000 0.528 17 R N -0.350 120.192 120.500 0.070 0.000 2.867 17 R HA 0.151 4.494 4.340 0.005 0.000 0.268 17 R C 0.290 176.640 176.300 0.084 0.000 1.014 17 R CA -0.403 55.729 56.100 0.052 0.000 0.946 17 R CB 0.793 31.106 30.300 0.021 0.000 1.208 17 R HN -0.048 nan 8.270 nan 0.000 0.477 18 E N 0.837 121.077 120.200 0.068 0.000 2.160 18 E HA -0.196 4.157 4.350 0.005 0.000 0.195 18 E C 0.308 176.972 176.600 0.106 0.000 0.991 18 E CA 1.877 58.321 56.400 0.074 0.000 0.810 18 E CB 0.131 29.863 29.700 0.053 0.000 0.742 18 E HN 0.544 nan 8.360 nan 0.000 0.466 19 D N -0.244 120.237 120.400 0.136 0.000 2.460 19 D HA 0.050 4.693 4.640 0.005 0.000 0.229 19 D C -0.428 176.037 176.300 0.276 0.000 1.170 19 D CA -0.035 54.074 54.000 0.181 0.000 0.827 19 D CB -0.204 40.724 40.800 0.213 0.000 0.973 19 D HN 0.169 nan 8.370 nan 0.000 0.496 20 E N -0.087 120.283 120.200 0.283 0.000 2.277 20 E HA 0.458 4.811 4.350 0.005 0.000 0.266 20 E C -0.163 176.662 176.600 0.374 0.000 0.901 20 E CA -1.025 55.620 56.400 0.408 0.000 0.782 20 E CB 2.408 32.394 29.700 0.477 0.000 1.228 20 E HN 0.053 nan 8.360 nan 0.000 0.424 21 L N 0.891 122.394 121.223 0.467 0.000 2.466 21 L HA 0.304 4.646 4.340 0.005 0.000 0.257 21 L C 0.214 177.297 176.870 0.356 0.000 1.189 21 L CA 0.082 55.187 54.840 0.443 0.000 0.813 21 L CB 0.629 43.034 42.059 0.577 0.000 1.118 21 L HN 0.474 nan 8.230 nan 0.000 0.471 22 T N 1.819 116.542 114.554 0.281 0.000 2.841 22 T HA 0.681 5.033 4.350 0.005 0.000 0.285 22 T C -0.869 173.924 174.700 0.155 0.000 0.991 22 T CA -0.340 61.800 62.100 0.066 0.000 0.966 22 T CB 0.995 69.900 68.868 0.061 0.000 0.962 22 T HN 0.386 nan 8.240 nan 0.000 0.438 23 F N -0.683 119.288 119.950 0.035 0.000 2.686 23 F HA 0.796 5.326 4.527 0.004 0.000 0.311 23 F C -0.117 175.645 175.800 -0.063 0.000 1.128 23 F CA -1.354 56.527 58.000 -0.199 0.000 0.946 23 F CB 0.649 39.183 39.000 -0.776 0.000 1.336 23 F HN 0.479 nan 8.300 nan 0.000 0.457 24 T N -1.551 113.125 114.554 0.203 0.000 2.943 24 T HA 0.379 4.732 4.350 0.005 0.000 0.284 24 T C -0.454 174.363 174.700 0.194 0.000 1.015 24 T CA -1.066 61.137 62.100 0.171 0.000 1.042 24 T CB 1.694 70.642 68.868 0.132 0.000 1.055 24 T HN 0.974 nan 8.240 nan 0.000 0.500 25 K N 0.790 121.282 120.400 0.153 0.000 2.561 25 K HA 0.022 4.345 4.320 0.005 0.000 0.280 25 K C 0.371 176.986 176.600 0.024 0.000 0.975 25 K CA 0.935 57.270 56.287 0.079 0.000 1.024 25 K CB -0.315 32.185 32.500 -0.000 0.000 0.883 25 K HN 0.852 nan 8.250 nan 0.000 0.496 26 S N -0.365 115.323 115.700 -0.021 0.000 2.596 26 S HA -0.206 4.267 4.470 0.005 0.000 0.260 26 S C -0.000 174.574 174.600 -0.044 0.000 1.282 26 S CA 0.821 58.999 58.200 -0.036 0.000 1.357 26 S CB -1.565 61.625 63.200 -0.017 0.000 1.674 26 S HN 0.975 nan 8.310 nan 0.000 0.641 27 A N 1.960 124.735 122.820 -0.075 0.000 2.531 27 A HA 0.452 4.774 4.320 0.005 0.000 0.236 27 A C 0.427 177.902 177.584 -0.182 0.000 1.062 27 A CA 0.373 52.336 52.037 -0.125 0.000 0.760 27 A CB 0.026 18.770 19.000 -0.426 0.000 0.995 27 A HN 0.400 nan 8.150 nan 0.000 0.501 28 I N 3.178 123.730 120.570 -0.031 0.000 2.304 28 I HA 0.264 4.437 4.170 0.005 0.000 0.291 28 I C -0.016 176.090 176.117 -0.018 0.000 1.018 28 I CA -0.238 61.034 61.300 -0.047 0.000 1.260 28 I CB 0.384 38.391 38.000 0.011 0.000 1.390 28 I HN 0.419 nan 8.210 nan 0.000 0.475 29 I N 6.543 127.006 120.570 -0.178 0.000 2.359 29 I HA 0.268 4.441 4.170 0.005 0.000 0.294 29 I C 0.418 176.505 176.117 -0.050 0.000 0.987 29 I CA -0.330 60.869 61.300 -0.169 0.000 1.225 29 I CB 1.057 38.715 38.000 -0.570 0.000 1.366 29 I HN 0.512 nan 8.210 nan 0.000 0.466 30 Q N 4.367 124.180 119.800 0.022 0.000 2.241 30 Q HA 0.409 4.752 4.340 0.005 0.000 0.262 30 Q C -0.232 175.799 176.000 0.051 0.000 1.014 30 Q CA -0.890 54.932 55.803 0.032 0.000 0.885 30 Q CB 1.166 29.921 28.738 0.029 0.000 1.311 30 Q HN 0.512 nan 8.270 nan 0.000 0.461 31 N N -0.551 118.171 118.700 0.037 0.000 2.727 31 N HA -0.155 4.588 4.740 0.005 0.000 0.249 31 N C -1.114 174.428 175.510 0.052 0.000 1.048 31 N CA 0.370 53.439 53.050 0.032 0.000 0.714 31 N CB -1.493 37.009 38.487 0.024 0.000 0.959 31 N HN 0.238 nan 8.380 nan 0.000 0.544 32 V N 0.779 120.737 119.914 0.073 0.000 2.521 32 V HA 0.003 4.126 4.120 0.005 0.000 0.286 32 V C 0.920 177.018 176.094 0.007 0.000 1.034 32 V CA 0.270 62.648 62.300 0.132 0.000 1.045 32 V CB 1.205 33.156 31.823 0.214 0.000 0.974 32 V HN 0.078 nan 8.190 nan 0.000 0.480 33 E N 4.998 125.203 120.200 0.008 0.000 2.073 33 E HA 0.317 4.670 4.350 0.005 0.000 0.269 33 E C -0.441 176.064 176.600 -0.158 0.000 0.917 33 E CA -0.511 55.841 56.400 -0.079 0.000 0.757 33 E CB 1.466 31.134 29.700 -0.054 0.000 1.111 33 E HN 0.556 nan 8.360 nan 0.000 0.410 34 K N 2.903 123.075 120.400 -0.380 0.000 2.218 34 K HA 0.187 4.510 4.320 0.005 0.000 0.276 34 K C 0.411 176.892 176.600 -0.198 0.000 1.022 34 K CA -0.171 55.698 56.287 -0.697 0.000 0.946 34 K CB 0.828 32.761 32.500 -0.944 0.000 1.000 34 K HN 0.481 nan 8.250 nan 0.000 0.468 35 Q N 1.168 121.002 119.800 0.056 0.000 2.534 35 Q HA 0.281 4.624 4.340 0.005 0.000 0.290 35 Q C -1.402 174.770 176.000 0.286 0.000 0.991 35 Q CA -1.109 54.807 55.803 0.189 0.000 0.783 35 Q CB 1.033 29.928 28.738 0.262 0.000 1.470 35 Q HN 0.361 nan 8.270 nan 0.000 0.406 36 D N 0.267 120.778 120.400 0.186 0.000 2.472 36 D HA 0.324 4.967 4.640 0.005 0.000 0.237 36 D C 0.973 177.360 176.300 0.144 0.000 1.141 36 D CA 2.054 56.148 54.000 0.156 0.000 0.875 36 D CB 0.773 41.630 40.800 0.095 0.000 1.192 36 D HN 0.899 nan 8.370 nan 0.000 0.450 37 G N 0.378 109.249 108.800 0.118 0.000 2.227 37 G HA2 0.027 3.990 3.960 0.005 0.000 0.168 37 G HA3 0.027 3.990 3.960 0.005 0.000 0.168 37 G C 0.920 175.882 174.900 0.103 0.000 1.006 37 G CA 0.176 45.319 45.100 0.072 0.000 0.684 37 G HN 1.177 nan 8.290 nan 0.000 0.489 38 G N -1.885 106.952 108.800 0.061 0.000 2.176 38 G HA2 -0.234 3.728 3.960 0.005 0.000 0.253 38 G HA3 -0.234 3.728 3.960 0.005 0.000 0.253 38 G C 0.075 174.769 174.900 -0.343 0.000 0.979 38 G CA 0.660 45.682 45.100 -0.130 0.000 0.641 38 G HN 1.191 nan 8.290 nan 0.000 0.530 39 W N -0.508 120.617 121.300 -0.292 0.000 2.785 39 W HA 0.801 5.464 4.660 0.005 0.000 0.333 39 W C -0.568 176.001 176.519 0.083 0.000 1.062 39 W CA -1.251 55.910 57.345 -0.308 0.000 1.233 39 W CB 0.991 30.235 29.460 -0.360 0.000 1.413 39 W HN 0.055 nan 8.180 nan 0.000 0.489 40 W N 1.725 122.970 121.300 -0.092 0.000 2.719 40 W HA 0.631 5.293 4.660 0.004 0.000 0.352 40 W C 0.073 176.511 176.519 -0.136 0.000 1.085 40 W CA -2.138 55.120 57.345 -0.145 0.000 1.187 40 W CB 0.935 30.122 29.460 -0.454 0.000 1.417 40 W HN 0.025 nan 8.180 nan 0.000 0.557 41 R N 0.554 121.134 120.500 0.133 0.000 2.486 41 R HA 0.775 5.118 4.340 0.005 0.000 0.286 41 R C 0.274 176.768 176.300 0.323 0.000 0.999 41 R CA -0.401 55.722 56.100 0.038 0.000 0.993 41 R CB 1.510 31.615 30.300 -0.326 0.000 1.084 41 R HN 0.675 nan 8.270 nan 0.000 0.487 42 G N 0.788 109.824 108.800 0.395 0.000 2.600 42 G HA2 0.254 4.216 3.960 0.005 0.000 0.293 42 G HA3 0.254 4.216 3.960 0.005 0.000 0.293 42 G C -1.820 173.200 174.900 0.199 0.000 1.408 42 G CA -0.615 44.677 45.100 0.320 0.000 0.782 42 G HN 0.404 nan 8.290 nan 0.000 0.482 43 D N -0.192 120.289 120.400 0.135 0.000 2.308 43 D HA 0.619 5.261 4.640 0.005 0.000 0.242 43 D C -1.445 174.955 176.300 0.167 0.000 1.059 43 D CA 0.219 54.289 54.000 0.116 0.000 0.830 43 D CB 1.989 42.827 40.800 0.063 0.000 1.161 43 D HN 0.372 nan 8.370 nan 0.000 0.494 44 Y N -0.298 120.026 120.300 0.040 0.000 2.521 44 Y HA 0.395 4.947 4.550 0.004 0.000 0.328 44 Y C 0.614 176.558 175.900 0.073 0.000 1.151 44 Y CA -0.433 57.691 58.100 0.040 0.000 1.054 44 Y CB 1.865 40.352 38.460 0.045 0.000 1.338 44 Y HN 0.537 nan 8.280 nan 0.000 0.453 45 G N 2.570 110.939 108.800 -0.718 0.000 2.221 45 G HA2 0.086 4.049 3.960 0.005 0.000 0.265 45 G HA3 0.086 4.049 3.960 0.005 0.000 0.265 45 G C 1.104 175.924 174.900 -0.134 0.000 1.041 45 G CA 1.255 46.090 45.100 -0.441 0.000 0.807 45 G HN 2.246 nan 8.290 nan 0.000 0.502 46 G N -1.570 107.163 108.800 -0.112 0.000 2.225 46 G HA2 -0.262 3.701 3.960 0.005 0.000 0.254 46 G HA3 -0.262 3.701 3.960 0.005 0.000 0.254 46 G C 0.408 175.310 174.900 0.004 0.000 0.988 46 G CA 1.050 46.124 45.100 -0.043 0.000 0.625 46 G HN 1.065 nan 8.290 nan 0.000 0.527 47 K N 0.682 121.105 120.400 0.039 0.000 2.143 47 K HA 0.569 4.892 4.320 0.005 0.000 0.272 47 K C -0.258 176.384 176.600 0.070 0.000 1.001 47 K CA -0.485 55.846 56.287 0.073 0.000 0.915 47 K CB 1.003 33.580 32.500 0.128 0.000 1.047 47 K HN -0.057 nan 8.250 nan 0.000 0.458 48 K N 2.828 123.259 120.400 0.051 0.000 2.323 48 K HA 0.134 4.456 4.320 0.005 0.000 0.259 48 K C -0.440 176.174 176.600 0.023 0.000 0.947 48 K CA -0.564 55.745 56.287 0.036 0.000 0.819 48 K CB 1.773 34.282 32.500 0.014 0.000 1.109 48 K HN 0.518 nan 8.250 nan 0.000 0.429 49 Q N 1.088 120.905 119.800 0.028 0.000 2.451 49 Q HA -0.218 4.125 4.340 0.005 0.000 0.305 49 Q C -0.404 175.536 176.000 -0.100 0.000 1.345 49 Q CA 0.819 56.604 55.803 -0.030 0.000 0.854 49 Q CB -1.784 26.910 28.738 -0.073 0.000 1.162 49 Q HN 0.555 nan 8.270 nan 0.000 0.440 50 L N -1.300 119.932 121.223 0.015 0.000 2.358 50 L HA 0.486 4.829 4.340 0.005 0.000 0.268 50 L C 0.766 177.735 176.870 0.164 0.000 1.032 50 L CA -0.962 53.887 54.840 0.015 0.000 0.805 50 L CB 0.662 42.808 42.059 0.145 0.000 1.253 50 L HN 0.137 nan 8.230 nan 0.000 0.452 51 W N 1.513 122.985 121.300 0.287 0.000 2.202 51 W HA 0.393 5.053 4.660 -0.000 0.000 0.332 51 W C -0.220 176.626 176.519 0.545 0.000 1.263 51 W CA -0.126 57.423 57.345 0.339 0.000 1.223 51 W CB 0.574 30.157 29.460 0.204 0.000 1.128 51 W HN 0.229 nan 8.180 nan 0.000 0.573 52 F N 0.642 120.981 119.950 0.648 0.000 2.631 52 F HA 0.644 5.174 4.527 0.006 0.000 0.308 52 F C -2.887 172.726 175.800 -0.311 0.000 1.097 52 F CA -3.738 54.349 58.000 0.145 0.000 0.952 52 F CB 0.765 39.909 39.000 0.239 0.000 1.307 52 F HN -0.044 nan 8.300 nan 0.000 0.450 53 P HA 0.124 nan 4.420 nan 0.000 0.276 53 P C 0.387 177.266 177.300 -0.701 0.000 1.235 53 P CA -0.103 62.160 63.100 -1.395 0.000 0.772 53 P CB 1.626 32.426 31.700 -1.500 0.000 0.871 54 S N 2.769 117.907 115.700 -0.937 0.000 2.428 54 S HA -0.159 4.314 4.470 0.005 0.000 0.230 54 S C 1.300 175.581 174.600 -0.532 0.000 1.014 54 S CA 0.843 58.387 58.200 -1.093 0.000 0.957 54 S CB -1.128 60.852 63.200 -2.034 0.000 0.784 54 S HN 0.497 nan 8.310 nan 0.000 0.499 55 N N 0.441 118.932 118.700 -0.347 0.000 2.571 55 N HA -0.078 4.664 4.740 0.005 0.000 0.189 55 N C 0.623 176.114 175.510 -0.031 0.000 1.154 55 N CA 0.546 53.500 53.050 -0.160 0.000 0.907 55 N CB -0.937 37.452 38.487 -0.163 0.000 0.977 55 N HN 0.507 nan 8.380 nan 0.000 0.449 56 Y N 0.357 120.589 120.300 -0.112 0.000 2.490 56 Y HA 0.217 4.770 4.550 0.005 0.000 0.281 56 Y C 0.991 176.987 175.900 0.159 0.000 1.174 56 Y CA -0.380 57.786 58.100 0.111 0.000 1.295 56 Y CB 0.299 38.870 38.460 0.186 0.000 1.062 56 Y HN 0.073 nan 8.280 nan 0.000 0.522 57 V N -2.044 117.968 119.914 0.163 0.000 3.040 57 V HA 0.699 4.822 4.120 0.005 0.000 0.312 57 V C -0.762 175.387 176.094 0.091 0.000 1.115 57 V CA -1.282 61.081 62.300 0.104 0.000 0.998 57 V CB 2.283 34.178 31.823 0.119 0.000 1.042 57 V HN 0.141 nan 8.190 nan 0.000 0.433 58 E N 0.968 121.210 120.200 0.071 0.000 2.320 58 E HA 0.712 5.064 4.350 0.005 0.000 0.264 58 E C -0.900 175.752 176.600 0.087 0.000 0.923 58 E CA -0.974 55.473 56.400 0.078 0.000 0.796 58 E CB 2.697 32.418 29.700 0.035 0.000 1.262 58 E HN 0.771 nan 8.360 nan 0.000 0.428 59 E N 0.000 120.255 120.200 0.092 0.000 2.725 59 E HA 0.000 4.353 4.350 0.005 0.000 0.291 59 E CA 0.000 56.446 56.400 0.077 0.000 0.976 59 E CB 0.000 29.756 29.700 0.093 0.000 0.812 59 E HN 0.000 nan 8.360 nan 0.000 0.440