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 1yjw_1_2 DATA FIRST_RESID 1 DATA SEQUENCE GKKSKATKKR LAKLDNQNSR VPAWVMLKTD RXXXRNHKRR HWRRNDTDE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 2 K N 1.481 121.879 120.400 -0.004 0.000 2.292 2 K HA 0.266 4.586 4.320 -0.000 0.000 0.270 2 K C 0.198 176.796 176.600 -0.003 0.000 1.062 2 K CA -0.575 55.709 56.287 -0.004 0.000 0.916 2 K CB 1.731 34.229 32.500 -0.004 0.000 1.166 2 K HN 0.781 nan 8.250 nan 0.000 0.458 3 K N 0.348 120.745 120.400 -0.004 0.000 2.205 3 K HA 0.275 4.595 4.320 -0.000 0.000 0.279 3 K C 0.322 176.920 176.600 -0.003 0.000 1.027 3 K CA -0.519 55.766 56.287 -0.003 0.000 0.932 3 K CB 0.979 33.477 32.500 -0.004 0.000 1.032 3 K HN 0.453 nan 8.250 nan 0.000 0.466 4 S N 1.640 117.339 115.700 -0.001 0.000 2.641 4 S HA 0.061 4.531 4.470 -0.000 0.000 0.261 4 S C 0.998 175.598 174.600 -0.001 0.000 1.257 4 S CA -0.573 57.627 58.200 -0.001 0.000 0.983 4 S CB 1.228 64.428 63.200 0.000 0.000 0.990 4 S HN 0.873 nan 8.310 nan 0.000 0.572 5 K N -0.060 120.340 120.400 -0.000 0.000 2.103 5 K HA -0.019 4.301 4.320 -0.000 0.000 0.204 5 K C 2.150 178.751 176.600 0.001 0.000 1.052 5 K CA 1.045 57.332 56.287 -0.000 0.000 0.945 5 K CB -0.780 31.720 32.500 -0.000 0.000 0.722 5 K HN 0.711 nan 8.250 nan 0.000 0.443 6 A N 0.568 123.389 122.820 0.002 0.000 1.872 6 A HA -0.096 4.224 4.320 -0.000 0.000 0.214 6 A C 2.153 179.739 177.584 0.003 0.000 1.187 6 A CA 1.954 53.992 52.037 0.003 0.000 0.614 6 A CB -1.018 17.984 19.000 0.003 0.000 0.826 6 A HN 0.373 nan 8.150 nan 0.000 0.442 7 T N -0.316 114.240 114.554 0.002 0.000 2.737 7 T HA -0.189 4.161 4.350 -0.000 0.000 0.269 7 T C 1.963 176.664 174.700 0.002 0.000 1.040 7 T CA 1.911 64.012 62.100 0.003 0.000 1.142 7 T CB -0.176 68.693 68.868 0.002 0.000 0.861 7 T HN 0.571 nan 8.240 nan 0.000 0.456 8 K N 0.693 121.093 120.400 0.001 0.000 2.025 8 K HA -0.040 4.280 4.320 -0.000 0.000 0.207 8 K C 2.368 178.969 176.600 0.002 0.000 1.049 8 K CA 1.184 57.471 56.287 -0.000 0.000 0.933 8 K CB -0.028 32.471 32.500 -0.002 0.000 0.714 8 K HN 0.156 nan 8.250 nan 0.000 0.438 9 K N 0.231 120.632 120.400 0.003 0.000 2.074 9 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 9 K C 2.211 178.815 176.600 0.006 0.000 1.048 9 K CA 1.642 57.932 56.287 0.004 0.000 0.926 9 K CB -0.016 32.487 32.500 0.004 0.000 0.713 9 K HN 0.136 nan 8.250 nan 0.000 0.444 10 R N 0.472 120.976 120.500 0.006 0.000 2.062 10 R HA -0.074 4.266 4.340 -0.000 0.000 0.231 10 R C 2.415 178.721 176.300 0.009 0.000 1.136 10 R CA 1.196 57.300 56.100 0.008 0.000 0.948 10 R CB -0.519 29.786 30.300 0.008 0.000 0.845 10 R HN 0.150 nan 8.270 nan 0.000 0.430 11 L N 0.592 121.820 121.223 0.007 0.000 2.043 11 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 11 L C 2.725 179.600 176.870 0.008 0.000 1.075 11 L CA 1.342 56.187 54.840 0.008 0.000 0.752 11 L CB -0.640 41.422 42.059 0.004 0.000 0.891 11 L HN 0.300 nan 8.230 nan 0.000 0.432 12 A N 0.206 123.029 122.820 0.006 0.000 1.851 12 A HA -0.309 4.011 4.320 -0.000 0.000 0.216 12 A C 2.364 179.954 177.584 0.010 0.000 1.195 12 A CA 2.266 54.306 52.037 0.006 0.000 0.622 12 A CB -0.616 18.387 19.000 0.005 0.000 0.831 12 A HN 0.358 nan 8.150 nan 0.000 0.444 13 K N -0.376 120.031 120.400 0.011 0.000 2.020 13 K HA -0.157 4.163 4.320 -0.000 0.000 0.212 13 K C 1.962 178.571 176.600 0.015 0.000 1.050 13 K CA 1.770 58.065 56.287 0.013 0.000 0.929 13 K CB -0.411 32.096 32.500 0.012 0.000 0.714 13 K HN 0.465 nan 8.250 nan 0.000 0.443 14 L N 0.842 122.075 121.223 0.016 0.000 2.081 14 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 14 L C 2.343 179.227 176.870 0.023 0.000 1.080 14 L CA 1.742 56.594 54.840 0.020 0.000 0.754 14 L CB -0.598 41.474 42.059 0.021 0.000 0.893 14 L HN 0.425 nan 8.230 nan 0.000 0.433 15 D N -0.040 120.373 120.400 0.021 0.000 2.117 15 D HA -0.232 4.408 4.640 -0.000 0.000 0.197 15 D C 1.923 178.236 176.300 0.023 0.000 0.987 15 D CA 1.453 55.467 54.000 0.023 0.000 0.829 15 D CB -0.074 40.736 40.800 0.016 0.000 0.961 15 D HN 0.234 nan 8.370 nan 0.000 0.460 16 N N -0.675 118.036 118.700 0.018 0.000 2.216 16 N HA -0.138 4.602 4.740 -0.000 0.000 0.183 16 N C 1.669 177.188 175.510 0.016 0.000 1.017 16 N CA 0.446 53.507 53.050 0.018 0.000 0.861 16 N CB 0.029 38.526 38.487 0.017 0.000 0.986 16 N HN 0.277 nan 8.380 nan 0.000 0.428 17 Q N 0.189 119.998 119.800 0.016 0.000 2.364 17 Q HA -0.084 4.256 4.340 -0.000 0.000 0.209 17 Q C 0.778 176.785 176.000 0.011 0.000 0.977 17 Q CA 0.730 56.541 55.803 0.012 0.000 0.885 17 Q CB -0.226 28.521 28.738 0.015 0.000 0.941 17 Q HN 0.431 nan 8.270 nan 0.000 0.464 18 N N 0.648 119.359 118.700 0.019 0.000 2.421 18 N HA -0.020 4.720 4.740 -0.000 0.000 0.201 18 N C -0.478 175.043 175.510 0.019 0.000 1.198 18 N CA -0.385 52.680 53.050 0.024 0.000 0.838 18 N CB 0.433 38.945 38.487 0.042 0.000 1.011 18 N HN 0.124 nan 8.380 nan 0.000 0.463 19 S N -0.646 115.058 115.700 0.007 0.000 2.707 19 S HA 0.329 4.799 4.470 -0.000 0.000 0.276 19 S C 0.222 174.810 174.600 -0.020 0.000 1.179 19 S CA -0.915 57.286 58.200 0.001 0.000 0.992 19 S CB 2.036 65.239 63.200 0.004 0.000 1.030 19 S HN 0.228 nan 8.310 nan 0.000 0.554 20 R N -0.603 119.881 120.500 -0.027 0.000 2.580 20 R HA 0.467 4.807 4.340 -0.000 0.000 0.267 20 R C -1.052 175.198 176.300 -0.084 0.000 1.125 20 R CA -0.596 55.473 56.100 -0.052 0.000 1.188 20 R CB 0.219 30.493 30.300 -0.043 0.000 1.155 20 R HN 0.544 nan 8.270 nan 0.000 0.586 21 V N 4.719 124.563 119.914 -0.117 0.000 2.387 21 V HA 0.183 4.303 4.120 -0.000 0.000 0.260 21 V C -1.794 174.173 176.094 -0.211 0.000 1.054 21 V CA -1.414 60.782 62.300 -0.174 0.000 0.967 21 V CB 0.345 32.061 31.823 -0.178 0.000 1.036 21 V HN 0.859 nan 8.190 nan 0.000 0.481 22 P HA -0.126 nan 4.420 nan 0.000 0.263 22 P C 0.971 178.081 177.300 -0.316 0.000 1.162 22 P CA 0.680 63.597 63.100 -0.305 0.000 0.758 22 P CB 0.692 32.076 31.700 -0.526 0.000 0.773 23 A N 5.705 128.473 122.820 -0.087 0.000 1.915 23 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 23 A C 2.038 179.632 177.584 0.016 0.000 1.198 23 A CA 2.229 54.263 52.037 -0.006 0.000 0.647 23 A CB -1.733 17.319 19.000 0.085 0.000 0.825 23 A HN 0.853 nan 8.150 nan 0.000 0.456 24 W N -0.306 120.993 121.300 -0.001 0.000 2.425 24 W HA -0.015 4.645 4.660 -0.000 0.000 0.277 24 W C 1.327 177.846 176.519 -0.000 0.000 1.231 24 W CA 1.178 58.523 57.345 -0.000 0.000 1.248 24 W CB -1.349 28.111 29.460 0.000 0.000 1.117 24 W HN 0.130 nan 8.180 nan 0.000 0.568 25 V N 2.190 121.750 119.914 -0.590 0.000 2.720 25 V HA -0.323 3.797 4.120 -0.000 0.000 0.256 25 V C 2.715 178.705 176.094 -0.173 0.000 1.082 25 V CA 1.767 63.772 62.300 -0.491 0.000 1.101 25 V CB -0.687 30.737 31.823 -0.665 0.000 0.693 25 V HN 0.070 nan 8.190 nan 0.000 0.479 26 M N -0.608 118.917 119.600 -0.125 0.000 2.077 26 M HA -0.080 4.400 4.480 -0.000 0.000 0.261 26 M C 2.211 178.511 176.300 0.000 0.000 1.070 26 M CA 1.901 57.167 55.300 -0.055 0.000 1.125 26 M CB -1.042 31.531 32.600 -0.044 0.000 1.339 26 M HN 0.279 nan 8.290 nan 0.000 0.409 27 L N -0.395 120.855 121.223 0.044 0.000 2.056 27 L HA -0.190 4.150 4.340 -0.000 0.000 0.207 27 L C 2.585 179.500 176.870 0.075 0.000 1.078 27 L CA 1.158 56.037 54.840 0.065 0.000 0.749 27 L CB -0.830 41.285 42.059 0.094 0.000 0.901 27 L HN 0.334 nan 8.230 nan 0.000 0.433 28 K N 0.275 120.744 120.400 0.115 0.000 2.152 28 K HA -0.176 4.144 4.320 -0.000 0.000 0.206 28 K C 1.724 178.365 176.600 0.069 0.000 1.048 28 K CA 1.844 58.206 56.287 0.126 0.000 0.933 28 K CB 0.004 32.641 32.500 0.228 0.000 0.721 28 K HN 0.427 nan 8.250 nan 0.000 0.447 29 T N -1.975 112.599 114.554 0.034 0.000 3.145 29 T HA 0.079 4.429 4.350 -0.000 0.000 0.255 29 T C -0.221 174.487 174.700 0.013 0.000 1.039 29 T CA -0.099 62.010 62.100 0.016 0.000 0.928 29 T CB 0.049 68.912 68.868 -0.008 0.000 1.029 29 T HN 0.174 nan 8.240 nan 0.000 0.554 30 D N 2.221 122.633 120.400 0.019 0.000 2.708 30 D HA -0.174 4.466 4.640 -0.000 0.000 0.236 30 D C 0.295 176.599 176.300 0.007 0.000 1.146 30 D CA 1.071 55.081 54.000 0.015 0.000 0.662 30 D CB -1.019 39.791 40.800 0.016 0.000 1.059 30 D HN 0.742 nan 8.370 nan 0.000 0.428 36 N N 2.507 120.996 118.700 -0.353 0.000 2.469 36 N HA 0.074 4.814 4.740 -0.000 0.000 0.239 36 N C 0.000 175.351 175.510 -0.265 0.000 1.053 36 N CA 0.077 52.967 53.050 -0.266 0.000 0.937 36 N CB 0.534 38.942 38.487 -0.131 0.000 1.163 36 N HN 0.588 nan 8.380 nan 0.000 0.509 37 H N 1.590 120.649 119.070 -0.019 0.000 2.556 37 H HA 0.113 4.669 4.556 0.000 0.000 0.268 37 H C 0.350 175.672 175.328 -0.009 0.000 0.996 37 H CA 0.723 56.763 56.048 -0.015 0.000 1.157 37 H CB 0.571 30.324 29.762 -0.015 0.000 1.355 37 H HN 0.370 nan 8.280 nan 0.000 0.597 38 K N 0.825 121.257 120.400 0.053 0.000 2.646 38 K HA 0.185 4.505 4.320 -0.000 0.000 0.206 38 K C -0.165 176.449 176.600 0.022 0.000 1.069 38 K CA -0.239 56.073 56.287 0.041 0.000 1.067 38 K CB 0.863 33.384 32.500 0.036 0.000 0.807 38 K HN 0.159 nan 8.250 nan 0.000 0.482 39 R N 1.682 122.189 120.500 0.012 0.000 2.491 39 R HA 0.193 4.533 4.340 -0.000 0.000 0.283 39 R C 0.037 176.356 176.300 0.032 0.000 1.072 39 R CA 0.212 56.320 56.100 0.014 0.000 1.048 39 R CB 0.661 30.959 30.300 -0.003 0.000 0.983 39 R HN 0.056 nan 8.270 nan 0.000 0.450 40 R N 2.042 122.572 120.500 0.051 0.000 2.538 40 R HA 0.159 4.499 4.340 -0.000 0.000 0.292 40 R C -1.443 174.923 176.300 0.110 0.000 1.008 40 R CA -0.799 55.340 56.100 0.065 0.000 0.896 40 R CB 1.137 31.467 30.300 0.051 0.000 1.187 40 R HN 0.629 nan 8.270 nan 0.000 0.440 41 H N 4.348 123.401 119.070 -0.028 0.000 2.481 41 H HA 0.144 4.700 4.556 -0.000 0.000 0.339 41 H C 0.971 176.269 175.328 -0.050 0.000 1.131 41 H CA -0.327 55.677 56.048 -0.074 0.000 1.301 41 H CB 0.662 30.298 29.762 -0.210 0.000 1.476 41 H HN 0.711 nan 8.280 nan 0.000 0.529 42 W N 4.358 125.341 121.300 -0.528 0.000 2.335 42 W HA -0.147 4.513 4.660 0.000 0.000 0.311 42 W C 1.437 177.786 176.519 -0.284 0.000 1.213 42 W CA 0.986 58.119 57.345 -0.353 0.000 1.274 42 W CB -0.603 28.657 29.460 -0.334 0.000 1.148 42 W HN 0.571 nan 8.180 nan 0.000 0.498 43 R N 0.364 120.120 120.500 -1.240 0.000 2.052 43 R HA -0.069 4.271 4.340 -0.000 0.000 0.226 43 R C 2.785 178.914 176.300 -0.285 0.000 1.145 43 R CA 1.104 56.712 56.100 -0.821 0.000 0.952 43 R CB -0.282 29.168 30.300 -1.416 0.000 0.847 43 R HN -0.181 nan 8.270 nan 0.000 0.431 44 R N 0.932 121.368 120.500 -0.107 0.000 2.082 44 R HA -0.011 4.329 4.340 -0.000 0.000 0.234 44 R C 0.802 177.083 176.300 -0.032 0.000 1.136 44 R CA 1.117 57.193 56.100 -0.041 0.000 0.935 44 R CB -1.031 29.256 30.300 -0.021 0.000 0.842 44 R HN 0.346 nan 8.270 nan 0.000 0.430 45 N N 0.875 119.569 118.700 -0.011 0.000 2.366 45 N HA 0.025 4.765 4.740 -0.000 0.000 0.277 45 N C -0.546 174.966 175.510 0.003 0.000 1.275 45 N CA -0.006 53.045 53.050 0.002 0.000 0.964 45 N CB 0.581 39.081 38.487 0.021 0.000 1.167 45 N HN 0.115 nan 8.380 nan 0.000 0.568 46 D N 0.133 120.540 120.400 0.013 0.000 2.890 46 D HA 0.113 4.753 4.640 -0.000 0.000 0.233 46 D C -0.716 175.596 176.300 0.021 0.000 1.306 46 D CA -0.294 53.718 54.000 0.018 0.000 0.929 46 D CB 1.515 42.323 40.800 0.013 0.000 1.512 46 D HN 0.512 nan 8.370 nan 0.000 0.568 47 T N 1.143 115.712 114.554 0.026 0.000 2.816 47 T HA 0.341 4.691 4.350 -0.000 0.000 0.282 47 T C 0.373 175.084 174.700 0.018 0.000 0.993 47 T CA -0.567 61.547 62.100 0.023 0.000 0.994 47 T CB 1.328 70.212 68.868 0.026 0.000 1.025 47 T HN 0.164 nan 8.240 nan 0.000 0.529 48 D N 0.645 121.054 120.400 0.016 0.000 2.398 48 D HA 0.452 5.092 4.640 -0.000 0.000 0.247 48 D C 0.465 176.772 176.300 0.012 0.000 1.227 48 D CA 0.178 54.185 54.000 0.013 0.000 0.980 48 D CB 0.187 40.994 40.800 0.011 0.000 1.106 48 D HN 0.859 nan 8.370 nan 0.000 0.493 49 E N 0.000 120.206 120.200 0.010 0.000 2.725 49 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 49 E CA 0.000 56.406 56.400 0.009 0.000 0.976 49 E CB 0.000 29.705 29.700 0.009 0.000 0.812 49 E HN 0.000 nan 8.360 nan 0.000 0.440