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 1yjn_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 0.000 174.898 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 K N 2.032 122.431 120.400 -0.003 0.000 2.267 2 K HA 0.246 4.566 4.320 -0.000 0.000 0.282 2 K C 0.434 177.033 176.600 -0.002 0.000 1.078 2 K CA -0.513 55.772 56.287 -0.003 0.000 0.903 2 K CB 1.834 34.332 32.500 -0.003 0.000 1.111 2 K HN 0.798 nan 8.250 nan 0.000 0.475 3 K N 0.169 120.567 120.400 -0.003 0.000 2.118 3 K HA 0.304 4.624 4.320 -0.000 0.000 0.264 3 K C 0.299 176.898 176.600 -0.001 0.000 1.000 3 K CA -0.611 55.675 56.287 -0.001 0.000 0.929 3 K CB 1.049 33.548 32.500 -0.002 0.000 1.021 3 K HN 0.480 nan 8.250 nan 0.000 0.463 4 S N 0.796 116.496 115.700 0.000 0.000 2.694 4 S HA 0.115 4.585 4.470 -0.000 0.000 0.278 4 S C 0.979 175.580 174.600 0.000 0.000 1.152 4 S CA -0.608 57.592 58.200 0.000 0.000 1.010 4 S CB 1.335 64.536 63.200 0.001 0.000 1.104 4 S HN 0.870 nan 8.310 nan 0.000 0.547 5 K N -0.154 120.246 120.400 0.001 0.000 2.103 5 K HA 0.015 4.335 4.320 -0.000 0.000 0.204 5 K C 2.173 178.775 176.600 0.002 0.000 1.052 5 K CA 1.032 57.319 56.287 0.001 0.000 0.945 5 K CB -0.825 31.676 32.500 0.001 0.000 0.722 5 K HN 0.704 nan 8.250 nan 0.000 0.443 6 A N 0.646 123.468 122.820 0.003 0.000 1.898 6 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 6 A C 2.171 179.758 177.584 0.004 0.000 1.181 6 A CA 2.076 54.115 52.037 0.004 0.000 0.620 6 A CB -1.010 17.993 19.000 0.004 0.000 0.819 6 A HN 0.391 nan 8.150 nan 0.000 0.442 7 T N -0.392 114.165 114.554 0.004 0.000 2.708 7 T HA -0.159 4.191 4.350 -0.000 0.000 0.266 7 T C 2.000 176.702 174.700 0.005 0.000 1.037 7 T CA 1.792 63.895 62.100 0.005 0.000 1.146 7 T CB -0.201 68.670 68.868 0.004 0.000 0.865 7 T HN 0.601 nan 8.240 nan 0.000 0.435 8 K N 0.913 121.315 120.400 0.003 0.000 2.103 8 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 8 K C 2.211 178.813 176.600 0.003 0.000 1.048 8 K CA 1.308 57.596 56.287 0.002 0.000 0.930 8 K CB 0.006 32.505 32.500 -0.000 0.000 0.716 8 K HN 0.228 nan 8.250 nan 0.000 0.444 9 K N 0.012 120.415 120.400 0.004 0.000 2.025 9 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 9 K C 2.255 178.860 176.600 0.008 0.000 1.049 9 K CA 1.395 57.686 56.287 0.006 0.000 0.933 9 K CB -0.050 32.453 32.500 0.006 0.000 0.714 9 K HN 0.133 nan 8.250 nan 0.000 0.438 10 R N 0.803 121.308 120.500 0.008 0.000 2.081 10 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 10 R C 2.401 178.708 176.300 0.012 0.000 1.131 10 R CA 1.177 57.283 56.100 0.010 0.000 0.960 10 R CB -0.469 29.837 30.300 0.010 0.000 0.856 10 R HN 0.168 nan 8.270 nan 0.000 0.436 11 L N 0.282 121.512 121.223 0.011 0.000 2.042 11 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 11 L C 2.733 179.611 176.870 0.013 0.000 1.076 11 L CA 1.289 56.136 54.840 0.012 0.000 0.749 11 L CB -0.691 41.373 42.059 0.008 0.000 0.893 11 L HN 0.277 nan 8.230 nan 0.000 0.432 12 A N 0.160 122.986 122.820 0.009 0.000 1.883 12 A HA -0.292 4.028 4.320 -0.000 0.000 0.217 12 A C 2.400 179.992 177.584 0.014 0.000 1.186 12 A CA 2.223 54.266 52.037 0.010 0.000 0.624 12 A CB -0.503 18.501 19.000 0.007 0.000 0.822 12 A HN 0.360 nan 8.150 nan 0.000 0.444 13 K N -0.379 120.029 120.400 0.014 0.000 2.026 13 K HA -0.068 4.252 4.320 -0.000 0.000 0.208 13 K C 1.945 178.556 176.600 0.019 0.000 1.048 13 K CA 1.408 57.705 56.287 0.016 0.000 0.929 13 K CB -0.343 32.166 32.500 0.015 0.000 0.713 13 K HN 0.462 nan 8.250 nan 0.000 0.439 14 L N 0.993 122.228 121.223 0.020 0.000 2.081 14 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 14 L C 2.278 179.166 176.870 0.030 0.000 1.080 14 L CA 1.746 56.601 54.840 0.025 0.000 0.754 14 L CB -0.526 41.549 42.059 0.027 0.000 0.893 14 L HN 0.407 nan 8.230 nan 0.000 0.433 15 D N -0.089 120.328 120.400 0.028 0.000 2.097 15 D HA -0.234 4.406 4.640 -0.000 0.000 0.197 15 D C 1.922 178.239 176.300 0.029 0.000 0.984 15 D CA 1.588 55.606 54.000 0.031 0.000 0.826 15 D CB -0.068 40.746 40.800 0.023 0.000 0.973 15 D HN 0.213 nan 8.370 nan 0.000 0.460 16 N N -0.917 117.796 118.700 0.023 0.000 2.166 16 N HA -0.180 4.560 4.740 -0.000 0.000 0.186 16 N C 1.831 177.353 175.510 0.020 0.000 1.019 16 N CA 0.657 53.720 53.050 0.022 0.000 0.856 16 N CB 0.034 38.533 38.487 0.020 0.000 0.993 16 N HN 0.290 nan 8.380 nan 0.000 0.426 17 Q N 0.175 119.988 119.800 0.020 0.000 2.226 17 Q HA -0.093 4.247 4.340 -0.000 0.000 0.204 17 Q C 0.680 176.690 176.000 0.017 0.000 0.975 17 Q CA 0.699 56.513 55.803 0.017 0.000 0.866 17 Q CB -0.195 28.554 28.738 0.019 0.000 0.915 17 Q HN 0.413 nan 8.270 nan 0.000 0.440 18 N N 1.279 119.994 118.700 0.026 0.000 2.542 18 N HA -0.014 4.726 4.740 -0.000 0.000 0.234 18 N C -0.868 174.659 175.510 0.027 0.000 1.257 18 N CA -0.448 52.622 53.050 0.033 0.000 0.883 18 N CB 0.300 38.819 38.487 0.054 0.000 1.197 18 N HN 0.116 nan 8.380 nan 0.000 0.488 19 S N -0.806 114.902 115.700 0.012 0.000 2.704 19 S HA 0.432 4.902 4.470 -0.000 0.000 0.305 19 S C -0.083 174.507 174.600 -0.016 0.000 1.107 19 S CA -1.014 57.189 58.200 0.005 0.000 0.993 19 S CB 2.433 65.638 63.200 0.009 0.000 1.110 19 S HN 0.286 nan 8.310 nan 0.000 0.534 20 R N -0.034 120.452 120.500 -0.023 0.000 2.577 20 R HA 0.507 4.847 4.340 -0.000 0.000 0.269 20 R C -0.960 175.293 176.300 -0.078 0.000 1.084 20 R CA -0.611 55.460 56.100 -0.049 0.000 1.163 20 R CB 0.399 30.675 30.300 -0.040 0.000 1.100 20 R HN 0.591 nan 8.270 nan 0.000 0.547 21 V N 5.445 125.292 119.914 -0.112 0.000 2.439 21 V HA 0.155 4.275 4.120 -0.000 0.000 0.271 21 V C -1.673 174.300 176.094 -0.200 0.000 1.040 21 V CA -1.268 60.931 62.300 -0.169 0.000 1.002 21 V CB 0.377 32.091 31.823 -0.181 0.000 1.000 21 V HN 0.863 nan 8.190 nan 0.000 0.477 22 P HA -0.031 nan 4.420 nan 0.000 0.264 22 P C 0.848 177.952 177.300 -0.327 0.000 1.179 22 P CA 0.426 63.361 63.100 -0.276 0.000 0.763 22 P CB 0.834 32.306 31.700 -0.379 0.000 0.806 23 A N 5.801 128.559 122.820 -0.103 0.000 1.881 23 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 23 A C 2.086 179.659 177.584 -0.019 0.000 1.215 23 A CA 2.282 54.302 52.037 -0.029 0.000 0.648 23 A CB -1.978 17.063 19.000 0.069 0.000 0.832 23 A HN 0.859 nan 8.150 nan 0.000 0.455 24 W N 0.115 121.413 121.300 -0.002 0.000 2.331 24 W HA -0.154 4.506 4.660 -0.000 0.000 0.291 24 W C 1.407 177.925 176.519 -0.001 0.000 1.214 24 W CA 1.489 58.834 57.345 -0.001 0.000 1.228 24 W CB -1.532 27.928 29.460 -0.000 0.000 1.135 24 W HN 0.156 nan 8.180 nan 0.000 0.537 25 V N 2.191 121.758 119.914 -0.578 0.000 2.594 25 V HA -0.332 3.788 4.120 -0.000 0.000 0.253 25 V C 2.766 178.754 176.094 -0.177 0.000 1.069 25 V CA 2.038 64.046 62.300 -0.488 0.000 1.082 25 V CB -0.767 30.630 31.823 -0.709 0.000 0.680 25 V HN 0.084 nan 8.190 nan 0.000 0.469 26 M N -0.745 118.772 119.600 -0.137 0.000 2.213 26 M HA -0.097 4.383 4.480 -0.000 0.000 0.263 26 M C 2.079 178.373 176.300 -0.010 0.000 1.062 26 M CA 1.811 57.072 55.300 -0.066 0.000 1.105 26 M CB -0.966 31.603 32.600 -0.052 0.000 1.385 26 M HN 0.321 nan 8.290 nan 0.000 0.417 27 L N -0.610 120.633 121.223 0.033 0.000 2.084 27 L HA -0.099 4.241 4.340 -0.000 0.000 0.202 27 L C 2.428 179.341 176.870 0.072 0.000 1.074 27 L CA 0.802 55.679 54.840 0.061 0.000 0.757 27 L CB -0.749 41.367 42.059 0.096 0.000 0.918 27 L HN 0.230 nan 8.230 nan 0.000 0.444 28 K N 0.370 120.841 120.400 0.117 0.000 2.442 28 K HA -0.169 4.151 4.320 -0.000 0.000 0.200 28 K C 1.234 177.874 176.600 0.067 0.000 1.045 28 K CA 1.673 58.035 56.287 0.126 0.000 0.937 28 K CB 0.005 32.644 32.500 0.232 0.000 0.757 28 K HN 0.477 nan 8.250 nan 0.000 0.474 29 T N -3.173 111.401 114.554 0.032 0.000 3.170 29 T HA 0.095 4.445 4.350 -0.000 0.000 0.288 29 T C -0.341 174.365 174.700 0.010 0.000 0.992 29 T CA -0.292 61.816 62.100 0.014 0.000 0.909 29 T CB 0.184 69.046 68.868 -0.011 0.000 1.133 29 T HN 0.143 nan 8.240 nan 0.000 0.530 30 D N 2.431 122.841 120.400 0.016 0.000 2.701 30 D HA -0.176 4.464 4.640 -0.000 0.000 0.235 30 D C 0.330 176.632 176.300 0.003 0.000 1.155 30 D CA 1.235 55.242 54.000 0.012 0.000 0.649 30 D CB -1.046 39.762 40.800 0.013 0.000 1.050 30 D HN 0.766 nan 8.370 nan 0.000 0.425 36 N N 2.561 121.034 118.700 -0.378 0.000 2.558 36 N HA 0.087 4.827 4.740 -0.000 0.000 0.233 36 N C 0.050 175.389 175.510 -0.286 0.000 1.038 36 N CA -0.011 52.871 53.050 -0.280 0.000 0.934 36 N CB 0.552 38.955 38.487 -0.141 0.000 1.175 36 N HN 0.594 nan 8.380 nan 0.000 0.512 37 H N 1.373 120.432 119.070 -0.020 0.000 2.556 37 H HA 0.106 4.662 4.556 0.000 0.000 0.268 37 H C 0.345 175.667 175.328 -0.010 0.000 0.996 37 H CA 0.787 56.825 56.048 -0.015 0.000 1.157 37 H CB 0.585 30.338 29.762 -0.015 0.000 1.355 37 H HN 0.342 nan 8.280 nan 0.000 0.597 38 K N 1.247 121.681 120.400 0.056 0.000 2.814 38 K HA 0.185 4.505 4.320 -0.000 0.000 0.213 38 K C -0.274 176.340 176.600 0.024 0.000 1.113 38 K CA -0.200 56.113 56.287 0.043 0.000 1.145 38 K CB 0.618 33.140 32.500 0.038 0.000 0.948 38 K HN 0.189 nan 8.250 nan 0.000 0.464 39 R N 1.793 122.302 120.500 0.015 0.000 2.248 39 R HA 0.180 4.520 4.340 -0.000 0.000 0.328 39 R C 0.012 176.333 176.300 0.035 0.000 1.067 39 R CA -0.081 56.028 56.100 0.016 0.000 0.924 39 R CB 0.752 31.048 30.300 -0.006 0.000 1.013 39 R HN 0.093 nan 8.270 nan 0.000 0.454 40 R N 1.840 122.374 120.500 0.056 0.000 2.637 40 R HA 0.239 4.579 4.340 -0.000 0.000 0.291 40 R C -1.210 175.169 176.300 0.131 0.000 0.963 40 R CA -0.821 55.323 56.100 0.073 0.000 0.901 40 R CB 1.161 31.497 30.300 0.060 0.000 1.160 40 R HN 0.540 nan 8.270 nan 0.000 0.457 41 H N 3.908 122.964 119.070 -0.023 0.000 2.469 41 H HA 0.151 4.707 4.556 -0.000 0.000 0.342 41 H C 0.726 176.013 175.328 -0.068 0.000 1.115 41 H CA -0.896 55.108 56.048 -0.073 0.000 1.204 41 H CB 0.754 30.397 29.762 -0.198 0.000 1.492 41 H HN 0.734 nan 8.280 nan 0.000 0.499 42 W N 4.538 125.576 121.300 -0.437 0.000 2.364 42 W HA -0.132 4.528 4.660 0.000 0.000 0.281 42 W C 0.951 177.294 176.519 -0.292 0.000 1.219 42 W CA 0.853 58.007 57.345 -0.318 0.000 1.220 42 W CB -0.242 29.042 29.460 -0.292 0.000 1.127 42 W HN 0.550 nan 8.180 nan 0.000 0.556 43 R N 0.232 119.958 120.500 -1.290 0.000 2.056 43 R HA 0.042 4.382 4.340 -0.000 0.000 0.215 43 R C 2.725 178.820 176.300 -0.342 0.000 1.205 43 R CA 0.200 55.759 56.100 -0.903 0.000 1.020 43 R CB -0.265 29.168 30.300 -1.445 0.000 0.911 43 R HN -0.261 nan 8.270 nan 0.000 0.451 44 R N 0.981 121.381 120.500 -0.167 0.000 2.096 44 R HA 0.022 4.362 4.340 -0.000 0.000 0.235 44 R C 0.538 176.814 176.300 -0.041 0.000 1.127 44 R CA 0.918 56.985 56.100 -0.055 0.000 0.968 44 R CB -0.714 29.578 30.300 -0.013 0.000 0.861 44 R HN 0.322 nan 8.270 nan 0.000 0.440 45 N N 0.391 119.074 118.700 -0.028 0.000 2.566 45 N HA 0.113 4.853 4.740 -0.000 0.000 0.299 45 N C -0.801 174.705 175.510 -0.007 0.000 1.277 45 N CA -0.282 52.764 53.050 -0.006 0.000 0.965 45 N CB 0.927 39.426 38.487 0.021 0.000 1.142 45 N HN -0.024 nan 8.380 nan 0.000 0.596 46 D N -0.127 120.278 120.400 0.008 0.000 2.977 46 D HA 0.135 4.775 4.640 -0.000 0.000 0.220 46 D C -0.887 175.425 176.300 0.019 0.000 1.267 46 D CA -0.235 53.773 54.000 0.014 0.000 0.884 46 D CB 1.760 42.565 40.800 0.009 0.000 1.667 46 D HN 0.521 nan 8.370 nan 0.000 0.536 47 T N 0.717 115.286 114.554 0.025 0.000 2.881 47 T HA 0.448 4.798 4.350 -0.000 0.000 0.278 47 T C 0.226 174.937 174.700 0.018 0.000 0.982 47 T CA -0.596 61.518 62.100 0.023 0.000 0.989 47 T CB 1.502 70.387 68.868 0.028 0.000 1.058 47 T HN 0.143 nan 8.240 nan 0.000 0.529 48 D N 0.552 120.962 120.400 0.016 0.000 2.383 48 D HA 0.530 5.170 4.640 -0.000 0.000 0.248 48 D C 0.349 176.656 176.300 0.013 0.000 1.170 48 D CA 0.199 54.207 54.000 0.013 0.000 0.977 48 D CB 0.318 41.125 40.800 0.011 0.000 1.120 48 D HN 0.852 nan 8.370 nan 0.000 0.481 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 29.706 29.700 0.010 0.000 0.812 49 E HN 0.000 nan 8.360 nan 0.000 0.440