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 3n3f_1_B DATA FIRST_RESID 2 DATA SEQUENCE LVTAFSNMDD MLQKAHLVIE GTFIYLRDST EFFIRVRDGW KKLQLGELIP DATA SEQUENCE IPA 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.999 176.870 0.215 0.000 1.165 2 L CA 0.000 54.923 54.840 0.139 0.000 0.813 2 L CB 0.000 42.108 42.059 0.081 0.000 0.961 3 V N 0.704 120.722 119.914 0.173 0.000 2.525 3 V HA 0.803 4.928 4.120 0.008 0.000 0.299 3 V C -0.363 175.801 176.094 0.117 0.000 1.034 3 V CA 0.675 63.112 62.300 0.229 0.000 0.863 3 V CB 1.644 33.630 31.823 0.270 0.000 0.999 3 V HN 1.236 nan 8.190 nan 0.000 0.423 4 T N 4.023 118.618 114.554 0.068 0.000 2.912 4 T HA 0.903 5.258 4.350 0.008 0.000 0.280 4 T C -0.170 174.432 174.700 -0.162 0.000 0.989 4 T CA -0.194 61.840 62.100 -0.111 0.000 0.995 4 T CB 1.864 70.571 68.868 -0.268 0.000 1.077 4 T HN 1.743 nan 8.240 nan 0.000 0.531 5 A N 1.369 124.006 122.820 -0.306 0.000 2.375 5 A HA 0.702 5.027 4.320 0.008 0.000 0.295 5 A C -1.248 176.139 177.584 -0.330 0.000 1.066 5 A CA -0.813 51.093 52.037 -0.219 0.000 0.722 5 A CB 0.619 19.605 19.000 -0.023 0.000 1.206 5 A HN 0.639 nan 8.150 nan 0.000 0.435 6 F N 1.013 120.945 119.950 -0.030 0.000 2.483 6 F HA 0.468 5.005 4.527 0.017 0.000 0.329 6 F C 1.932 177.674 175.800 -0.097 0.000 1.064 6 F CA 0.062 58.024 58.000 -0.064 0.000 0.986 6 F CB 1.936 40.879 39.000 -0.096 0.000 1.218 6 F HN 0.675 nan 8.300 nan 0.000 0.484 7 S N 1.104 116.885 115.700 0.135 0.000 2.343 7 S HA -0.112 4.362 4.470 0.008 0.000 0.219 7 S C 0.297 174.877 174.600 -0.034 0.000 1.033 7 S CA 1.449 59.662 58.200 0.021 0.000 1.014 7 S CB -0.799 62.407 63.200 0.011 0.000 0.915 7 S HN 0.791 nan 8.310 nan 0.000 0.435 8 N N -1.342 117.328 118.700 -0.049 0.000 2.902 8 N HA 0.411 5.156 4.740 0.008 0.000 0.268 8 N C 0.326 175.737 175.510 -0.163 0.000 1.450 8 N CA -0.858 52.131 53.050 -0.100 0.000 0.819 8 N CB 0.247 38.677 38.487 -0.095 0.000 1.540 8 N HN 0.026 nan 8.380 nan 0.000 0.545 9 M N -0.209 119.273 119.600 -0.196 0.000 2.149 9 M HA -0.156 4.329 4.480 0.008 0.000 0.261 9 M C 0.179 176.256 176.300 -0.372 0.000 1.064 9 M CA 1.887 56.992 55.300 -0.325 0.000 1.102 9 M CB -0.343 32.090 32.600 -0.278 0.000 1.369 9 M HN 0.560 nan 8.290 nan 0.000 0.408 10 D N 0.361 120.606 120.400 -0.259 0.000 2.104 10 D HA -0.196 4.449 4.640 0.008 0.000 0.194 10 D C 1.509 177.635 176.300 -0.290 0.000 0.994 10 D CA 1.543 55.399 54.000 -0.239 0.000 0.830 10 D CB -0.489 40.217 40.800 -0.156 0.000 0.959 10 D HN 0.413 nan 8.370 nan 0.000 0.452 11 D N -0.323 119.905 120.400 -0.287 0.000 2.104 11 D HA -0.148 4.496 4.640 0.008 0.000 0.194 11 D C 2.100 178.000 176.300 -0.667 0.000 0.994 11 D CA 0.791 54.578 54.000 -0.356 0.000 0.830 11 D CB -0.131 40.529 40.800 -0.233 0.000 0.959 11 D HN 0.111 nan 8.370 nan 0.000 0.452 12 M N -0.354 118.790 119.600 -0.761 0.000 2.086 12 M HA -0.148 4.336 4.480 0.008 0.000 0.261 12 M C 1.910 177.695 176.300 -0.859 0.000 1.067 12 M CA 1.300 56.004 55.300 -0.992 0.000 1.116 12 M CB -0.111 32.024 32.600 -0.774 0.000 1.348 12 M HN 0.089 nan 8.290 nan 0.000 0.407 13 L N -0.181 120.567 121.223 -0.792 0.000 2.353 13 L HA -0.210 4.135 4.340 0.008 0.000 0.220 13 L C 1.783 178.537 176.870 -0.194 0.000 1.133 13 L CA 1.117 55.576 54.840 -0.635 0.000 0.798 13 L CB -0.408 41.385 42.059 -0.444 0.000 0.922 13 L HN 0.491 nan 8.230 nan 0.000 0.445 14 Q N -0.695 118.974 119.800 -0.219 0.000 2.282 14 Q HA 0.068 4.413 4.340 0.008 0.000 0.206 14 Q C 0.363 176.341 176.000 -0.037 0.000 0.878 14 Q CA 0.172 55.928 55.803 -0.077 0.000 0.944 14 Q CB 0.555 29.233 28.738 -0.100 0.000 1.100 14 Q HN 0.306 nan 8.270 nan 0.000 0.509 15 K N -0.204 120.105 120.400 -0.152 0.000 3.123 15 K HA 0.356 4.681 4.320 0.008 0.000 0.209 15 K C 0.427 176.992 176.600 -0.059 0.000 1.132 15 K CA -0.131 56.009 56.287 -0.244 0.000 0.992 15 K CB 1.020 33.243 32.500 -0.462 0.000 0.773 15 K HN 0.024 nan 8.250 nan 0.000 0.458 16 A N 0.681 123.637 122.820 0.228 0.000 2.070 16 A HA -0.190 4.134 4.320 0.008 0.000 0.220 16 A C 1.741 179.371 177.584 0.077 0.000 1.159 16 A CA 1.400 53.566 52.037 0.215 0.000 0.656 16 A CB -0.759 18.245 19.000 0.007 0.000 0.800 16 A HN 0.670 nan 8.150 nan 0.000 0.453 17 H N -2.200 116.916 119.070 0.076 0.000 2.547 17 H HA 0.369 4.931 4.556 0.009 0.000 0.266 17 H C 1.063 176.443 175.328 0.088 0.000 0.988 17 H CA 0.523 56.602 56.048 0.052 0.000 1.147 17 H CB -0.250 29.533 29.762 0.034 0.000 1.365 17 H HN 0.354 nan 8.280 nan 0.000 0.589 18 L N 1.376 122.463 121.223 -0.227 0.000 2.667 18 L HA 0.251 4.595 4.340 0.008 0.000 0.232 18 L C -0.362 176.573 176.870 0.107 0.000 1.138 18 L CA -0.469 54.341 54.840 -0.049 0.000 0.921 18 L CB 0.712 42.743 42.059 -0.047 0.000 1.180 18 L HN 0.298 nan 8.230 nan 0.000 0.487 19 V N -2.599 117.389 119.914 0.123 0.000 2.668 19 V HA 0.486 4.610 4.120 0.008 0.000 0.304 19 V C -0.567 175.570 176.094 0.071 0.000 1.071 19 V CA -1.024 61.357 62.300 0.136 0.000 0.894 19 V CB 2.360 34.339 31.823 0.259 0.000 1.008 19 V HN -0.046 nan 8.190 nan 0.000 0.425 20 I N 3.771 124.368 120.570 0.045 0.000 2.662 20 I HA 0.406 4.580 4.170 0.008 0.000 0.291 20 I C 0.885 176.995 176.117 -0.011 0.000 1.046 20 I CA 0.106 61.413 61.300 0.011 0.000 1.361 20 I CB 1.413 39.421 38.000 0.012 0.000 1.429 20 I HN 1.051 nan 8.210 nan 0.000 0.558 21 E N 5.645 125.821 120.200 -0.040 0.000 2.442 21 E HA 0.310 4.664 4.350 0.008 0.000 0.262 21 E C 0.620 177.183 176.600 -0.062 0.000 1.004 21 E CA 0.269 56.631 56.400 -0.063 0.000 0.928 21 E CB 0.018 29.676 29.700 -0.070 0.000 0.937 21 E HN 1.036 nan 8.360 nan 0.000 0.446 22 G N 2.665 111.407 108.800 -0.097 0.000 2.132 22 G HA2 -0.221 3.743 3.960 0.008 0.000 0.234 22 G HA3 -0.221 3.743 3.960 0.008 0.000 0.234 22 G C -0.066 174.722 174.900 -0.186 0.000 0.989 22 G CA 0.180 45.194 45.100 -0.144 0.000 0.676 22 G HN 0.671 nan 8.290 nan 0.000 0.522 23 T N 0.625 115.096 114.554 -0.138 0.000 2.823 23 T HA 0.638 4.993 4.350 0.008 0.000 0.279 23 T C -0.245 174.413 174.700 -0.070 0.000 0.998 23 T CA -0.357 61.707 62.100 -0.060 0.000 0.994 23 T CB 1.302 70.202 68.868 0.052 0.000 0.960 23 T HN 0.183 nan 8.240 nan 0.000 0.448 24 F N 2.232 122.278 119.950 0.161 0.000 2.396 24 F HA 0.538 5.065 4.527 -0.000 0.000 0.343 24 F C 0.491 176.487 175.800 0.328 0.000 1.104 24 F CA -0.880 57.273 58.000 0.255 0.000 1.161 24 F CB 0.619 39.738 39.000 0.199 0.000 1.146 24 F HN 0.291 nan 8.300 nan 0.000 0.522 25 I N 3.832 124.774 120.570 0.620 0.000 2.447 25 I HA 0.191 4.365 4.170 0.008 0.000 0.287 25 I C -1.392 174.937 176.117 0.352 0.000 1.023 25 I CA -0.954 60.595 61.300 0.415 0.000 1.083 25 I CB 1.642 39.888 38.000 0.410 0.000 1.245 25 I HN 0.442 nan 8.210 nan 0.000 0.434 26 Y N 7.301 127.554 120.300 -0.079 0.000 2.331 26 Y HA 0.583 5.139 4.550 0.009 0.000 0.338 26 Y C -1.019 174.768 175.900 -0.188 0.000 0.992 26 Y CA -0.854 56.968 58.100 -0.463 0.000 1.121 26 Y CB 1.134 39.172 38.460 -0.704 0.000 1.184 26 Y HN 0.378 nan 8.280 nan 0.000 0.469 27 L N 8.280 129.075 121.223 -0.714 0.000 2.262 27 L HA 0.415 4.759 4.340 0.008 0.000 0.288 27 L C 1.321 177.705 176.870 -0.810 0.000 1.035 27 L CA -0.547 53.997 54.840 -0.494 0.000 0.820 27 L CB 1.229 43.166 42.059 -0.204 0.000 1.204 27 L HN 0.743 nan 8.230 nan 0.000 0.424 28 R N 0.704 120.865 120.500 -0.564 0.000 2.081 28 R HA -0.143 4.202 4.340 0.008 0.000 0.235 28 R C 0.547 176.715 176.300 -0.219 0.000 1.131 28 R CA 1.269 57.143 56.100 -0.376 0.000 0.960 28 R CB -0.221 30.018 30.300 -0.103 0.000 0.856 28 R HN 0.486 nan 8.270 nan 0.000 0.436 29 D N 1.675 121.978 120.400 -0.162 0.000 2.116 29 D HA -0.135 4.510 4.640 0.008 0.000 0.193 29 D C 1.839 178.080 176.300 -0.098 0.000 0.998 29 D CA 2.252 56.192 54.000 -0.101 0.000 0.836 29 D CB -0.131 40.620 40.800 -0.082 0.000 0.951 29 D HN 0.482 nan 8.370 nan 0.000 0.449 30 S N -1.035 114.587 115.700 -0.130 0.000 2.540 30 S HA 0.050 4.524 4.470 0.008 0.000 0.218 30 S C 0.660 175.196 174.600 -0.108 0.000 0.977 30 S CA 0.654 58.802 58.200 -0.087 0.000 0.918 30 S CB -0.283 62.891 63.200 -0.043 0.000 0.806 30 S HN 0.210 nan 8.310 nan 0.000 0.496 31 T N -0.717 113.705 114.554 -0.219 0.000 3.852 31 T HA -0.239 4.115 4.350 0.008 0.000 0.361 31 T C -0.310 174.345 174.700 -0.075 0.000 0.759 31 T CA 1.307 63.305 62.100 -0.171 0.000 1.899 31 T CB -2.624 66.276 68.868 0.054 0.000 1.822 31 T HN 0.738 nan 8.240 nan 0.000 0.778 32 E N -0.623 119.443 120.200 -0.223 0.000 2.281 32 E HA 0.749 5.104 4.350 0.008 0.000 0.262 32 E C -0.731 175.839 176.600 -0.049 0.000 0.933 32 E CA -1.040 55.331 56.400 -0.048 0.000 0.809 32 E CB 1.034 30.736 29.700 0.003 0.000 1.242 32 E HN 0.249 nan 8.360 nan 0.000 0.418 33 F N 1.096 121.085 119.950 0.066 0.000 2.507 33 F HA 0.474 5.002 4.527 0.001 0.000 0.325 33 F C -0.887 174.897 175.800 -0.027 0.000 1.116 33 F CA -0.495 57.605 58.000 0.167 0.000 0.930 33 F CB 0.916 40.027 39.000 0.185 0.000 1.146 33 F HN 0.327 nan 8.300 nan 0.000 0.447 34 F N 3.717 123.930 119.950 0.438 0.000 2.593 34 F HA 0.667 5.197 4.527 0.005 0.000 0.320 34 F C -0.482 175.534 175.800 0.361 0.000 1.060 34 F CA -0.921 57.274 58.000 0.324 0.000 0.940 34 F CB 1.904 41.031 39.000 0.212 0.000 1.268 34 F HN 0.090 nan 8.300 nan 0.000 0.475 35 I N 2.035 122.883 120.570 0.463 0.000 2.465 35 I HA 0.385 4.559 4.170 0.008 0.000 0.291 35 I C -0.623 175.652 176.117 0.262 0.000 1.014 35 I CA -1.055 60.378 61.300 0.222 0.000 1.093 35 I CB 2.008 40.007 38.000 -0.003 0.000 1.267 35 I HN 0.381 nan 8.210 nan 0.000 0.431 36 R N 6.138 126.743 120.500 0.174 0.000 2.248 36 R HA 0.419 4.764 4.340 0.008 0.000 0.328 36 R C -0.759 175.505 176.300 -0.060 0.000 1.067 36 R CA -0.211 55.921 56.100 0.053 0.000 0.924 36 R CB 0.314 30.649 30.300 0.058 0.000 1.013 36 R HN 0.505 nan 8.270 nan 0.000 0.454 37 V N 1.539 121.391 119.914 -0.103 0.000 3.302 37 V HA 0.629 4.753 4.120 0.008 0.000 0.304 37 V C 0.048 176.061 176.094 -0.134 0.000 1.209 37 V CA -1.224 61.021 62.300 -0.092 0.000 1.032 37 V CB 1.085 32.880 31.823 -0.047 0.000 1.219 37 V HN 0.724 nan 8.190 nan 0.000 0.469 38 R N 0.568 121.009 120.500 -0.099 0.000 2.316 38 R HA 0.221 4.566 4.340 0.008 0.000 0.314 38 R C -0.443 175.785 176.300 -0.120 0.000 1.069 38 R CA 0.653 56.692 56.100 -0.102 0.000 0.959 38 R CB -0.366 29.894 30.300 -0.067 0.000 0.987 38 R HN 0.969 nan 8.270 nan 0.000 0.446 39 D N 1.967 122.271 120.400 -0.159 0.000 3.068 39 D HA -0.154 4.490 4.640 0.008 0.000 0.218 39 D C 0.105 176.269 176.300 -0.226 0.000 1.145 39 D CA 1.456 55.358 54.000 -0.164 0.000 0.896 39 D CB -1.254 39.490 40.800 -0.093 0.000 1.105 39 D HN 0.893 nan 8.370 nan 0.000 0.423 40 G N -1.509 107.062 108.800 -0.382 0.000 2.368 40 G HA2 0.314 4.278 3.960 0.008 0.000 0.269 40 G HA3 0.314 4.278 3.960 0.008 0.000 0.269 40 G C -1.841 172.731 174.900 -0.546 0.000 1.291 40 G CA -0.449 44.360 45.100 -0.484 0.000 0.903 40 G HN 0.034 nan 8.290 nan 0.000 0.483 41 W N 0.362 121.697 121.300 0.058 0.000 3.033 41 W HA 0.704 5.366 4.660 0.004 0.000 0.336 41 W C -0.539 176.100 176.519 0.200 0.000 1.173 41 W CA -0.718 56.703 57.345 0.126 0.000 1.185 41 W CB 2.437 31.944 29.460 0.079 0.000 1.425 41 W HN 0.415 nan 8.180 nan 0.000 0.536 42 K N 1.863 122.557 120.400 0.490 0.000 2.482 42 K HA 0.249 4.574 4.320 0.008 0.000 0.251 42 K C -0.458 176.319 176.600 0.296 0.000 0.936 42 K CA -1.008 55.480 56.287 0.335 0.000 0.791 42 K CB 3.534 36.138 32.500 0.172 0.000 1.213 42 K HN 0.285 nan 8.250 nan 0.000 0.428 43 K N 2.717 123.166 120.400 0.082 0.000 2.326 43 K HA 0.121 4.445 4.320 0.008 0.000 0.275 43 K C -0.389 176.122 176.600 -0.149 0.000 1.018 43 K CA -0.556 55.474 56.287 -0.429 0.000 0.962 43 K CB 0.507 32.651 32.500 -0.594 0.000 0.953 43 K HN 0.362 nan 8.250 nan 0.000 0.475 44 L N 4.416 125.570 121.223 -0.115 0.000 2.319 44 L HA 0.099 4.443 4.340 0.008 0.000 0.280 44 L C -0.600 176.261 176.870 -0.015 0.000 1.099 44 L CA 0.272 55.121 54.840 0.016 0.000 0.828 44 L CB 1.127 43.252 42.059 0.110 0.000 1.150 44 L HN 0.569 nan 8.230 nan 0.000 0.442 45 Q N 6.465 126.264 119.800 -0.001 0.000 2.296 45 Q HA 0.354 4.698 4.340 0.008 0.000 0.263 45 Q C -0.911 175.091 176.000 0.003 0.000 1.026 45 Q CA 0.242 56.043 55.803 -0.003 0.000 0.912 45 Q CB 0.939 29.678 28.738 0.002 0.000 1.198 45 Q HN 0.625 nan 8.270 nan 0.000 0.407 46 L N 0.647 121.875 121.223 0.008 0.000 2.333 46 L HA 0.685 5.029 4.340 0.008 0.000 0.269 46 L C 0.933 177.810 176.870 0.011 0.000 1.010 46 L CA -1.102 53.747 54.840 0.015 0.000 0.818 46 L CB 1.762 43.846 42.059 0.041 0.000 1.306 46 L HN 0.619 nan 8.230 nan 0.000 0.430 47 G N 0.036 108.841 108.800 0.009 0.000 2.508 47 G HA2 0.240 4.205 3.960 0.008 0.000 0.278 47 G HA3 0.240 4.205 3.960 0.008 0.000 0.278 47 G C -0.271 174.636 174.900 0.011 0.000 1.389 47 G CA -0.480 44.625 45.100 0.007 0.000 1.050 47 G HN 0.516 nan 8.290 nan 0.000 0.522 48 E N -0.830 119.375 120.200 0.009 0.000 2.418 48 E HA 0.020 4.375 4.350 0.008 0.000 0.261 48 E C -0.121 176.486 176.600 0.012 0.000 1.070 48 E CA -0.383 56.023 56.400 0.010 0.000 0.931 48 E CB 1.393 31.097 29.700 0.007 0.000 0.954 48 E HN 0.228 nan 8.360 nan 0.000 0.439 49 L N 3.491 124.723 121.223 0.014 0.000 2.361 49 L HA 0.183 4.527 4.340 0.008 0.000 0.278 49 L C -0.302 176.575 176.870 0.012 0.000 1.113 49 L CA 0.357 55.206 54.840 0.016 0.000 0.849 49 L CB 0.048 42.118 42.059 0.019 0.000 1.155 49 L HN 0.354 nan 8.230 nan 0.000 0.452 50 I N 8.293 128.869 120.570 0.010 0.000 2.297 50 I HA 0.279 4.454 4.170 0.008 0.000 0.291 50 I C -1.584 174.537 176.117 0.007 0.000 1.033 50 I CA -1.690 59.614 61.300 0.007 0.000 1.253 50 I CB 0.714 38.716 38.000 0.003 0.000 1.396 50 I HN 0.607 nan 8.210 nan 0.000 0.476 51 P HA 0.180 nan 4.420 nan 0.000 0.272 51 P C -0.349 176.954 177.300 0.005 0.000 1.223 51 P CA -0.367 62.737 63.100 0.007 0.000 0.784 51 P CB 0.994 32.698 31.700 0.006 0.000 0.923 52 I N 2.822 123.395 120.570 0.005 0.000 2.618 52 I HA 0.046 4.220 4.170 0.008 0.000 0.284 52 I C -1.671 174.447 176.117 0.002 0.000 1.146 52 I CA -2.059 59.243 61.300 0.003 0.000 1.425 52 I CB -1.060 36.942 38.000 0.003 0.000 1.383 52 I HN 0.242 nan 8.210 nan 0.000 0.562 53 P HA 0.043 nan 4.420 nan 0.000 0.255 53 P C -0.093 177.208 177.300 0.001 0.000 1.173 53 P CA 0.289 63.389 63.100 0.000 0.000 0.780 53 P CB 0.323 32.022 31.700 -0.001 0.000 0.758 54 A N 0.000 122.821 122.820 0.001 0.000 0.000 54 A HA 0.000 4.325 4.320 0.008 0.000 0.000 54 A CA 0.000 52.038 52.037 0.001 0.000 0.000 54 A CB 0.000 19.001 19.000 0.002 0.000 0.000 54 A HN 0.000 nan 8.150 nan 0.000 0.000