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 1bfy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKYTCTVCG YIYNPEDGDP DNGVNPGTDF KDIPDDWVCP LCGVGKDQFE DATA SEQUENCE EVEE 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 M HA 0.000 4.575 4.480 0.159 0.000 0.227 1 M C 0.000 176.459 176.300 0.265 0.000 1.140 1 M CA 0.000 55.440 55.300 0.233 0.000 0.988 1 M CB 0.000 32.717 32.600 0.195 0.000 1.302 2 K N -2.265 118.226 120.400 0.151 0.000 0.828 2 K HA -0.383 3.966 4.320 0.048 0.000 0.748 2 K C -0.574 176.084 176.600 0.097 0.000 2.472 2 K CA 1.168 57.490 56.287 0.059 0.000 1.651 2 K CB -0.133 32.333 32.500 -0.056 0.000 2.739 2 K HN 0.048 8.374 8.250 0.127 0.000 0.233 3 K N -2.955 117.449 120.400 0.007 0.000 2.132 3 K HA 0.262 4.862 4.320 0.309 -0.094 0.240 3 K C 0.298 176.819 176.600 -0.130 0.000 1.036 3 K CA 0.417 56.762 56.287 0.098 0.000 0.888 3 K CB 1.164 33.695 32.500 0.051 0.000 1.071 3 K HN -0.112 8.113 8.250 -0.042 0.000 0.502 4 Y N -3.080 117.367 120.300 0.244 0.000 2.544 4 Y HA 0.549 5.295 4.550 0.065 -0.157 0.342 4 Y C -0.068 175.942 175.900 0.184 0.000 1.062 4 Y CA -0.927 57.253 58.100 0.134 0.000 1.023 4 Y CB 4.818 43.212 38.460 -0.109 0.000 1.308 4 Y HN 0.591 9.132 8.280 0.437 0.000 0.457 5 T N 0.199 114.892 114.554 0.231 0.000 2.734 5 T HA -0.106 4.374 4.350 0.216 0.000 0.314 5 T C 0.075 174.977 174.700 0.337 0.000 1.057 5 T CA 0.166 62.406 62.100 0.234 0.000 1.047 5 T CB 0.661 69.618 68.868 0.149 0.000 0.991 5 T HN 0.595 8.820 8.240 0.158 0.110 0.540 6 C N 0.834 120.326 119.300 0.319 0.000 6.923 6 C HA -0.090 4.627 4.460 0.428 0.000 0.287 6 C C 0.814 175.962 174.990 0.263 0.000 1.219 6 C CA 1.515 60.732 59.018 0.332 0.000 1.955 6 C CB -0.044 27.870 27.740 0.291 0.000 1.921 6 C HN 0.082 8.469 8.230 0.260 0.000 0.357 7 T N -4.781 109.883 114.554 0.184 0.000 3.676 7 T HA 0.009 4.429 4.350 0.117 0.000 0.305 7 T C -0.456 174.300 174.700 0.094 0.000 0.871 7 T CA 1.824 64.002 62.100 0.130 0.000 1.057 7 T CB -0.089 68.858 68.868 0.131 0.000 1.136 7 T HN -0.264 8.080 8.240 0.174 0.000 0.560 8 V N 1.380 121.352 119.914 0.097 0.000 3.110 8 V HA 0.294 4.453 4.120 0.065 0.000 0.233 8 V C 1.156 177.298 176.094 0.080 0.000 1.550 8 V CA 0.982 63.326 62.300 0.074 0.000 1.186 8 V CB 1.499 33.355 31.823 0.055 0.000 1.052 8 V HN -0.166 8.094 8.190 0.117 0.000 0.452 9 C N -0.348 119.012 119.300 0.100 0.000 2.429 9 C HA -0.001 4.506 4.460 0.079 0.000 0.277 9 C C 0.901 175.957 174.990 0.110 0.000 1.262 9 C CA 0.788 59.869 59.018 0.105 0.000 1.733 9 C CB -0.072 27.742 27.740 0.124 0.000 2.010 9 C HN -0.261 8.035 8.230 0.110 0.000 0.483 10 G N 1.411 110.293 108.800 0.136 0.000 2.455 10 G HA2 -0.277 3.742 3.960 0.098 0.000 0.169 10 G HA3 -0.277 3.714 3.960 0.052 0.000 0.169 10 G C -1.523 173.429 174.900 0.087 0.000 1.074 10 G CA -0.479 44.679 45.100 0.096 0.000 0.796 10 G HN -0.202 8.191 8.290 0.171 0.000 0.489 11 Y N 0.524 120.895 120.300 0.118 0.000 2.854 11 Y HA 0.066 4.684 4.550 0.114 0.000 0.330 11 Y C -1.274 174.751 175.900 0.208 0.000 1.037 11 Y CA -1.933 56.253 58.100 0.143 0.000 1.263 11 Y CB 0.223 38.769 38.460 0.142 0.000 1.120 11 Y HN -0.259 8.211 8.280 0.317 0.000 0.532 12 I N 5.041 125.747 120.570 0.226 0.000 2.668 12 I HA -0.292 4.225 4.170 0.328 -0.150 0.285 12 I C -0.520 175.818 176.117 0.369 0.000 1.168 12 I CA 0.289 61.751 61.300 0.270 0.000 1.424 12 I CB 0.278 38.357 38.000 0.131 0.000 1.377 12 I HN 0.114 8.354 8.210 0.049 0.000 0.560 13 Y N 9.700 130.236 120.300 0.394 0.000 2.319 13 Y HA -0.073 4.684 4.550 0.345 0.000 0.328 13 Y C -2.121 173.944 175.900 0.276 0.000 1.133 13 Y CA 0.268 58.594 58.100 0.376 0.000 1.265 13 Y CB 2.175 40.945 38.460 0.517 0.000 1.218 13 Y HN 0.622 9.284 8.280 0.637 0.000 0.508 14 N N 6.539 124.903 118.700 -0.560 0.000 2.483 14 N HA 0.446 5.155 4.740 -0.052 0.000 0.267 14 N C -1.741 173.446 175.510 -0.540 0.000 0.998 14 N CA -4.170 48.684 53.050 -0.326 0.000 0.918 14 N CB 1.456 39.845 38.487 -0.164 0.000 1.215 14 N HN 0.407 8.243 8.380 -0.907 0.000 0.500 15 P HA -0.016 4.442 4.420 0.062 0.000 0.217 15 P C 1.382 178.665 177.300 -0.028 0.000 1.151 15 P CA 2.010 65.149 63.100 0.065 0.000 0.828 15 P CB 0.902 32.772 31.700 0.284 0.000 0.788 16 E N -2.969 117.215 120.200 -0.025 0.000 2.160 16 E HA -0.288 4.057 4.350 -0.008 0.000 0.195 16 E C 1.039 177.607 176.600 -0.054 0.000 0.991 16 E CA 2.477 58.862 56.400 -0.025 0.000 0.810 16 E CB -0.735 28.958 29.700 -0.013 0.000 0.742 16 E HN -0.537 7.992 8.360 -0.012 -0.177 0.466 17 D N -4.139 116.200 120.400 -0.101 0.000 2.240 17 D HA 0.040 4.642 4.640 -0.064 0.000 0.206 17 D C 0.837 177.062 176.300 -0.125 0.000 0.963 17 D CA 0.354 54.292 54.000 -0.103 0.000 0.863 17 D CB 0.933 41.666 40.800 -0.112 0.000 0.973 17 D HN -0.664 7.479 8.370 -0.140 0.142 0.501 18 G N -0.345 108.333 108.800 -0.205 0.000 2.601 18 G HA2 -0.399 3.450 3.960 -0.186 0.000 0.261 18 G HA3 -0.399 3.637 3.960 -0.094 -0.132 0.261 18 G C -1.468 173.307 174.900 -0.208 0.000 1.289 18 G CA -0.135 44.851 45.100 -0.190 0.000 0.920 18 G HN -0.095 7.825 8.290 -0.275 0.204 0.571 19 D N -0.187 120.172 120.400 -0.067 0.000 2.772 19 D HA 0.494 5.155 4.640 0.035 0.000 0.326 19 D C -0.723 175.611 176.300 0.057 0.000 1.207 19 D CA -1.701 52.326 54.000 0.045 0.000 0.777 19 D CB 0.321 41.258 40.800 0.229 0.000 1.169 19 D HN 0.014 8.224 8.370 -0.063 0.122 0.506 20 P HA -0.077 4.466 4.420 0.005 -0.120 0.218 20 P C 0.465 177.789 177.300 0.039 0.000 1.149 20 P CA 1.882 64.991 63.100 0.016 0.000 0.817 20 P CB 0.153 31.853 31.700 0.000 0.000 0.785 21 D N -3.250 117.179 120.400 0.049 0.000 2.221 21 D HA -0.211 4.450 4.640 0.034 0.000 0.204 21 D C 0.905 177.243 176.300 0.063 0.000 0.982 21 D CA 2.415 56.444 54.000 0.048 0.000 0.857 21 D CB -0.644 40.184 40.800 0.046 0.000 0.934 21 D HN 0.310 8.689 8.370 0.048 0.020 0.475 22 N N -4.299 114.470 118.700 0.115 0.000 2.414 22 N HA 0.005 4.798 4.740 0.088 0.000 0.177 22 N C 0.336 175.969 175.510 0.206 0.000 1.062 22 N CA 0.544 53.695 53.050 0.168 0.000 0.890 22 N CB 2.268 40.939 38.487 0.307 0.000 1.070 22 N HN -0.223 8.073 8.380 0.132 0.163 0.454 23 G N -1.855 107.040 108.800 0.158 0.000 2.456 23 G HA2 -0.181 3.811 3.960 0.053 0.000 0.208 23 G HA3 -0.181 3.851 3.960 0.119 0.000 0.208 23 G C -1.587 173.315 174.900 0.003 0.000 1.004 23 G CA -0.281 44.873 45.100 0.090 0.000 0.791 23 G HN -0.051 8.209 8.290 0.127 0.106 0.537 24 V N 2.393 122.273 119.914 -0.056 0.000 2.334 24 V HA 0.107 4.104 4.120 -0.205 0.000 0.281 24 V C -1.080 174.955 176.094 -0.098 0.000 1.016 24 V CA -1.268 60.921 62.300 -0.185 0.000 0.832 24 V CB 1.035 32.593 31.823 -0.442 0.000 0.999 24 V HN -0.048 8.038 8.190 0.015 0.112 0.439 25 N N 8.710 127.361 118.700 -0.082 0.000 2.381 25 N HA 0.065 4.782 4.740 -0.039 0.000 0.241 25 N C -1.586 173.894 175.510 -0.050 0.000 1.279 25 N CA -0.005 53.014 53.050 -0.053 0.000 0.896 25 N CB 0.183 38.643 38.487 -0.045 0.000 1.118 25 N HN 0.302 8.624 8.380 -0.096 0.000 0.438 26 P HA -0.232 4.282 4.420 -0.052 -0.125 0.267 26 P C 0.687 177.972 177.300 -0.025 0.000 1.200 26 P CA 0.998 64.075 63.100 -0.038 0.000 0.772 26 P CB 0.155 31.836 31.700 -0.033 0.000 0.855 27 G N 1.636 110.428 108.800 -0.013 0.000 2.143 27 G HA2 -0.479 3.491 3.960 0.016 0.000 0.248 27 G HA3 -0.479 3.479 3.960 -0.003 0.000 0.248 27 G C -0.617 174.285 174.900 0.003 0.000 0.991 27 G CA 0.378 45.479 45.100 0.002 0.000 0.689 27 G HN 0.719 8.899 8.290 -0.018 0.099 0.522 28 T N 3.300 117.853 114.554 -0.001 0.000 2.729 28 T HA -0.046 4.270 4.350 -0.058 0.000 0.296 28 T C -1.016 173.675 174.700 -0.014 0.000 0.928 28 T CA 0.569 62.641 62.100 -0.046 0.000 1.045 28 T CB 0.446 69.242 68.868 -0.120 0.000 0.902 28 T HN -0.722 7.502 8.240 0.012 0.023 0.500 29 D N 7.954 128.336 120.400 -0.030 0.000 2.488 29 D HA -0.129 4.576 4.640 0.108 0.000 0.238 29 D C 0.668 176.844 176.300 -0.206 0.000 1.138 29 D CA 0.232 54.227 54.000 -0.008 0.000 0.873 29 D CB 1.002 41.806 40.800 0.006 0.000 1.183 29 D HN 0.275 8.621 8.370 -0.040 0.000 0.458 30 F N 6.722 126.447 119.950 -0.375 0.000 2.141 30 F HA -0.503 3.338 4.527 -1.143 0.000 0.300 30 F C 1.012 176.406 175.800 -0.677 0.000 1.079 30 F CA 3.975 61.473 58.000 -0.837 0.000 1.264 30 F CB 0.525 38.794 39.000 -1.218 0.000 1.011 30 F HN 0.692 9.049 8.300 0.094 0.000 0.487 31 K N -2.498 117.796 120.400 -0.178 0.000 2.057 31 K HA -0.351 3.947 4.320 -0.036 0.000 0.206 31 K C 1.350 177.858 176.600 -0.153 0.000 1.050 31 K CA 2.985 59.217 56.287 -0.091 0.000 0.935 31 K CB -0.551 31.956 32.500 0.011 0.000 0.715 31 K HN -0.220 8.282 8.250 -0.097 -0.310 0.439 32 D N -1.463 118.831 120.400 -0.177 0.000 2.312 32 D HA -0.153 4.419 4.640 -0.113 0.000 0.211 32 D C 0.451 176.601 176.300 -0.251 0.000 0.964 32 D CA 1.659 55.560 54.000 -0.165 0.000 0.877 32 D CB -0.084 40.641 40.800 -0.124 0.000 0.924 32 D HN -0.588 7.592 8.370 -0.166 0.090 0.515 33 I N 0.897 121.204 120.570 -0.438 0.000 2.826 33 I HA -0.136 3.718 4.170 -0.526 0.000 0.295 33 I C -1.617 174.314 176.117 -0.311 0.000 1.213 33 I CA -0.771 60.196 61.300 -0.555 0.000 1.436 33 I CB -0.400 36.962 38.000 -1.064 0.000 1.348 33 I HN -0.632 7.106 8.210 -0.539 0.148 0.570 34 P HA 0.110 4.490 4.420 -0.067 0.000 0.268 34 P C -0.485 176.815 177.300 0.000 0.000 1.205 34 P CA -0.406 62.654 63.100 -0.067 0.000 0.771 34 P CB 0.600 32.286 31.700 -0.023 0.000 0.858 35 D N 0.374 120.783 120.400 0.015 0.000 2.350 35 D HA -0.262 4.420 4.640 0.071 0.000 0.216 35 D C 0.600 176.937 176.300 0.061 0.000 0.968 35 D CA 2.301 56.331 54.000 0.051 0.000 0.894 35 D CB -0.060 40.767 40.800 0.046 0.000 0.909 35 D HN 0.425 8.795 8.370 0.001 0.000 0.520 36 D N -4.262 116.172 120.400 0.056 0.000 2.312 36 D HA -0.135 4.519 4.640 0.024 0.000 0.211 36 D C -0.252 176.090 176.300 0.070 0.000 0.964 36 D CA 0.349 54.377 54.000 0.046 0.000 0.877 36 D CB -0.426 40.394 40.800 0.033 0.000 0.924 36 D HN -0.138 8.211 8.370 0.048 0.049 0.515 37 W N 1.017 122.260 121.300 -0.095 0.000 2.202 37 W HA -0.045 4.561 4.660 -0.090 0.000 0.332 37 W C -1.922 174.537 176.519 -0.100 0.000 1.263 37 W CA 2.327 59.604 57.345 -0.113 0.000 1.223 37 W CB 0.910 30.266 29.460 -0.173 0.000 1.128 37 W HN -0.387 7.749 8.180 0.225 0.179 0.573 38 V N 4.760 124.048 119.914 -1.043 0.000 3.102 38 V HA 0.138 3.859 4.120 -0.666 0.000 0.312 38 V C -1.113 173.992 176.094 -1.648 0.000 1.135 38 V CA -1.960 59.760 62.300 -0.968 0.000 1.022 38 V CB 4.083 35.613 31.823 -0.488 0.000 1.056 38 V HN -0.212 7.113 8.190 -1.442 0.000 0.436 39 C N 3.614 122.320 119.300 -0.991 0.000 2.494 39 C HA -0.088 3.945 4.460 -0.711 0.000 0.399 39 C C 0.896 175.520 174.990 -0.611 0.000 1.388 39 C CA 1.137 59.746 59.018 -0.682 0.000 1.657 39 C CB -0.985 26.583 27.740 -0.287 0.000 2.585 39 C HN 0.399 8.264 8.230 -0.609 0.000 0.601 40 P HA -0.131 4.214 4.420 -0.321 -0.118 0.216 40 P C -1.400 175.691 177.300 -0.348 0.000 1.153 40 P CA 1.648 64.492 63.100 -0.427 0.000 0.848 40 P CB 0.572 31.969 31.700 -0.505 0.000 0.787 41 L N -2.492 118.508 121.223 -0.371 0.000 3.186 41 L HA 0.215 4.479 4.340 -0.127 0.000 0.317 41 L C -0.965 175.855 176.870 -0.083 0.000 1.296 41 L CA -0.768 53.976 54.840 -0.160 0.000 0.870 41 L CB -0.547 41.485 42.059 -0.044 0.000 1.302 41 L HN -0.528 7.376 8.230 -0.543 0.000 0.590 42 C N -0.789 118.437 119.300 -0.123 0.000 3.239 42 C HA 0.391 4.832 4.460 -0.032 0.000 0.329 42 C C -1.044 173.882 174.990 -0.107 0.000 1.252 42 C CA -0.715 58.263 59.018 -0.066 0.000 1.323 42 C CB 3.445 31.181 27.740 -0.007 0.000 1.663 42 C HN -0.197 7.915 8.230 -0.197 0.000 0.487 43 G N 4.200 112.959 108.800 -0.068 0.000 3.302 43 G HA2 0.265 4.160 3.960 -0.109 0.000 0.338 43 G HA3 0.265 4.191 3.960 -0.058 0.000 0.338 43 G C -1.788 173.083 174.900 -0.050 0.000 1.405 43 G CA 0.314 45.369 45.100 -0.074 0.000 1.090 43 G HN 0.404 8.672 8.290 -0.037 0.000 0.482 44 V N 2.327 122.206 119.914 -0.059 0.000 3.474 44 V HA 0.216 4.329 4.120 -0.012 0.000 0.195 44 V C -0.980 175.102 176.094 -0.019 0.000 1.431 44 V CA -0.684 61.604 62.300 -0.020 0.000 1.268 44 V CB 1.412 33.243 31.823 0.013 0.000 1.195 44 V HN -0.125 8.005 8.190 -0.101 0.000 0.542 45 G N 0.543 109.313 108.800 -0.050 0.000 2.617 45 G HA2 -0.298 3.593 3.960 -0.115 0.000 0.686 45 G HA3 -0.298 3.664 3.960 0.004 0.000 0.686 45 G C -1.934 173.016 174.900 0.083 0.000 1.214 45 G CA -0.584 44.499 45.100 -0.029 0.000 0.796 45 G HN -0.727 7.514 8.290 -0.082 0.000 0.654 46 K N 1.115 121.608 120.400 0.156 0.000 2.361 46 K HA -0.181 4.405 4.320 0.445 0.000 0.283 46 K C -1.597 175.276 176.600 0.454 0.000 1.078 46 K CA 0.808 57.310 56.287 0.358 0.000 1.041 46 K CB -0.290 32.395 32.500 0.308 0.000 0.932 46 K HN 0.079 8.393 8.250 0.106 0.000 0.462 47 D N 2.893 123.614 120.400 0.536 0.000 2.648 47 D HA 0.031 4.943 4.640 0.453 0.000 0.244 47 D C -1.398 175.042 176.300 0.234 0.000 1.244 47 D CA -0.342 53.884 54.000 0.377 0.000 0.772 47 D CB 2.997 43.900 40.800 0.171 0.000 1.379 47 D HN -0.441 8.245 8.370 0.526 0.000 0.428 48 Q N -0.723 118.986 119.800 -0.151 0.000 2.423 48 Q HA -0.318 3.799 4.340 -0.372 0.000 0.332 48 Q C -1.805 174.123 176.000 -0.121 0.000 1.355 48 Q CA 1.091 56.766 55.803 -0.214 0.000 0.947 48 Q CB -0.995 27.703 28.738 -0.065 0.000 1.189 48 Q HN 0.281 8.436 8.270 -0.191 0.000 0.418 49 F N -4.576 115.337 119.950 -0.062 0.000 2.385 49 F HA 0.787 5.461 4.527 -0.028 -0.163 0.360 49 F C -0.188 175.604 175.800 -0.013 0.000 1.122 49 F CA -3.396 54.532 58.000 -0.121 0.000 1.090 49 F CB 0.465 39.121 39.000 -0.573 0.000 1.150 49 F HN -0.361 7.097 8.300 -1.404 0.000 0.472 50 E N 4.198 124.478 120.200 0.134 0.000 2.313 50 E HA 0.113 4.489 4.350 0.043 0.000 0.272 50 E C -0.757 175.859 176.600 0.028 0.000 1.038 50 E CA -0.917 55.527 56.400 0.073 0.000 0.863 50 E CB 2.127 31.836 29.700 0.016 0.000 1.060 50 E HN 0.476 8.920 8.360 0.140 0.000 0.402 51 E N 2.887 122.989 120.200 -0.162 0.000 2.338 51 E HA 0.056 3.633 4.350 -1.508 -0.132 0.272 51 E C -0.442 175.956 176.600 -0.338 0.000 1.029 51 E CA 0.110 56.133 56.400 -0.628 0.000 0.872 51 E CB 1.179 30.622 29.700 -0.429 0.000 1.015 51 E HN 0.298 8.621 8.360 -0.062 0.000 0.417 52 V N 6.823 126.526 119.914 -0.352 0.000 2.304 52 V HA 0.095 4.148 4.120 -0.112 0.000 0.269 52 V C -0.225 175.789 176.094 -0.134 0.000 1.036 52 V CA -0.863 61.340 62.300 -0.161 0.000 0.840 52 V CB 0.800 32.570 31.823 -0.089 0.000 1.036 52 V HN 0.769 8.508 8.190 -0.546 0.123 0.466 53 E N 7.721 127.864 120.200 -0.095 0.000 2.323 53 E HA -0.107 4.200 4.350 -0.072 0.000 0.313 53 E C -0.595 175.979 176.600 -0.043 0.000 1.236 53 E CA -0.607 55.754 56.400 -0.065 0.000 1.333 53 E CB -1.555 28.114 29.700 -0.051 0.000 1.138 53 E HN 0.519 8.826 8.360 -0.088 0.000 0.492 54 E N 0.000 120.176 120.200 -0.040 0.000 2.725 54 E HA 0.000 4.338 4.350 -0.021 0.000 0.291 54 E CA 0.000 56.386 56.400 -0.024 0.000 0.976 54 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 54 E HN 0.000 8.256 8.360 -0.054 0.072 0.440