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 2xf6_1_A DATA FIRST_RESID 2 DATA SEQUENCE SESLLYGYFL DSWLDGTASE ELLRVAVNAG DLTQEEADKI MSYPWGAWND 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.568 174.600 -0.054 0.000 1.055 2 S CA 0.000 58.174 58.200 -0.044 0.000 1.107 2 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 3 E N 1.176 121.327 120.200 -0.082 0.000 2.371 3 E HA 0.536 4.890 4.350 0.006 0.000 0.257 3 E C -0.488 176.117 176.600 0.008 0.000 1.134 3 E CA -0.754 55.587 56.400 -0.098 0.000 0.919 3 E CB 0.462 30.005 29.700 -0.261 0.000 1.025 3 E HN 0.519 nan 8.360 nan 0.000 0.438 4 S N 1.151 116.890 115.700 0.064 0.000 2.568 4 S HA -0.050 4.424 4.470 0.006 0.000 0.282 4 S C 1.080 175.770 174.600 0.151 0.000 1.338 4 S CA -0.472 57.796 58.200 0.114 0.000 1.045 4 S CB 0.661 63.954 63.200 0.155 0.000 0.873 4 S HN 0.609 nan 8.310 nan 0.000 0.516 5 L N 2.803 124.094 121.223 0.115 0.000 2.081 5 L HA -0.106 4.238 4.340 0.006 0.000 0.212 5 L C 1.295 178.244 176.870 0.131 0.000 1.080 5 L CA 1.616 56.514 54.840 0.098 0.000 0.754 5 L CB -0.127 41.966 42.059 0.055 0.000 0.893 5 L HN 0.656 nan 8.230 nan 0.000 0.433 6 L N -1.499 119.836 121.223 0.187 0.000 2.685 6 L HA -0.030 4.314 4.340 0.006 0.000 0.233 6 L C 1.583 178.669 176.870 0.361 0.000 1.173 6 L CA -0.273 54.695 54.840 0.214 0.000 0.961 6 L CB -0.394 41.790 42.059 0.208 0.000 1.217 6 L HN 0.254 nan 8.230 nan 0.000 0.478 7 Y N 1.295 121.720 120.300 0.208 0.000 2.114 7 Y HA -0.194 4.358 4.550 0.003 0.000 0.284 7 Y C 2.289 178.272 175.900 0.138 0.000 1.143 7 Y CA 1.886 60.095 58.100 0.182 0.000 1.135 7 Y CB -0.219 38.302 38.460 0.102 0.000 0.980 7 Y HN 0.169 nan 8.280 nan 0.000 0.499 8 G N -1.328 107.586 108.800 0.190 0.000 2.432 8 G HA2 -0.348 3.616 3.960 0.006 0.000 0.219 8 G HA3 -0.348 3.616 3.960 0.006 0.000 0.219 8 G C 1.526 176.429 174.900 0.005 0.000 1.135 8 G CA 0.963 46.106 45.100 0.072 0.000 0.767 8 G HN 0.596 nan 8.290 nan 0.000 0.550 9 Y N 0.567 120.805 120.300 -0.104 0.000 2.163 9 Y HA 0.033 4.575 4.550 -0.013 0.000 0.288 9 Y C 2.211 177.956 175.900 -0.258 0.000 1.136 9 Y CA 1.274 59.245 58.100 -0.215 0.000 1.147 9 Y CB -0.237 38.020 38.460 -0.337 0.000 0.987 9 Y HN 0.139 nan 8.280 nan 0.000 0.509 10 F N -0.788 119.083 119.950 -0.132 0.000 2.325 10 F HA -0.076 4.465 4.527 0.025 0.000 0.299 10 F C 2.049 177.677 175.800 -0.287 0.000 1.090 10 F CA 0.765 58.630 58.000 -0.224 0.000 1.392 10 F CB -0.723 38.226 39.000 -0.085 0.000 1.053 10 F HN 0.177 nan 8.300 nan 0.000 0.521 11 L N 0.351 121.422 121.223 -0.252 0.000 2.109 11 L HA -0.159 4.185 4.340 0.006 0.000 0.207 11 L C 1.910 178.611 176.870 -0.282 0.000 1.086 11 L CA 1.873 56.476 54.840 -0.395 0.000 0.760 11 L CB -0.957 40.720 42.059 -0.638 0.000 0.910 11 L HN 0.062 nan 8.230 nan 0.000 0.437 12 D N -1.187 119.078 120.400 -0.225 0.000 2.144 12 D HA -0.187 4.457 4.640 0.006 0.000 0.200 12 D C 2.253 178.430 176.300 -0.205 0.000 0.978 12 D CA 1.364 55.269 54.000 -0.158 0.000 0.833 12 D CB 0.024 40.776 40.800 -0.079 0.000 0.961 12 D HN 0.529 nan 8.370 nan 0.000 0.470 13 S N -0.831 114.721 115.700 -0.247 0.000 2.423 13 S HA -0.137 4.336 4.470 0.006 0.000 0.231 13 S C 2.107 176.633 174.600 -0.124 0.000 1.014 13 S CA 0.303 58.377 58.200 -0.208 0.000 0.965 13 S CB -0.938 62.111 63.200 -0.253 0.000 0.785 13 S HN 0.550 nan 8.310 nan 0.000 0.495 14 W N 2.049 123.187 121.300 -0.270 0.000 2.443 14 W HA 0.127 4.787 4.660 0.001 0.000 0.296 14 W C 1.534 177.741 176.519 -0.520 0.000 1.202 14 W CA 0.462 57.650 57.345 -0.263 0.000 1.312 14 W CB -0.208 29.161 29.460 -0.152 0.000 1.120 14 W HN 0.321 nan 8.180 nan 0.000 0.536 15 L N 0.401 121.365 121.223 -0.432 0.000 2.217 15 L HA -0.159 4.185 4.340 0.006 0.000 0.211 15 L C 1.791 178.160 176.870 -0.836 0.000 1.107 15 L CA 1.528 55.872 54.840 -0.827 0.000 0.783 15 L CB -0.747 40.545 42.059 -1.278 0.000 0.919 15 L HN -0.174 nan 8.230 nan 0.000 0.442 16 D N -0.223 119.863 120.400 -0.523 0.000 2.340 16 D HA 0.044 4.688 4.640 0.006 0.000 0.220 16 D C 1.482 177.508 176.300 -0.455 0.000 1.039 16 D CA 0.778 54.612 54.000 -0.277 0.000 0.866 16 D CB 0.240 41.002 40.800 -0.064 0.000 0.913 16 D HN 0.245 nan 8.370 nan 0.000 0.523 17 G N -0.135 108.170 108.800 -0.826 0.000 2.143 17 G HA2 -0.348 3.616 3.960 0.006 0.000 0.248 17 G HA3 -0.348 3.616 3.960 0.006 0.000 0.248 17 G C 1.196 175.781 174.900 -0.526 0.000 0.991 17 G CA 1.146 45.513 45.100 -1.222 0.000 0.689 17 G HN 0.460 nan 8.290 nan 0.000 0.522 18 T N -2.871 111.513 114.554 -0.282 0.000 3.031 18 T HA 0.624 4.978 4.350 0.006 0.000 0.254 18 T C 1.453 176.192 174.700 0.065 0.000 1.060 18 T CA 1.490 63.550 62.100 -0.066 0.000 1.135 18 T CB 0.324 69.151 68.868 -0.069 0.000 0.896 18 T HN 1.595 nan 8.240 nan 0.000 0.472 19 A N 1.939 124.818 122.820 0.098 0.000 2.302 19 A HA 0.705 5.029 4.320 0.006 0.000 0.285 19 A C 0.562 178.399 177.584 0.421 0.000 1.105 19 A CA -0.445 51.749 52.037 0.261 0.000 0.816 19 A CB 0.664 19.860 19.000 0.326 0.000 1.067 19 A HN 0.663 nan 8.150 nan 0.000 0.489 20 S N -0.192 115.716 115.700 0.345 0.000 2.726 20 S HA 0.429 4.902 4.470 0.006 0.000 0.308 20 S C 0.742 175.565 174.600 0.372 0.000 1.115 20 S CA -0.055 58.316 58.200 0.285 0.000 0.965 20 S CB 1.256 64.530 63.200 0.122 0.000 1.145 20 S HN 0.772 nan 8.310 nan 0.000 0.532 21 E N 0.378 120.752 120.200 0.291 0.000 2.077 21 E HA -0.213 4.141 4.350 0.006 0.000 0.193 21 E C 1.784 178.434 176.600 0.084 0.000 0.989 21 E CA 1.323 57.843 56.400 0.200 0.000 0.800 21 E CB -0.131 29.640 29.700 0.118 0.000 0.746 21 E HN 0.805 nan 8.360 nan 0.000 0.452 22 E N 0.310 120.550 120.200 0.067 0.000 2.051 22 E HA -0.195 4.159 4.350 0.006 0.000 0.192 22 E C 2.242 178.861 176.600 0.031 0.000 0.991 22 E CA 0.603 57.023 56.400 0.035 0.000 0.799 22 E CB -0.071 29.647 29.700 0.031 0.000 0.748 22 E HN 0.245 nan 8.360 nan 0.000 0.449 23 L N 1.320 122.583 121.223 0.067 0.000 2.012 23 L HA -0.201 4.143 4.340 0.006 0.000 0.210 23 L C 2.327 179.176 176.870 -0.034 0.000 1.073 23 L CA 1.543 56.421 54.840 0.064 0.000 0.748 23 L CB -0.893 41.252 42.059 0.144 0.000 0.891 23 L HN 0.329 nan 8.230 nan 0.000 0.431 24 L N -0.668 120.528 121.223 -0.045 0.000 2.131 24 L HA -0.231 4.113 4.340 0.006 0.000 0.210 24 L C 2.770 179.527 176.870 -0.189 0.000 1.092 24 L CA 1.134 55.859 54.840 -0.191 0.000 0.759 24 L CB -0.426 41.540 42.059 -0.155 0.000 0.903 24 L HN 0.294 nan 8.230 nan 0.000 0.435 25 R N -0.837 119.603 120.500 -0.101 0.000 2.119 25 R HA -0.058 4.285 4.340 0.006 0.000 0.222 25 R C 2.236 178.492 176.300 -0.073 0.000 1.088 25 R CA 0.753 56.805 56.100 -0.080 0.000 0.984 25 R CB -0.297 29.976 30.300 -0.045 0.000 0.884 25 R HN 0.169 nan 8.270 nan 0.000 0.447 26 V N 1.237 121.115 119.914 -0.061 0.000 2.407 26 V HA -0.247 3.877 4.120 0.006 0.000 0.248 26 V C 2.426 178.477 176.094 -0.072 0.000 1.055 26 V CA 2.053 64.329 62.300 -0.041 0.000 1.049 26 V CB -0.639 31.181 31.823 -0.004 0.000 0.662 26 V HN 0.384 nan 8.190 nan 0.000 0.455 27 A N -0.457 122.260 122.820 -0.171 0.000 1.969 27 A HA -0.102 4.221 4.320 0.006 0.000 0.218 27 A C 2.374 179.855 177.584 -0.172 0.000 1.169 27 A CA 1.704 53.584 52.037 -0.262 0.000 0.635 27 A CB -0.495 18.033 19.000 -0.785 0.000 0.810 27 A HN 0.334 nan 8.150 nan 0.000 0.445 28 V N 0.785 120.609 119.914 -0.150 0.000 2.307 28 V HA -0.247 3.877 4.120 0.006 0.000 0.245 28 V C 2.464 178.527 176.094 -0.050 0.000 1.045 28 V CA 2.229 64.476 62.300 -0.088 0.000 1.024 28 V CB -0.993 30.782 31.823 -0.080 0.000 0.651 28 V HN 0.641 nan 8.190 nan 0.000 0.449 29 N N 0.592 119.265 118.700 -0.045 0.000 2.094 29 N HA -0.175 4.569 4.740 0.006 0.000 0.191 29 N C 1.690 177.192 175.510 -0.013 0.000 1.023 29 N CA 1.897 54.933 53.050 -0.024 0.000 0.857 29 N CB -0.368 38.107 38.487 -0.020 0.000 1.013 29 N HN 0.465 nan 8.380 nan 0.000 0.426 30 A N -1.109 121.703 122.820 -0.013 0.000 2.014 30 A HA 0.269 4.593 4.320 0.006 0.000 0.218 30 A C 1.591 179.184 177.584 0.014 0.000 1.163 30 A CA 1.409 53.451 52.037 0.008 0.000 0.652 30 A CB -0.625 18.389 19.000 0.024 0.000 0.808 30 A HN 0.537 nan 8.150 nan 0.000 0.449 31 G N -1.022 107.780 108.800 0.004 0.000 2.141 31 G HA2 -0.211 3.753 3.960 0.006 0.000 0.231 31 G HA3 -0.211 3.753 3.960 0.006 0.000 0.231 31 G C 0.288 175.211 174.900 0.037 0.000 0.984 31 G CA 0.557 45.666 45.100 0.015 0.000 0.660 31 G HN 0.419 nan 8.290 nan 0.000 0.525 32 D N -0.169 120.260 120.400 0.048 0.000 2.348 32 D HA 0.242 4.886 4.640 0.006 0.000 0.211 32 D C 1.212 177.585 176.300 0.121 0.000 0.998 32 D CA 0.724 54.798 54.000 0.122 0.000 0.873 32 D CB 0.578 41.515 40.800 0.228 0.000 0.925 32 D HN 0.494 nan 8.370 nan 0.000 0.524 33 L N -0.148 121.087 121.223 0.019 0.000 2.434 33 L HA 0.257 4.601 4.340 0.006 0.000 0.260 33 L C 0.156 177.030 176.870 0.006 0.000 0.983 33 L CA -0.827 54.027 54.840 0.025 0.000 0.820 33 L CB 2.418 44.429 42.059 -0.081 0.000 1.361 33 L HN -0.196 nan 8.230 nan 0.000 0.410 34 T N -2.384 112.187 114.554 0.029 0.000 2.882 34 T HA 0.125 4.479 4.350 0.006 0.000 0.287 34 T C 0.613 175.309 174.700 -0.007 0.000 1.014 34 T CA -0.377 61.728 62.100 0.007 0.000 1.049 34 T CB 1.666 70.538 68.868 0.008 0.000 1.001 34 T HN 0.609 nan 8.240 nan 0.000 0.525 35 Q N 0.676 120.465 119.800 -0.018 0.000 2.096 35 Q HA -0.155 4.189 4.340 0.006 0.000 0.204 35 Q C 1.895 177.882 176.000 -0.022 0.000 0.982 35 Q CA 2.084 57.870 55.803 -0.028 0.000 0.850 35 Q CB -0.582 28.141 28.738 -0.025 0.000 0.901 35 Q HN 0.882 nan 8.270 nan 0.000 0.422 36 E N 0.215 120.409 120.200 -0.009 0.000 2.110 36 E HA -0.162 4.192 4.350 0.006 0.000 0.193 36 E C 1.877 178.491 176.600 0.024 0.000 0.988 36 E CA 1.428 57.826 56.400 -0.003 0.000 0.804 36 E CB -0.081 29.614 29.700 -0.008 0.000 0.745 36 E HN 0.532 nan 8.360 nan 0.000 0.458 37 E N 0.230 120.462 120.200 0.053 0.000 2.106 37 E HA -0.116 4.237 4.350 0.006 0.000 0.192 37 E C 2.055 178.727 176.600 0.121 0.000 0.984 37 E CA 0.858 57.364 56.400 0.177 0.000 0.806 37 E CB -0.121 29.732 29.700 0.254 0.000 0.750 37 E HN 0.286 nan 8.360 nan 0.000 0.458 38 A N 1.633 124.447 122.820 -0.008 0.000 1.902 38 A HA -0.212 4.112 4.320 0.006 0.000 0.217 38 A C 1.718 179.210 177.584 -0.154 0.000 1.181 38 A CA 1.634 53.598 52.037 -0.121 0.000 0.623 38 A CB -0.295 18.625 19.000 -0.133 0.000 0.818 38 A HN 0.097 nan 8.150 nan 0.000 0.443 39 D N -0.677 119.672 120.400 -0.085 0.000 2.178 39 D HA -0.111 4.533 4.640 0.006 0.000 0.202 39 D C 1.890 178.157 176.300 -0.055 0.000 0.974 39 D CA 1.436 55.388 54.000 -0.081 0.000 0.841 39 D CB -0.117 40.656 40.800 -0.046 0.000 0.953 39 D HN 0.592 nan 8.370 nan 0.000 0.478 40 K N 0.714 121.122 120.400 0.012 0.000 2.057 40 K HA -0.047 4.277 4.320 0.006 0.000 0.206 40 K C 2.181 178.863 176.600 0.135 0.000 1.050 40 K CA 0.678 57.023 56.287 0.096 0.000 0.935 40 K CB -0.103 32.515 32.500 0.197 0.000 0.715 40 K HN 0.014 nan 8.250 nan 0.000 0.439 41 I N 0.705 121.262 120.570 -0.021 0.000 2.286 41 I HA -0.267 3.907 4.170 0.006 0.000 0.248 41 I C 2.243 178.022 176.117 -0.563 0.000 1.115 41 I CA 1.250 62.386 61.300 -0.274 0.000 1.392 41 I CB -0.115 37.595 38.000 -0.484 0.000 1.065 41 I HN 0.264 nan 8.210 nan 0.000 0.418 42 M N -0.160 119.071 119.600 -0.614 0.000 2.557 42 M HA -0.099 4.384 4.480 0.006 0.000 0.259 42 M C 2.301 178.553 176.300 -0.079 0.000 1.086 42 M CA 1.097 56.022 55.300 -0.625 0.000 1.096 42 M CB -0.280 32.037 32.600 -0.471 0.000 1.424 42 M HN 0.314 nan 8.290 nan 0.000 0.488 43 S N -0.509 115.178 115.700 -0.021 0.000 2.522 43 S HA -0.024 4.450 4.470 0.006 0.000 0.227 43 S C 0.413 175.029 174.600 0.027 0.000 0.986 43 S CA -0.046 58.158 58.200 0.007 0.000 0.929 43 S CB -0.220 62.951 63.200 -0.048 0.000 0.769 43 S HN 0.366 nan 8.310 nan 0.000 0.529 44 Y N 2.267 122.612 120.300 0.076 0.000 2.301 44 Y HA 0.436 4.994 4.550 0.013 0.000 0.328 44 Y C -2.315 173.782 175.900 0.329 0.000 1.242 44 Y CA -2.466 55.729 58.100 0.157 0.000 1.323 44 Y CB 0.287 38.824 38.460 0.129 0.000 1.266 44 Y HN 0.098 nan 8.280 nan 0.000 0.527 45 P HA -0.100 nan 4.420 nan 0.000 0.270 45 P C -0.904 176.493 177.300 0.160 0.000 1.242 45 P CA -0.083 63.156 63.100 0.232 0.000 0.768 45 P CB 0.010 31.775 31.700 0.108 0.000 0.820 46 W N 4.637 125.872 121.300 -0.108 0.000 2.264 46 W HA 0.332 4.999 4.660 0.012 0.000 0.331 46 W C 0.982 177.219 176.519 -0.471 0.000 1.364 46 W CA 1.543 58.454 57.345 -0.725 0.000 1.253 46 W CB 0.072 28.932 29.460 -1.000 0.000 1.215 46 W HN 0.791 nan 8.180 nan 0.000 0.561 47 G N 4.173 112.222 108.800 -1.252 0.000 2.246 47 G HA2 -0.254 3.710 3.960 0.006 0.000 0.273 47 G HA3 -0.254 3.710 3.960 0.006 0.000 0.273 47 G C 0.753 175.394 174.900 -0.431 0.000 1.055 47 G CA 0.238 44.745 45.100 -0.989 0.000 0.851 47 G HN 1.319 nan 8.290 nan 0.000 0.500 48 A N -0.740 121.846 122.820 -0.389 0.000 2.015 48 A HA 0.113 4.437 4.320 0.006 0.000 0.219 48 A C 2.033 179.684 177.584 0.112 0.000 1.163 48 A CA 1.674 53.615 52.037 -0.160 0.000 0.646 48 A CB -0.477 18.382 19.000 -0.236 0.000 0.806 48 A HN 0.797 nan 8.150 nan 0.000 0.448 49 W N 0.197 121.416 121.300 -0.134 0.000 2.519 49 W HA -0.065 4.593 4.660 -0.002 0.000 0.266 49 W C 1.411 177.863 176.519 -0.111 0.000 1.253 49 W CA 0.212 57.491 57.345 -0.111 0.000 1.274 49 W CB -0.012 29.373 29.460 -0.126 0.000 1.114 49 W HN 0.366 nan 8.180 nan 0.000 0.596 50 N N 0.209 118.956 118.700 0.078 0.000 2.353 50 N HA -0.024 4.720 4.740 0.006 0.000 0.185 50 N C 0.046 175.562 175.510 0.011 0.000 1.098 50 N CA 0.661 53.713 53.050 0.004 0.000 0.872 50 N CB -0.248 38.189 38.487 -0.083 0.000 0.970 50 N HN 0.052 nan 8.380 nan 0.000 0.467 51 D N 0.000 120.420 120.400 0.034 0.000 0.000 51 D HA 0.000 4.644 4.640 0.006 0.000 0.000 51 D CA 0.000 54.022 54.000 0.036 0.000 0.000 51 D CB 0.000 40.831 40.800 0.052 0.000 0.000 51 D HN 0.000 nan 8.370 nan 0.000 0.000