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 1boe_1_A DATA FIRST_RESID 13 DATA SEQUENCE ALAEGQScGV YTERcAQGLR cLPRQDEEKP LHALLHGRGV cLNEKS 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 13 A HA 0.000 4.321 4.320 0.002 0.000 0.244 13 A C 0.000 177.584 177.584 -0.001 0.000 1.274 13 A CA 0.000 52.037 52.037 0.001 0.000 0.836 13 A CB 0.000 19.000 19.000 0.000 0.000 0.831 14 L N 0.108 121.330 121.223 -0.002 0.000 2.453 14 L HA -0.116 4.223 4.340 -0.002 0.000 0.274 14 L C 0.503 177.371 176.870 -0.005 0.000 1.270 14 L CA 0.389 55.226 54.840 -0.003 0.000 0.822 14 L CB 0.423 42.478 42.059 -0.006 0.000 1.091 14 L HN 0.202 8.432 8.230 -0.001 0.000 0.546 15 A N -0.597 122.220 122.820 -0.005 0.000 3.322 15 A HA 0.109 4.426 4.320 -0.005 0.000 0.201 15 A C -0.497 177.082 177.584 -0.008 0.000 1.668 15 A CA -0.092 51.941 52.037 -0.006 0.000 0.861 15 A CB 0.762 19.759 19.000 -0.005 0.000 1.769 15 A HN 0.027 8.173 8.150 -0.005 0.000 0.578 16 E N -0.116 120.079 120.200 -0.008 0.000 2.156 16 E HA 0.073 4.548 4.350 -0.011 -0.131 0.279 16 E C 0.603 177.197 176.600 -0.010 0.000 0.965 16 E CA -0.831 55.563 56.400 -0.009 0.000 0.789 16 E CB 0.407 30.102 29.700 -0.008 0.000 1.098 16 E HN -0.105 8.252 8.360 -0.006 0.000 0.397 17 G N 5.940 114.733 108.800 -0.012 0.000 2.195 17 G HA2 -0.410 3.542 3.960 -0.013 0.000 0.224 17 G HA3 -0.410 3.544 3.960 -0.010 0.000 0.224 17 G C -1.078 173.815 174.900 -0.012 0.000 0.990 17 G CA -0.058 45.035 45.100 -0.012 0.000 0.639 17 G HN 0.409 8.691 8.290 -0.014 0.000 0.514 18 Q N 1.216 121.009 119.800 -0.012 0.000 2.313 18 Q HA -0.012 4.323 4.340 -0.009 0.000 0.266 18 Q C -0.180 175.811 176.000 -0.015 0.000 0.989 18 Q CA -0.213 55.583 55.803 -0.011 0.000 0.890 18 Q CB 0.660 29.392 28.738 -0.009 0.000 1.200 18 Q HN -0.134 8.057 8.270 -0.012 0.072 0.396 19 S N 5.097 120.789 115.700 -0.013 0.000 2.498 19 S HA 0.305 5.016 4.470 -0.023 -0.255 0.281 19 S C -0.379 174.209 174.600 -0.020 0.000 1.265 19 S CA 0.991 59.180 58.200 -0.018 0.000 1.071 19 S CB -0.247 62.946 63.200 -0.012 0.000 0.894 19 S HN 0.257 8.562 8.310 -0.010 0.000 0.491 20 c N 0.327 118.908 118.600 -0.032 0.000 3.418 20 c HA 0.383 4.941 4.570 -0.020 0.000 0.354 20 c C -2.172 171.880 174.090 -0.063 0.000 3.807 20 c CA -2.592 53.716 56.329 -0.035 0.000 1.406 20 c CB 2.563 45.052 42.510 -0.034 0.000 4.287 20 c HN 0.573 8.658 8.230 -0.041 0.121 0.497 21 G N -2.586 106.164 108.800 -0.082 0.000 2.732 21 G HA2 0.363 4.220 3.960 -0.216 0.000 0.296 21 G HA3 0.363 4.362 3.960 -0.154 -0.132 0.296 21 G C 0.199 174.970 174.900 -0.215 0.000 1.448 21 G CA 0.112 45.108 45.100 -0.174 0.000 0.911 21 G HN -0.506 7.749 8.290 -0.059 0.000 0.528 22 V N 1.566 121.247 119.914 -0.388 0.000 2.828 22 V HA -0.150 3.880 4.120 -0.151 0.000 0.260 22 V C -0.032 175.988 176.094 -0.125 0.000 1.101 22 V CA 1.943 64.061 62.300 -0.303 0.000 1.123 22 V CB -0.620 30.970 31.823 -0.389 0.000 0.704 22 V HN 1.197 8.967 8.190 -0.488 0.127 0.493 23 Y N -3.965 116.336 120.300 0.002 0.000 2.493 23 Y HA 0.219 4.778 4.550 0.015 0.000 0.275 23 Y C 0.487 176.397 175.900 0.018 0.000 1.183 23 Y CA -0.947 57.165 58.100 0.020 0.000 1.258 23 Y CB -0.939 37.552 38.460 0.053 0.000 1.108 23 Y HN -0.537 7.380 8.280 -0.510 0.056 0.521 24 T N 0.083 114.695 114.554 0.097 0.000 3.405 24 T HA 0.016 4.412 4.350 0.077 0.000 0.282 24 T C 0.163 174.890 174.700 0.044 0.000 1.198 24 T CA -0.778 61.358 62.100 0.060 0.000 0.959 24 T CB 1.217 70.097 68.868 0.020 0.000 2.368 24 T HN 0.068 8.104 8.240 0.023 0.218 0.519 25 E N 1.546 121.760 120.200 0.023 0.000 3.218 25 E HA 0.047 4.411 4.350 0.024 0.000 0.265 25 E C -0.301 176.306 176.600 0.012 0.000 1.393 25 E CA -0.334 56.077 56.400 0.018 0.000 1.160 25 E CB 0.242 29.949 29.700 0.011 0.000 1.272 25 E HN 0.086 8.456 8.360 0.016 0.000 0.720 26 R N 0.846 121.351 120.500 0.009 0.000 2.396 26 R HA 0.143 4.484 4.340 0.002 0.000 0.292 26 R C -0.617 175.683 176.300 -0.001 0.000 1.240 26 R CA -0.992 55.110 56.100 0.004 0.000 1.270 26 R CB -0.299 30.006 30.300 0.008 0.000 1.108 26 R HN 0.213 8.488 8.270 0.009 0.000 0.573 27 c N 2.155 120.751 118.600 -0.006 0.000 2.824 27 c HA -0.266 4.515 4.570 -0.006 -0.214 0.395 27 c C 0.597 174.684 174.090 -0.005 0.000 1.240 27 c CA 0.225 56.550 56.329 -0.007 0.000 1.892 27 c CB -0.199 42.304 42.510 -0.012 0.000 2.683 27 c HN 0.522 8.746 8.230 -0.010 0.000 0.691 28 A N 0.711 123.528 122.820 -0.005 0.000 2.616 28 A HA -0.313 4.005 4.320 -0.002 0.000 0.242 28 A C 1.180 178.762 177.584 -0.004 0.000 0.987 28 A CA 1.355 53.390 52.037 -0.004 0.000 0.800 28 A CB 0.458 19.455 19.000 -0.004 0.000 0.883 28 A HN -0.214 7.933 8.150 -0.005 0.000 0.496 29 Q N 5.335 125.133 119.800 -0.002 0.000 1.968 29 Q HA -0.455 3.885 4.340 -0.001 0.000 0.216 29 Q C 1.025 177.024 176.000 -0.003 0.000 1.037 29 Q CA 2.960 58.762 55.803 -0.002 0.000 0.889 29 Q CB -0.686 28.052 28.738 -0.001 0.000 0.998 29 Q HN 0.395 8.664 8.270 -0.001 0.000 0.417 30 G N -3.201 105.597 108.800 -0.003 0.000 2.507 30 G HA2 -0.221 3.949 3.960 -0.004 0.000 0.221 30 G HA3 -0.221 3.737 3.960 -0.004 0.000 0.221 30 G C -0.619 174.277 174.900 -0.007 0.000 1.119 30 G CA 0.883 45.981 45.100 -0.004 0.000 0.751 30 G HN 0.119 8.408 8.290 -0.003 0.000 0.574 31 L N -1.490 119.728 121.223 -0.007 0.000 2.439 31 L HA -0.081 4.253 4.340 -0.011 0.000 0.261 31 L C -1.059 175.804 176.870 -0.013 0.000 1.153 31 L CA 0.222 55.056 54.840 -0.010 0.000 0.808 31 L CB 1.114 43.167 42.059 -0.010 0.000 1.126 31 L HN -0.291 7.779 8.230 -0.006 0.156 0.460 32 R N -3.026 117.464 120.500 -0.018 0.000 2.663 32 R HA 0.180 4.507 4.340 -0.020 0.000 0.267 32 R C -1.478 174.801 176.300 -0.035 0.000 1.038 32 R CA -1.522 54.564 56.100 -0.023 0.000 0.886 32 R CB 4.134 34.421 30.300 -0.021 0.000 1.249 32 R HN -0.502 7.756 8.270 -0.019 0.000 0.463 33 c N 2.719 121.290 118.600 -0.047 0.000 2.619 33 c HA -0.011 4.524 4.570 -0.058 0.000 0.389 33 c C -0.475 173.569 174.090 -0.077 0.000 1.314 33 c CA 1.139 57.428 56.329 -0.068 0.000 1.678 33 c CB -2.791 39.661 42.510 -0.096 0.000 2.398 33 c HN 0.481 8.684 8.230 -0.045 0.000 0.582 34 L N 6.974 128.158 121.223 -0.064 0.000 2.350 34 L HA 0.597 4.894 4.340 -0.072 0.000 0.260 34 L C -2.413 174.421 176.870 -0.060 0.000 1.015 34 L CA -3.600 51.203 54.840 -0.061 0.000 0.821 34 L CB 2.827 44.861 42.059 -0.042 0.000 1.370 34 L HN 0.870 8.948 8.230 -0.055 0.119 0.416 35 P HA 0.126 4.511 4.420 -0.058 0.000 0.274 35 P C -1.492 175.788 177.300 -0.034 0.000 1.246 35 P CA -1.120 61.949 63.100 -0.050 0.000 0.795 35 P CB 0.854 32.526 31.700 -0.047 0.000 1.006 36 R N -0.573 119.910 120.500 -0.028 0.000 2.248 36 R HA -0.079 4.249 4.340 -0.020 0.000 0.328 36 R C 0.887 177.178 176.300 -0.015 0.000 1.067 36 R CA 0.623 56.711 56.100 -0.020 0.000 0.924 36 R CB -0.324 29.966 30.300 -0.016 0.000 1.013 36 R HN 0.251 8.503 8.270 -0.029 0.000 0.454 37 Q N 3.118 122.910 119.800 -0.014 0.000 2.212 37 Q HA -0.172 4.161 4.340 -0.011 0.000 0.199 37 Q C 0.542 176.537 176.000 -0.008 0.000 0.950 37 Q CA 2.501 58.297 55.803 -0.011 0.000 0.863 37 Q CB 0.043 28.775 28.738 -0.011 0.000 0.944 37 Q HN 0.393 8.654 8.270 -0.015 0.000 0.465 38 D N -4.164 116.231 120.400 -0.008 0.000 2.340 38 D HA -0.012 4.625 4.640 -0.005 0.000 0.220 38 D C 0.117 176.414 176.300 -0.005 0.000 1.039 38 D CA 0.416 54.412 54.000 -0.006 0.000 0.866 38 D CB -0.202 40.594 40.800 -0.006 0.000 0.913 38 D HN 0.055 8.419 8.370 -0.009 0.000 0.523 39 E N -1.177 119.019 120.200 -0.006 0.000 2.034 39 E HA -0.030 4.318 4.350 -0.004 0.000 0.192 39 E C 0.260 176.859 176.600 -0.003 0.000 0.963 39 E CA 1.355 57.752 56.400 -0.005 0.000 0.831 39 E CB 1.342 31.038 29.700 -0.006 0.000 0.801 39 E HN -0.382 7.793 8.360 -0.008 0.181 0.463 40 E N -4.291 115.908 120.200 -0.003 0.000 3.458 40 E HA 0.083 4.432 4.350 -0.001 0.000 0.234 40 E C -1.688 174.911 176.600 -0.001 0.000 1.185 40 E CA 0.496 56.895 56.400 -0.001 0.000 1.483 40 E CB 2.018 31.718 29.700 0.001 0.000 2.700 40 E HN -0.294 8.063 8.360 -0.005 0.000 0.945 41 K N -0.363 120.038 120.400 0.001 0.000 3.350 41 K HA 0.370 4.690 4.320 -0.001 0.000 0.167 41 K C -2.286 174.318 176.600 0.006 0.000 1.058 41 K CA -1.187 55.102 56.287 0.002 0.000 0.783 41 K CB -0.192 32.311 32.500 0.004 0.000 0.872 41 K HN -0.001 8.250 8.250 0.003 0.000 0.561 42 P HA 0.186 4.614 4.420 0.013 0.000 0.226 42 P C -0.628 176.668 177.300 -0.007 0.000 1.783 42 P CA -0.359 62.741 63.100 -0.000 0.000 0.980 42 P CB -1.510 30.182 31.700 -0.014 0.000 1.967 43 L N 0.605 121.835 121.223 0.013 0.000 2.395 43 L HA -0.203 4.128 4.340 -0.015 0.000 0.218 43 L C 0.101 176.985 176.870 0.023 0.000 1.130 43 L CA 1.590 56.436 54.840 0.009 0.000 0.826 43 L CB 0.063 42.135 42.059 0.022 0.000 0.941 43 L HN -0.418 7.756 8.230 0.023 0.070 0.451 44 H N -2.365 116.668 119.070 -0.062 0.000 2.481 44 H HA 0.173 4.662 4.556 -0.112 0.000 0.273 44 H C -1.326 173.940 175.328 -0.104 0.000 1.145 44 H CA -1.377 54.617 56.048 -0.091 0.000 0.964 44 H CB 0.121 29.841 29.762 -0.071 0.000 1.722 44 H HN -0.199 8.106 8.280 0.104 0.037 0.573 45 A N -1.785 120.931 122.820 -0.175 0.000 2.070 45 A HA 0.263 4.495 4.320 -0.146 0.000 0.202 45 A C -0.664 176.798 177.584 -0.204 0.000 1.277 45 A CA 0.639 52.583 52.037 -0.154 0.000 0.872 45 A CB 1.739 20.702 19.000 -0.062 0.000 0.933 45 A HN -0.528 7.479 8.150 -0.127 0.068 0.475 46 L N -4.673 116.419 121.223 -0.218 0.000 2.779 46 L HA 0.209 4.683 4.340 -0.178 -0.241 0.239 46 L C -0.067 176.574 176.870 -0.383 0.000 1.245 46 L CA 1.101 55.804 54.840 -0.229 0.000 1.064 46 L CB -1.366 40.587 42.059 -0.177 0.000 1.350 46 L HN -0.211 7.902 8.230 -0.194 0.000 0.455 47 L N -0.301 120.628 121.223 -0.491 0.000 2.670 47 L HA -0.016 3.610 4.340 -1.189 0.000 0.177 47 L C 1.845 178.487 176.870 -0.379 0.000 1.181 47 L CA 2.223 56.586 54.840 -0.795 0.000 0.856 47 L CB -0.176 41.419 42.059 -0.773 0.000 1.205 47 L HN -0.626 7.224 8.230 -0.444 0.114 0.506 48 H N -2.473 116.502 119.070 -0.159 0.000 2.428 48 H HA -0.167 4.490 4.556 0.168 0.000 0.296 48 H C 0.966 176.283 175.328 -0.018 0.000 1.062 48 H CA 1.903 57.964 56.048 0.021 0.000 1.350 48 H CB 0.476 30.252 29.762 0.022 0.000 1.403 48 H HN 0.009 8.004 8.280 -0.475 0.000 0.533 49 G N -4.551 104.274 108.800 0.042 0.000 2.519 49 G HA2 -0.094 3.966 3.960 -0.024 0.000 0.229 49 G HA3 -0.094 3.888 3.960 0.037 0.000 0.229 49 G C -1.069 173.827 174.900 -0.006 0.000 1.333 49 G CA -0.099 45.006 45.100 0.009 0.000 0.939 49 G HN -0.759 7.493 8.290 -0.036 0.017 0.501 50 R N -1.230 119.245 120.500 -0.041 0.000 2.541 50 R HA 0.234 4.566 4.340 -0.014 0.000 0.332 50 R C -0.535 175.734 176.300 -0.051 0.000 0.951 50 R CA -0.734 55.347 56.100 -0.031 0.000 1.136 50 R CB 2.030 32.319 30.300 -0.018 0.000 1.449 50 R HN 0.441 8.660 8.270 -0.084 0.000 0.531 51 G N -1.960 106.793 108.800 -0.078 0.000 2.509 51 G HA2 0.458 4.378 3.960 -0.066 0.000 0.269 51 G HA3 0.458 4.386 3.960 -0.102 -0.029 0.269 51 G C -1.816 173.051 174.900 -0.055 0.000 1.416 51 G CA -0.809 44.244 45.100 -0.077 0.000 1.052 51 G HN -0.205 8.027 8.290 -0.096 0.000 0.542 52 V N -6.965 112.919 119.914 -0.051 0.000 2.841 52 V HA 0.615 4.892 4.120 -0.033 -0.176 0.310 52 V C -1.360 174.712 176.094 -0.038 0.000 1.090 52 V CA -3.478 58.800 62.300 -0.037 0.000 0.930 52 V CB 2.328 34.135 31.823 -0.028 0.000 1.014 52 V HN 0.499 8.547 8.190 -0.057 0.108 0.425 53 c N 5.475 124.056 118.600 -0.031 0.000 2.349 53 c HA 0.568 5.291 4.570 -0.034 -0.173 0.348 53 c C -0.504 173.573 174.090 -0.022 0.000 1.223 53 c CA 0.609 56.920 56.329 -0.029 0.000 1.746 53 c CB -1.926 40.569 42.510 -0.024 0.000 2.360 53 c HN 0.209 8.423 8.230 -0.027 0.000 0.533 54 L N 5.740 126.949 121.223 -0.023 0.000 2.330 54 L HA 0.221 4.552 4.340 -0.015 0.000 0.271 54 L C -1.173 175.688 176.870 -0.015 0.000 1.013 54 L CA -0.849 53.981 54.840 -0.018 0.000 0.816 54 L CB 4.365 46.413 42.059 -0.018 0.000 1.287 54 L HN -0.284 7.930 8.230 -0.027 0.000 0.435 55 N N 1.490 120.183 118.700 -0.012 0.000 2.236 55 N HA -0.244 4.491 4.740 -0.010 0.000 0.238 55 N C 0.514 176.017 175.510 -0.011 0.000 1.244 55 N CA 1.420 54.464 53.050 -0.010 0.000 0.848 55 N CB 0.391 38.873 38.487 -0.008 0.000 1.094 55 N HN 0.216 8.842 8.380 -0.011 -0.252 0.448 56 E N 2.141 122.335 120.200 -0.009 0.000 2.351 56 E HA 0.004 4.347 4.350 -0.011 0.000 0.236 56 E C -0.750 175.845 176.600 -0.008 0.000 1.341 56 E CA 0.335 56.729 56.400 -0.009 0.000 1.579 56 E CB -1.644 28.052 29.700 -0.008 0.000 1.393 56 E HN 0.072 8.427 8.360 -0.008 0.000 0.438 57 K N -0.270 120.126 120.400 -0.008 0.000 2.107 57 K HA -0.026 4.291 4.320 -0.005 0.000 0.211 57 K C 0.769 177.365 176.600 -0.007 0.000 1.024 57 K CA 0.572 56.855 56.287 -0.006 0.000 0.953 57 K CB 0.085 32.581 32.500 -0.006 0.000 0.831 57 K HN -0.236 7.895 8.250 -0.008 0.113 0.454 58 S N 0.000 115.696 115.700 -0.007 0.000 2.498 58 S HA 0.000 4.466 4.470 -0.006 0.000 0.327 58 S CA 0.000 58.196 58.200 -0.008 0.000 1.107 58 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 58 S HN 0.000 8.305 8.310 -0.008 0.000 0.517