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 1d6b_1_A DATA FIRST_RESID 1 DATA SEQUENCE IMFFEMQAcW SHSGVcRDKS ERNcKPMAWT YcENRNQKcc EY 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 I HA 0.000 4.141 4.170 -0.048 0.000 0.288 1 I C 0.000 176.057 176.117 -0.101 0.000 1.063 1 I CA 0.000 61.264 61.300 -0.060 0.000 1.566 1 I CB 0.000 37.998 38.000 -0.004 0.000 1.214 2 M N -0.853 118.586 119.600 -0.269 0.000 7.319 2 M HA -0.210 3.833 4.480 -0.729 0.000 0.109 2 M C -0.493 175.553 176.300 -0.423 0.000 0.480 2 M CA 1.328 56.359 55.300 -0.448 0.000 1.311 2 M CB -0.633 31.858 32.600 -0.181 0.000 0.421 2 M HN -0.249 7.861 8.290 -0.299 0.000 0.547 3 F N -1.938 117.991 119.950 -0.034 0.000 2.834 3 F HA 0.127 4.519 4.527 -0.225 0.000 0.332 3 F C 0.252 175.976 175.800 -0.128 0.000 1.056 3 F CA -0.086 57.828 58.000 -0.143 0.000 1.178 3 F CB 1.128 40.057 39.000 -0.118 0.000 1.037 3 F HN 0.343 8.547 8.300 -0.160 0.000 0.580 4 F N -4.249 115.754 119.950 0.088 0.000 3.039 4 F HA -0.099 4.445 4.527 0.028 0.000 0.290 4 F C -0.845 174.903 175.800 -0.088 0.000 0.795 4 F CA -0.475 57.536 58.000 0.020 0.000 0.858 4 F CB 0.222 39.244 39.000 0.037 0.000 3.495 4 F HN -0.509 7.912 8.300 0.201 0.000 0.206 5 E N 1.467 121.691 120.200 0.039 0.000 1.079 5 E HA -0.410 3.573 4.350 -0.612 0.000 0.238 5 E C -0.490 175.848 176.600 -0.437 0.000 0.891 5 E CA 0.329 56.462 56.400 -0.444 0.000 0.759 5 E CB -0.838 28.565 29.700 -0.495 0.000 0.929 5 E HN 0.139 8.620 8.360 0.201 0.000 0.277 6 M N -0.036 119.404 119.600 -0.266 0.000 5.641 6 M HA -0.372 4.135 4.480 0.045 0.000 0.347 6 M C 0.174 176.429 176.300 -0.076 0.000 1.021 6 M CA 2.592 57.867 55.300 -0.043 0.000 1.056 6 M CB 0.873 33.523 32.600 0.083 0.000 1.059 6 M HN -0.326 7.837 8.290 -0.211 0.000 0.886 7 Q N -3.582 116.263 119.800 0.076 0.000 2.309 7 Q HA 0.095 4.380 4.340 -0.090 0.000 0.254 7 Q C -1.575 174.409 176.000 -0.027 0.000 0.938 7 Q CA -0.827 54.974 55.803 -0.003 0.000 0.789 7 Q CB 2.368 31.079 28.738 -0.044 0.000 1.313 7 Q HN -0.080 8.301 8.270 0.184 -0.001 0.438 8 A N 3.864 126.580 122.820 -0.174 0.000 2.570 8 A HA -0.393 3.348 4.320 -1.165 -0.120 0.274 8 A C 0.904 177.891 177.584 -0.996 0.000 0.943 8 A CA 1.357 52.693 52.037 -1.169 0.000 0.983 8 A CB -0.374 16.834 19.000 -2.988 0.000 0.802 8 A HN 0.373 8.538 8.150 0.026 0.000 0.456 9 c N 4.219 122.424 118.600 -0.658 0.000 2.397 9 c HA -0.270 4.245 4.570 -0.092 0.000 0.282 9 c C 1.568 175.596 174.090 -0.104 0.000 1.252 9 c CA 3.263 59.459 56.329 -0.222 0.000 1.811 9 c CB -1.139 41.338 42.510 -0.054 0.000 2.027 9 c HN 0.798 8.540 8.230 -0.658 0.093 0.503 10 W N -4.338 116.961 121.300 -0.002 0.000 2.441 10 W HA -0.200 4.472 4.660 0.020 0.000 0.302 10 W C 2.264 178.784 176.519 0.002 0.000 1.191 10 W CA 0.000 57.348 57.345 0.004 0.000 1.327 10 W CB -1.756 27.695 29.460 -0.014 0.000 1.128 10 W HN -0.212 7.085 8.180 -1.389 0.049 0.522 11 S N 0.502 116.144 115.700 -0.097 0.000 2.428 11 S HA -0.320 4.170 4.470 0.034 0.000 0.240 11 S C 0.692 175.193 174.600 -0.165 0.000 1.036 11 S CA 2.899 61.001 58.200 -0.164 0.000 1.009 11 S CB -0.399 62.539 63.200 -0.438 0.000 0.803 11 S HN -0.243 7.650 8.310 -0.555 0.084 0.486 12 H N -3.270 115.813 119.070 0.022 0.000 2.874 12 H HA 0.226 4.809 4.556 0.045 0.000 0.264 12 H C -1.432 173.932 175.328 0.060 0.000 1.007 12 H CA -0.304 55.770 56.048 0.043 0.000 1.207 12 H CB 0.583 30.371 29.762 0.043 0.000 1.487 12 H HN -0.629 7.578 8.280 -0.048 0.044 0.505 13 S N -2.329 113.482 115.700 0.184 0.000 4.017 13 S HA -0.284 4.281 4.470 0.158 0.000 0.565 13 S C -0.712 173.969 174.600 0.134 0.000 0.723 13 S CA 0.592 58.880 58.200 0.148 0.000 1.352 13 S CB -1.258 62.010 63.200 0.113 0.000 0.795 13 S HN 0.057 8.310 8.310 0.165 0.156 0.742 14 G N 0.187 109.072 108.800 0.142 0.000 3.257 14 G HA2 0.780 4.980 3.960 0.134 0.000 0.205 14 G HA3 0.780 4.810 3.960 0.117 0.000 0.205 14 G C -2.333 172.653 174.900 0.144 0.000 1.234 14 G CA -0.517 44.663 45.100 0.132 0.000 0.918 14 G HN -0.156 8.228 8.290 0.156 0.000 0.602 15 V N -2.903 117.088 119.914 0.127 0.000 3.182 15 V HA 0.266 4.464 4.120 0.129 0.000 0.308 15 V C -2.042 174.093 176.094 0.068 0.000 1.240 15 V CA -1.860 60.511 62.300 0.119 0.000 1.063 15 V CB 5.060 36.974 31.823 0.151 0.000 1.076 15 V HN -0.071 8.183 8.190 0.105 0.000 0.446 16 c N 2.703 121.334 118.600 0.052 0.000 2.383 16 c HA 1.086 5.961 4.570 0.014 -0.297 0.330 16 c C -0.648 173.446 174.090 0.007 0.000 1.168 16 c CA -1.754 54.589 56.329 0.024 0.000 1.374 16 c CB 0.060 42.586 42.510 0.028 0.000 2.014 16 c HN 0.233 8.501 8.230 0.062 0.000 0.439 17 R N 5.518 126.013 120.500 -0.010 0.000 2.589 17 R HA 0.307 4.636 4.340 -0.018 0.000 0.293 17 R C -0.409 175.879 176.300 -0.020 0.000 0.963 17 R CA -2.503 53.584 56.100 -0.021 0.000 0.905 17 R CB 1.653 31.930 30.300 -0.039 0.000 1.144 17 R HN 0.323 8.586 8.270 -0.012 0.000 0.459 18 D N 3.160 123.549 120.400 -0.019 0.000 2.730 18 D HA -0.300 4.333 4.640 -0.012 0.000 0.225 18 D C 1.636 177.924 176.300 -0.020 0.000 1.107 18 D CA 2.085 56.075 54.000 -0.016 0.000 0.837 18 D CB 0.517 41.308 40.800 -0.016 0.000 1.171 18 D HN 0.565 8.924 8.370 -0.019 0.000 0.498 19 K N 4.065 124.455 120.400 -0.017 0.000 2.127 19 K HA -0.446 3.861 4.320 -0.023 0.000 0.208 19 K C 0.823 177.410 176.600 -0.022 0.000 1.047 19 K CA 3.143 59.418 56.287 -0.020 0.000 0.927 19 K CB -0.449 32.041 32.500 -0.017 0.000 0.716 19 K HN 0.033 8.274 8.250 -0.014 0.000 0.450 20 S N -1.973 113.716 115.700 -0.019 0.000 2.679 20 S HA -0.001 4.457 4.470 -0.020 0.000 0.233 20 S C -1.198 173.389 174.600 -0.022 0.000 0.951 20 S CA -0.894 57.294 58.200 -0.019 0.000 0.973 20 S CB -0.301 62.890 63.200 -0.015 0.000 0.778 20 S HN -0.313 7.970 8.310 -0.017 0.017 0.477 21 E N 1.637 121.821 120.200 -0.025 0.000 2.328 21 E HA -0.166 4.167 4.350 -0.028 0.000 0.265 21 E C 0.395 176.976 176.600 -0.032 0.000 1.057 21 E CA 0.264 56.646 56.400 -0.030 0.000 0.916 21 E CB 0.019 29.698 29.700 -0.035 0.000 0.993 21 E HN 0.318 8.445 8.360 -0.025 0.218 0.446 22 R N 5.533 126.015 120.500 -0.031 0.000 2.339 22 R HA -0.108 4.215 4.340 -0.028 0.000 0.199 22 R C -0.635 175.643 176.300 -0.036 0.000 1.018 22 R CA 1.199 57.281 56.100 -0.030 0.000 1.036 22 R CB -0.095 30.189 30.300 -0.026 0.000 0.899 22 R HN 0.434 8.687 8.270 -0.029 0.000 0.473 23 N N -2.376 116.297 118.700 -0.044 0.000 2.723 23 N HA 0.039 4.749 4.740 -0.050 0.000 0.290 23 N C -2.300 173.171 175.510 -0.065 0.000 1.882 23 N CA -0.307 52.710 53.050 -0.055 0.000 0.851 23 N CB 0.439 38.888 38.487 -0.063 0.000 1.234 23 N HN -0.433 7.891 8.380 -0.043 0.029 0.491 24 c N 1.142 119.709 118.600 -0.055 0.000 2.381 24 c HA 0.230 4.761 4.570 -0.066 0.000 0.328 24 c C -1.773 172.288 174.090 -0.050 0.000 1.190 24 c CA -1.155 55.141 56.329 -0.055 0.000 1.369 24 c CB 1.273 43.755 42.510 -0.046 0.000 2.029 24 c HN -0.026 8.175 8.230 -0.048 0.000 0.448 25 K N 9.404 129.775 120.400 -0.048 0.000 2.220 25 K HA 0.236 4.530 4.320 -0.042 0.000 0.283 25 K C -2.439 174.134 176.600 -0.045 0.000 1.098 25 K CA -2.427 53.836 56.287 -0.041 0.000 0.928 25 K CB -0.369 32.114 32.500 -0.029 0.000 1.214 25 K HN 0.236 8.454 8.250 -0.054 0.000 0.442 26 P HA -0.234 4.140 4.420 -0.076 0.000 0.253 26 P C -1.336 175.907 177.300 -0.096 0.000 1.159 26 P CA 0.807 63.858 63.100 -0.081 0.000 0.779 26 P CB -0.004 31.640 31.700 -0.094 0.000 0.745 27 M N 7.231 126.779 119.600 -0.087 0.000 2.495 27 M HA 0.113 4.538 4.480 -0.092 0.000 0.346 27 M C -1.216 174.990 176.300 -0.157 0.000 1.251 27 M CA -3.222 52.026 55.300 -0.087 0.000 1.249 27 M CB -0.985 31.604 32.600 -0.019 0.000 1.229 27 M HN -0.228 8.019 8.290 -0.071 0.000 0.450 28 A N 4.467 127.090 122.820 -0.329 0.000 2.504 28 A HA -0.157 3.839 4.320 -0.541 0.000 0.257 28 A C -1.130 176.192 177.584 -0.437 0.000 1.136 28 A CA 0.801 52.440 52.037 -0.664 0.000 0.823 28 A CB 0.742 18.953 19.000 -1.315 0.000 1.085 28 A HN -0.354 7.611 8.150 -0.308 0.000 0.521 29 W N -5.330 115.983 121.300 0.022 0.000 6.228 29 W HA -0.391 4.296 4.660 0.045 0.000 0.430 29 W C -1.834 174.768 176.519 0.138 0.000 1.759 29 W CA -0.531 56.850 57.345 0.061 0.000 1.013 29 W CB -1.322 28.167 29.460 0.048 0.000 2.940 29 W HN 0.058 7.680 8.180 -0.929 0.000 1.326 30 T N -2.230 112.461 114.554 0.229 0.000 3.310 30 T HA -0.113 4.517 4.350 0.179 -0.173 0.420 30 T C -2.757 172.040 174.700 0.163 0.000 1.653 30 T CA -0.478 61.732 62.100 0.184 0.000 1.062 30 T CB 1.423 70.402 68.868 0.184 0.000 1.637 30 T HN -0.536 7.803 8.240 0.165 0.000 0.466 31 Y N 1.698 121.933 120.300 -0.108 0.000 2.662 31 Y HA 0.472 4.979 4.550 -0.071 0.000 0.335 31 Y C -2.500 173.349 175.900 -0.084 0.000 1.066 31 Y CA -2.767 55.280 58.100 -0.088 0.000 1.116 31 Y CB 1.578 39.995 38.460 -0.072 0.000 1.308 31 Y HN -0.237 8.286 8.280 0.471 0.039 0.502 32 c N -0.881 117.518 118.600 -0.335 0.000 2.710 32 c HA 0.298 4.659 4.570 -0.347 0.000 0.367 32 c C 0.559 174.426 174.090 -0.371 0.000 1.315 32 c CA -0.932 55.199 56.329 -0.331 0.000 1.764 32 c CB 3.391 45.844 42.510 -0.096 0.000 2.182 32 c HN 0.506 8.688 8.230 -0.080 0.000 0.491 33 E N -0.767 119.352 120.200 -0.134 0.000 2.340 33 E HA -0.060 4.254 4.350 -0.061 0.000 0.194 33 E C -0.142 176.460 176.600 0.002 0.000 0.996 33 E CA 0.787 57.163 56.400 -0.040 0.000 0.869 33 E CB 0.463 30.184 29.700 0.034 0.000 0.835 33 E HN 0.317 8.649 8.360 -0.047 0.000 0.493 34 N N -0.103 118.594 118.700 -0.005 0.000 2.414 34 N HA 0.013 4.762 4.740 0.015 0.000 0.256 34 N C 0.382 175.899 175.510 0.012 0.000 1.029 34 N CA -0.440 52.614 53.050 0.008 0.000 0.948 34 N CB 0.484 38.973 38.487 0.004 0.000 1.102 34 N HN -0.259 8.078 8.380 -0.018 0.032 0.496 35 R N 4.421 124.935 120.500 0.023 0.000 2.366 35 R HA -0.202 4.156 4.340 0.031 0.000 0.201 35 R C -0.535 175.772 176.300 0.011 0.000 1.057 35 R CA 1.747 57.862 56.100 0.025 0.000 1.086 35 R CB -0.446 29.874 30.300 0.033 0.000 0.914 35 R HN 0.605 8.892 8.270 0.027 0.000 0.476 36 N N -3.782 114.921 118.700 0.006 0.000 2.113 36 N HA 0.060 4.799 4.740 -0.002 0.000 0.223 36 N C -1.740 173.767 175.510 -0.005 0.000 1.310 36 N CA -0.165 52.885 53.050 -0.000 0.000 0.896 36 N CB 2.425 40.913 38.487 0.001 0.000 1.097 36 N HN -0.570 7.770 8.380 0.006 0.044 0.507 37 Q N -1.081 118.716 119.800 -0.005 0.000 2.226 37 Q HA 0.083 4.417 4.340 -0.009 0.000 0.256 37 Q C -0.932 175.060 176.000 -0.013 0.000 0.962 37 Q CA -0.668 55.130 55.803 -0.008 0.000 0.887 37 Q CB 3.055 31.791 28.738 -0.004 0.000 1.282 37 Q HN -0.507 7.628 8.270 -0.002 0.134 0.449 38 K N 0.916 121.306 120.400 -0.016 0.000 2.156 38 K HA 0.307 4.613 4.320 -0.023 0.000 0.250 38 K C -1.529 175.061 176.600 -0.016 0.000 0.955 38 K CA -1.675 54.599 56.287 -0.021 0.000 0.855 38 K CB 2.205 34.688 32.500 -0.029 0.000 1.101 38 K HN 0.477 8.610 8.250 -0.015 0.109 0.434 39 c N 3.871 122.460 118.600 -0.019 0.000 2.239 39 c HA 0.902 5.738 4.570 0.005 -0.263 0.323 39 c C -0.100 173.984 174.090 -0.010 0.000 1.205 39 c CA -1.337 54.987 56.329 -0.007 0.000 1.584 39 c CB -1.250 41.255 42.510 -0.009 0.000 2.201 39 c HN 0.463 8.678 8.230 -0.025 0.000 0.475 40 c N 7.622 126.223 118.600 0.002 0.000 2.564 40 c HA 0.688 5.459 4.570 -0.020 -0.214 0.381 40 c C 0.771 174.880 174.090 0.032 0.000 1.297 40 c CA -1.217 55.110 56.329 -0.003 0.000 1.846 40 c CB 3.792 46.290 42.510 -0.021 0.000 2.198 40 c HN 0.689 8.926 8.230 0.012 0.000 0.507 41 E N 0.643 120.863 120.200 0.033 0.000 2.007 41 E HA -0.360 4.030 4.350 0.068 0.000 0.203 41 E C -0.419 176.278 176.600 0.162 0.000 1.020 41 E CA 4.090 60.536 56.400 0.077 0.000 0.845 41 E CB 0.462 30.203 29.700 0.068 0.000 0.779 41 E HN 0.051 8.416 8.360 0.008 0.000 0.466 42 Y N 0.000 120.306 120.300 0.010 0.000 0.000 42 Y HA 0.000 4.564 4.550 0.023 0.000 0.000 42 Y CA 0.000 58.109 58.100 0.015 0.000 0.000 42 Y CB 0.000 38.469 38.460 0.015 0.000 0.000 42 Y HN 0.000 8.344 8.280 0.107 0.000 0.000