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 2bq7_1_A DATA FIRST_RESID -2 DATA SEQUENCE RKLcSLDNGD cDQFcHEEQN SVVcScARGY TLADNGKAcI PTGPYPCGKQ DATA SEQUENCE TL 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 R HA 0.000 nan 4.340 nan 0.000 0.208 -2 R C 0.000 176.301 176.300 0.002 0.000 0.893 -2 R CA 0.000 56.102 56.100 0.003 0.000 0.921 -2 R CB 0.000 30.301 30.300 0.002 0.000 0.687 -1 K N 2.935 123.337 120.400 0.003 0.000 2.400 -1 K HA 0.571 4.891 4.320 -0.000 0.000 0.246 -1 K C 0.541 177.143 176.600 0.003 0.000 0.995 -1 K CA -0.636 55.653 56.287 0.002 0.000 0.840 -1 K CB 1.351 33.853 32.500 0.003 0.000 1.293 -1 K HN 0.386 nan 8.250 nan 0.000 0.445 0 L N -0.285 120.939 121.223 0.001 0.000 6.136 0 L HA -0.514 3.826 4.340 -0.000 0.000 0.053 0 L C 1.626 178.496 176.870 -0.000 0.000 2.071 0 L CA 1.252 56.092 54.840 -0.001 0.000 1.739 0 L CB -1.714 40.347 42.059 0.002 0.000 2.668 0 L HN 0.871 nan 8.230 nan 0.000 0.983 1 c N -0.311 118.291 118.600 0.004 0.000 2.409 1 c HA -0.118 4.452 4.570 -0.000 0.000 0.284 1 c C 2.764 176.861 174.090 0.012 0.000 1.354 1 c CA 1.258 57.592 56.329 0.009 0.000 1.787 1 c CB -1.154 41.370 42.510 0.023 0.000 1.900 1 c HN 0.634 nan 8.230 nan 0.000 0.520 2 S N -0.185 115.521 115.700 0.010 0.000 2.489 2 S HA 0.029 4.498 4.470 -0.000 0.000 0.228 2 S C 0.475 175.079 174.600 0.006 0.000 0.995 2 S CA 0.358 58.564 58.200 0.009 0.000 0.934 2 S CB -0.143 63.062 63.200 0.009 0.000 0.771 2 S HN 0.514 nan 8.310 nan 0.000 0.522 3 L N 2.791 124.016 121.223 0.003 0.000 2.272 3 L HA 0.382 4.721 4.340 -0.000 0.000 0.284 3 L C -0.414 176.455 176.870 -0.002 0.000 1.045 3 L CA -0.029 54.812 54.840 0.000 0.000 0.842 3 L CB -0.183 41.875 42.059 -0.001 0.000 1.224 3 L HN 0.016 nan 8.230 nan 0.000 0.430 4 D N 3.517 123.916 120.400 -0.001 0.000 2.697 4 D HA -0.297 4.343 4.640 -0.000 0.000 0.238 4 D C 0.785 177.082 176.300 -0.005 0.000 1.152 4 D CA 1.306 55.304 54.000 -0.004 0.000 0.666 4 D CB -0.966 39.831 40.800 -0.006 0.000 1.037 4 D HN 0.911 nan 8.370 nan 0.000 0.423 5 N N -0.423 118.276 118.700 -0.001 0.000 2.661 5 N HA -0.246 4.494 4.740 -0.000 0.000 0.249 5 N C 1.009 176.515 175.510 -0.006 0.000 1.142 5 N CA 2.490 55.541 53.050 0.001 0.000 0.727 5 N CB -1.162 37.323 38.487 -0.003 0.000 1.099 5 N HN 1.224 nan 8.380 nan 0.000 0.558 6 G N -0.319 108.476 108.800 -0.009 0.000 2.179 6 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.257 6 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.257 6 G C 0.446 175.333 174.900 -0.021 0.000 1.010 6 G CA 1.070 46.161 45.100 -0.016 0.000 0.736 6 G HN 1.002 nan 8.290 nan 0.000 0.513 7 D N -3.013 117.376 120.400 -0.020 0.000 3.028 7 D HA -0.212 4.428 4.640 -0.000 0.000 0.207 7 D C 0.872 177.153 176.300 -0.032 0.000 1.100 7 D CA 1.372 55.358 54.000 -0.023 0.000 0.995 7 D CB -1.697 39.091 40.800 -0.020 0.000 1.108 7 D HN 0.877 nan 8.370 nan 0.000 0.421 8 c N 0.346 118.924 118.600 -0.036 0.000 2.605 8 c HA 0.213 4.782 4.570 -0.000 0.000 0.404 8 c C 1.871 175.921 174.090 -0.067 0.000 1.284 8 c CA -0.554 55.745 56.329 -0.050 0.000 2.199 8 c CB 0.870 43.353 42.510 -0.044 0.000 2.647 8 c HN 0.253 nan 8.230 nan 0.000 0.604 9 D N -0.165 120.179 120.400 -0.094 0.000 2.149 9 D HA -0.024 4.616 4.640 -0.000 0.000 0.201 9 D C 1.576 177.767 176.300 -0.182 0.000 0.972 9 D CA 1.473 55.399 54.000 -0.124 0.000 0.835 9 D CB 0.330 41.047 40.800 -0.137 0.000 0.966 9 D HN 0.712 nan 8.370 nan 0.000 0.476 10 Q N -1.390 118.266 119.800 -0.240 0.000 3.016 10 Q HA 0.242 4.581 4.340 -0.000 0.000 0.209 10 Q C -0.446 175.450 176.000 -0.173 0.000 1.139 10 Q CA -0.705 54.882 55.803 -0.360 0.000 0.342 10 Q CB 0.233 28.506 28.738 -0.774 0.000 5.522 10 Q HN -0.039 nan 8.270 nan 0.000 0.305 11 F N 1.239 121.168 119.950 -0.035 0.000 2.538 11 F HA 0.207 4.733 4.527 -0.000 0.000 0.371 11 F C 0.202 176.004 175.800 0.004 0.000 1.087 11 F CA -1.027 56.978 58.000 0.008 0.000 1.250 11 F CB 0.278 39.307 39.000 0.049 0.000 1.110 11 F HN 0.208 nan 8.300 nan 0.000 0.570 12 c N 6.816 125.542 118.600 0.210 0.000 2.396 12 c HA 0.674 5.243 4.570 -0.000 0.000 0.321 12 c C -0.787 173.373 174.090 0.117 0.000 1.233 12 c CA -0.236 56.136 56.329 0.072 0.000 1.440 12 c CB -0.068 42.462 42.510 0.034 0.000 2.110 12 c HN 0.986 nan 8.230 nan 0.000 0.473 13 H N 2.431 121.529 119.070 0.047 0.000 2.961 13 H HA 0.589 5.145 4.556 -0.000 0.000 0.371 13 H C -1.503 173.836 175.328 0.019 0.000 1.190 13 H CA -0.651 55.413 56.048 0.026 0.000 1.138 13 H CB 1.369 31.141 29.762 0.016 0.000 1.816 13 H HN 0.657 nan 8.280 nan 0.000 0.551 14 E N 1.547 121.842 120.200 0.159 0.000 2.175 14 E HA 0.276 4.625 4.350 -0.000 0.000 0.278 14 E C -0.963 175.712 176.600 0.125 0.000 0.969 14 E CA -0.765 55.688 56.400 0.089 0.000 0.796 14 E CB 1.850 31.581 29.700 0.052 0.000 1.104 14 E HN 0.660 nan 8.360 nan 0.000 0.395 15 E N 3.360 123.618 120.200 0.097 0.000 2.409 15 E HA 0.173 4.522 4.350 -0.000 0.000 0.259 15 E C -1.109 175.519 176.600 0.046 0.000 0.932 15 E CA -0.954 55.497 56.400 0.086 0.000 0.809 15 E CB 1.374 31.149 29.700 0.124 0.000 1.341 15 E HN 0.425 nan 8.360 nan 0.000 0.405 16 Q N 3.565 123.385 119.800 0.033 0.000 2.486 16 Q HA -0.225 4.114 4.340 -0.000 0.000 0.277 16 Q C -1.026 174.984 176.000 0.017 0.000 1.324 16 Q CA 0.548 56.364 55.803 0.021 0.000 0.738 16 Q CB -1.021 27.729 28.738 0.019 0.000 0.849 16 Q HN 0.966 nan 8.270 nan 0.000 0.311 17 N N 1.963 120.672 118.700 0.014 0.000 3.024 17 N HA -0.183 4.556 4.740 -0.000 0.000 0.296 17 N C -1.007 174.506 175.510 0.005 0.000 1.053 17 N CA 1.231 54.286 53.050 0.009 0.000 0.866 17 N CB -0.142 38.349 38.487 0.007 0.000 0.929 17 N HN 0.477 nan 8.380 nan 0.000 0.619 18 S N -0.242 115.461 115.700 0.004 0.000 2.586 18 S HA 0.273 4.743 4.470 -0.000 0.000 0.277 18 S C -0.828 173.762 174.600 -0.018 0.000 1.131 18 S CA -0.886 57.310 58.200 -0.005 0.000 0.848 18 S CB 1.169 64.367 63.200 -0.005 0.000 1.091 18 S HN -0.035 nan 8.310 nan 0.000 0.453 19 V N 3.092 122.986 119.914 -0.033 0.000 2.607 19 V HA 0.617 4.736 4.120 -0.000 0.000 0.289 19 V C -0.357 175.674 176.094 -0.104 0.000 1.053 19 V CA -0.247 62.015 62.300 -0.063 0.000 0.996 19 V CB 1.420 33.213 31.823 -0.050 0.000 0.995 19 V HN 0.678 nan 8.190 nan 0.000 0.476 20 V N 3.866 123.655 119.914 -0.209 0.000 2.524 20 V HA 0.348 4.468 4.120 -0.000 0.000 0.297 20 V C -0.283 175.605 176.094 -0.344 0.000 1.035 20 V CA -0.534 61.597 62.300 -0.281 0.000 0.867 20 V CB 1.648 33.242 31.823 -0.382 0.000 1.004 20 V HN 0.996 nan 8.190 nan 0.000 0.426 21 c N 3.680 122.183 118.600 -0.162 0.000 2.364 21 c HA 0.930 5.500 4.570 -0.000 0.000 0.356 21 c C 0.736 174.816 174.090 -0.016 0.000 1.201 21 c CA -0.353 55.924 56.329 -0.087 0.000 2.227 21 c CB 1.142 43.617 42.510 -0.059 0.000 2.387 21 c HN 1.028 nan 8.230 nan 0.000 0.546 22 S N 0.202 115.939 115.700 0.062 0.000 2.671 22 S HA 0.840 5.310 4.470 -0.000 0.000 0.277 22 S C -1.107 173.504 174.600 0.018 0.000 1.165 22 S CA -0.633 57.647 58.200 0.133 0.000 0.822 22 S CB 0.805 64.188 63.200 0.305 0.000 1.150 22 S HN 0.827 nan 8.310 nan 0.000 0.479 23 c N 0.676 119.290 118.600 0.025 0.000 2.971 23 c HA 0.979 5.549 4.570 -0.000 0.000 0.310 23 c C 0.957 175.031 174.090 -0.026 0.000 1.285 23 c CA -0.488 55.708 56.329 -0.221 0.000 1.593 23 c CB 1.080 43.529 42.510 -0.102 0.000 2.076 23 c HN 1.228 nan 8.230 nan 0.000 0.472 24 A N 0.901 123.600 122.820 -0.200 0.000 2.296 24 A HA 0.564 4.884 4.320 -0.000 0.000 0.264 24 A C 0.207 177.939 177.584 0.246 0.000 1.097 24 A CA -0.298 51.838 52.037 0.164 0.000 0.811 24 A CB 0.165 19.208 19.000 0.070 0.000 1.072 24 A HN 0.885 nan 8.150 nan 0.000 0.495 25 R N -0.403 120.237 120.500 0.234 0.000 2.585 25 R HA 0.332 4.672 4.340 -0.000 0.000 0.275 25 R C 1.138 177.556 176.300 0.197 0.000 1.018 25 R CA 1.092 57.300 56.100 0.180 0.000 1.072 25 R CB -0.079 30.300 30.300 0.131 0.000 0.953 25 R HN 1.562 nan 8.270 nan 0.000 0.419 26 G N 0.983 109.848 108.800 0.109 0.000 2.175 26 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.244 26 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.244 26 G C -0.590 174.216 174.900 -0.155 0.000 0.982 26 G CA -0.182 44.907 45.100 -0.019 0.000 0.641 26 G HN 0.555 nan 8.290 nan 0.000 0.527 27 Y N 0.281 120.582 120.300 0.002 0.000 2.570 27 Y HA 0.692 5.241 4.550 -0.001 0.000 0.345 27 Y C 0.545 176.440 175.900 -0.008 0.000 1.014 27 Y CA -0.133 57.957 58.100 -0.016 0.000 1.063 27 Y CB 2.363 40.794 38.460 -0.048 0.000 1.272 27 Y HN 0.402 nan 8.280 nan 0.000 0.477 28 T N 0.061 114.707 114.554 0.153 0.000 2.886 28 T HA 0.499 4.849 4.350 -0.000 0.000 0.292 28 T C -1.181 173.562 174.700 0.072 0.000 1.012 28 T CA -0.847 61.305 62.100 0.087 0.000 0.982 28 T CB 1.205 70.102 68.868 0.047 0.000 1.018 28 T HN 0.496 nan 8.240 nan 0.000 0.451 29 L N 3.442 124.695 121.223 0.050 0.000 2.525 29 L HA 0.559 4.898 4.340 -0.000 0.000 0.278 29 L C 0.830 177.713 176.870 0.022 0.000 1.218 29 L CA 0.554 55.410 54.840 0.026 0.000 0.878 29 L CB -0.258 41.814 42.059 0.021 0.000 1.127 29 L HN 1.061 nan 8.230 nan 0.000 0.492 30 A N 3.698 126.526 122.820 0.013 0.000 2.267 30 A HA 0.130 4.450 4.320 -0.000 0.000 0.271 30 A C 1.215 178.802 177.584 0.005 0.000 1.131 30 A CA 0.276 52.319 52.037 0.010 0.000 0.818 30 A CB -0.069 18.935 19.000 0.007 0.000 1.118 30 A HN 0.902 nan 8.150 nan 0.000 0.501 31 D N 0.017 120.418 120.400 0.003 0.000 2.149 31 D HA -0.218 4.422 4.640 -0.000 0.000 0.198 31 D C 1.092 177.391 176.300 -0.002 0.000 0.990 31 D CA 1.943 55.944 54.000 0.001 0.000 0.839 31 D CB -0.156 40.644 40.800 0.000 0.000 0.948 31 D HN 0.652 nan 8.370 nan 0.000 0.460 32 N N -0.111 118.587 118.700 -0.004 0.000 2.571 32 N HA 0.008 4.747 4.740 -0.000 0.000 0.189 32 N C 1.498 177.002 175.510 -0.010 0.000 1.154 32 N CA 1.159 54.205 53.050 -0.007 0.000 0.907 32 N CB -0.713 37.769 38.487 -0.009 0.000 0.977 32 N HN 0.221 nan 8.380 nan 0.000 0.449 33 G N -0.387 108.408 108.800 -0.008 0.000 2.225 33 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.267 33 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.267 33 G C 0.629 175.516 174.900 -0.022 0.000 1.024 33 G CA 1.084 46.177 45.100 -0.012 0.000 0.784 33 G HN 0.564 nan 8.290 nan 0.000 0.507 34 K N -1.018 119.369 120.400 -0.023 0.000 2.585 34 K HA 0.525 4.844 4.320 -0.000 0.000 0.198 34 K C 1.426 178.001 176.600 -0.043 0.000 1.403 34 K CA 0.319 56.585 56.287 -0.034 0.000 1.021 34 K CB 0.438 32.920 32.500 -0.030 0.000 1.558 34 K HN 0.536 nan 8.250 nan 0.000 0.524 35 A N 1.154 123.956 122.820 -0.030 0.000 2.332 35 A HA 0.366 4.686 4.320 -0.000 0.000 0.258 35 A C -0.290 177.280 177.584 -0.024 0.000 1.087 35 A CA -0.151 51.868 52.037 -0.031 0.000 0.802 35 A CB 0.277 19.269 19.000 -0.013 0.000 1.042 35 A HN 0.412 nan 8.150 nan 0.000 0.489 36 c N 2.557 121.143 118.600 -0.023 0.000 2.301 36 c HA 0.515 5.085 4.570 -0.000 0.000 0.323 36 c C -0.246 173.959 174.090 0.191 0.000 1.265 36 c CA -0.671 55.677 56.329 0.033 0.000 1.503 36 c CB -0.449 41.965 42.510 -0.160 0.000 2.195 36 c HN 0.571 nan 8.230 nan 0.000 0.477 37 I N 4.913 125.589 120.570 0.177 0.000 2.359 37 I HA 0.372 4.541 4.170 -0.000 0.000 0.294 37 I C -2.086 174.064 176.117 0.056 0.000 0.987 37 I CA -2.902 58.468 61.300 0.118 0.000 1.225 37 I CB 0.811 38.835 38.000 0.040 0.000 1.366 37 I HN 0.228 nan 8.210 nan 0.000 0.466 38 P HA 0.193 nan 4.420 nan 0.000 0.271 38 P C 0.429 177.590 177.300 -0.233 0.000 1.233 38 P CA 0.166 63.004 63.100 -0.437 0.000 0.789 38 P CB 0.791 32.263 31.700 -0.381 0.000 0.951 39 T N -1.553 112.856 114.554 -0.241 0.000 2.955 39 T HA 0.299 4.649 4.350 -0.000 0.000 0.251 39 T C 0.652 175.285 174.700 -0.111 0.000 1.002 39 T CA 0.306 62.330 62.100 -0.128 0.000 0.970 39 T CB 0.262 69.079 68.868 -0.086 0.000 1.091 39 T HN 0.551 nan 8.240 nan 0.000 0.495 40 G N 1.189 109.905 108.800 -0.140 0.000 3.140 40 G HA2 0.539 4.499 3.960 -0.000 0.000 0.271 40 G HA3 0.539 4.499 3.960 -0.000 0.000 0.271 40 G C -2.156 172.655 174.900 -0.147 0.000 1.370 40 G CA -1.052 43.987 45.100 -0.103 0.000 1.014 40 G HN -0.129 nan 8.290 nan 0.000 0.541 41 P HA 0.143 nan 4.420 nan 0.000 0.231 41 P C -0.691 176.243 177.300 -0.610 0.000 1.168 41 P CA 0.815 63.699 63.100 -0.361 0.000 0.779 41 P CB 0.141 31.634 31.700 -0.344 0.000 0.844 42 Y N 0.071 120.334 120.300 -0.061 0.000 2.477 42 Y HA 0.268 4.818 4.550 -0.000 0.000 0.340 42 Y C -1.983 173.876 175.900 -0.068 0.000 0.987 42 Y CA -2.739 55.331 58.100 -0.050 0.000 1.127 42 Y CB -0.064 38.380 38.460 -0.027 0.000 1.139 42 Y HN -0.012 nan 8.280 nan 0.000 0.637 43 P HA 0.087 nan 4.420 nan 0.000 0.269 43 P C 0.267 177.604 177.300 0.062 0.000 1.215 43 P CA -0.197 62.821 63.100 -0.138 0.000 0.780 43 P CB 1.051 32.440 31.700 -0.518 0.000 0.898 44 C N -0.423 118.967 119.300 0.149 0.000 2.679 44 C HA 0.540 4.999 4.460 -0.000 0.000 0.417 44 C C 1.574 176.701 174.990 0.229 0.000 1.302 44 C CA 0.432 59.566 59.018 0.193 0.000 1.973 44 C CB -0.935 26.919 27.740 0.191 0.000 2.715 44 C HN 1.033 nan 8.230 nan 0.000 0.628 45 G N 1.955 110.840 108.800 0.142 0.000 2.155 45 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.257 45 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.257 45 G C -0.157 174.806 174.900 0.105 0.000 0.983 45 G CA 0.446 45.610 45.100 0.107 0.000 0.676 45 G HN 0.865 nan 8.290 nan 0.000 0.528 46 K N 0.728 121.201 120.400 0.122 0.000 2.235 46 K HA 0.435 4.755 4.320 -0.000 0.000 0.266 46 K C 0.544 177.196 176.600 0.086 0.000 0.980 46 K CA -0.386 55.962 56.287 0.102 0.000 0.849 46 K CB 1.401 33.965 32.500 0.107 0.000 1.098 46 K HN 0.513 nan 8.250 nan 0.000 0.445 47 Q N 0.424 120.262 119.800 0.064 0.000 2.259 47 Q HA 0.218 4.557 4.340 -0.000 0.000 0.246 47 Q C -0.106 175.928 176.000 0.057 0.000 0.920 47 Q CA -0.144 55.693 55.803 0.057 0.000 0.895 47 Q CB 1.253 30.015 28.738 0.040 0.000 1.220 47 Q HN 0.421 nan 8.270 nan 0.000 0.439 48 T N 3.011 117.603 114.554 0.063 0.000 3.155 48 T HA 0.452 4.802 4.350 -0.000 0.000 0.384 48 T C -0.465 174.262 174.700 0.044 0.000 1.351 48 T CA -0.450 61.686 62.100 0.059 0.000 1.198 48 T CB -0.369 68.557 68.868 0.097 0.000 1.106 48 T HN 0.394 nan 8.240 nan 0.000 0.564 49 L N 0.000 121.241 121.223 0.030 0.000 2.949 49 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 49 L CA 0.000 54.854 54.840 0.023 0.000 0.813 49 L CB 0.000 42.070 42.059 0.019 0.000 0.961 49 L HN 0.000 nan 8.230 nan 0.000 0.502