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 1apq_1_A DATA FIRST_RESID 23 DATA SEQUENCE AVDLDEcASR SKSGEEDPQP QcQHLcHNYV GGYFcScRPG YELQEDRHSc DATA SEQUENCE QAE 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 23 A HA 0.000 4.321 4.320 0.002 0.000 0.244 23 A C 0.000 177.586 177.584 0.003 0.000 1.274 23 A CA 0.000 52.039 52.037 0.003 0.000 0.836 23 A CB 0.000 19.003 19.000 0.005 0.000 0.831 24 V N 0.987 120.902 119.914 0.002 0.000 2.332 24 V HA -0.146 3.974 4.120 -0.001 0.000 0.248 24 V C 0.160 176.253 176.094 -0.001 0.000 1.055 24 V CA 2.951 65.251 62.300 -0.001 0.000 1.038 24 V CB 0.001 31.821 31.823 -0.004 0.000 0.651 24 V HN 0.263 8.454 8.190 0.002 0.000 0.450 25 D N -3.315 117.086 120.400 0.002 0.000 2.525 25 D HA 0.102 4.748 4.640 0.009 0.000 0.249 25 D C -1.833 174.476 176.300 0.015 0.000 1.072 25 D CA -0.887 53.118 54.000 0.008 0.000 1.067 25 D CB 1.696 42.497 40.800 0.002 0.000 1.282 25 D HN -0.538 7.825 8.370 0.004 0.009 0.587 26 L N -5.236 116.001 121.223 0.024 0.000 2.720 26 L HA 0.495 4.843 4.340 0.013 0.000 0.261 26 L C -1.552 175.330 176.870 0.021 0.000 1.046 26 L CA -1.321 53.529 54.840 0.016 0.000 0.886 26 L CB 3.591 45.651 42.059 0.003 0.000 1.493 26 L HN -0.035 8.217 8.230 0.036 0.000 0.407 27 D N -0.634 119.763 120.400 -0.004 0.000 2.498 27 D HA 0.011 4.759 4.640 0.016 -0.098 0.229 27 D C 0.308 176.546 176.300 -0.103 0.000 1.188 27 D CA -0.769 53.215 54.000 -0.027 0.000 1.028 27 D CB -1.670 39.107 40.800 -0.039 0.000 1.087 27 D HN 0.464 8.826 8.370 -0.013 0.000 0.510 28 E N 2.324 122.464 120.200 -0.100 0.000 2.267 28 E HA -0.380 3.868 4.350 -0.171 0.000 0.197 28 E C 1.568 177.692 176.600 -0.793 0.000 0.998 28 E CA 2.439 58.688 56.400 -0.251 0.000 0.830 28 E CB -0.412 29.297 29.700 0.015 0.000 0.751 28 E HN 0.058 8.394 8.360 0.019 0.036 0.491 29 c N -1.270 116.815 118.600 -0.858 0.000 2.403 29 c HA -0.311 3.338 4.570 -1.535 0.000 0.277 29 c C 1.520 175.353 174.090 -0.429 0.000 1.248 29 c CA 2.564 58.393 56.329 -0.833 0.000 1.762 29 c CB -2.022 40.319 42.510 -0.281 0.000 2.014 29 c HN 0.179 8.483 8.230 -0.430 -0.332 0.486 30 A N 0.270 122.925 122.820 -0.276 0.000 1.887 30 A HA -0.095 4.140 4.320 -0.142 0.000 0.210 30 A C 1.245 178.741 177.584 -0.146 0.000 1.221 30 A CA 1.811 53.750 52.037 -0.164 0.000 0.635 30 A CB 0.360 19.295 19.000 -0.109 0.000 0.881 30 A HN 0.226 8.077 8.150 -0.262 0.141 0.456 31 S N 0.675 116.289 115.700 -0.142 0.000 3.593 31 S HA -0.042 4.388 4.470 -0.065 0.000 0.224 31 S C -0.447 174.105 174.600 -0.080 0.000 1.333 31 S CA 0.053 58.199 58.200 -0.089 0.000 1.164 31 S CB -1.760 61.403 63.200 -0.061 0.000 1.281 31 S HN 0.070 8.179 8.310 -0.157 0.106 0.457 32 R N 3.733 124.182 120.500 -0.085 0.000 4.792 32 R HA -0.010 4.327 4.340 -0.006 0.000 0.205 32 R C -0.619 175.679 176.300 -0.002 0.000 1.875 32 R CA -0.918 55.163 56.100 -0.032 0.000 1.588 32 R CB -2.158 28.127 30.300 -0.026 0.000 1.401 32 R HN 0.130 8.253 8.270 -0.101 0.086 0.834 33 S N 0.249 115.949 115.700 -0.000 0.000 3.236 33 S HA -0.351 4.121 4.470 0.004 0.000 0.629 33 S C -0.337 174.261 174.600 -0.004 0.000 2.873 33 S CA 1.534 59.737 58.200 0.005 0.000 3.603 33 S CB 0.235 63.446 63.200 0.018 0.000 0.287 33 S HN 0.389 8.611 8.310 -0.006 0.084 1.458 34 K N 1.890 122.290 120.400 0.000 0.000 3.000 34 K HA -0.023 4.292 4.320 -0.008 0.000 0.265 34 K C -1.320 175.278 176.600 -0.004 0.000 1.260 34 K CA -0.492 55.793 56.287 -0.003 0.000 1.209 34 K CB -1.934 30.565 32.500 -0.000 0.000 1.484 34 K HN 0.103 8.357 8.250 0.005 0.000 0.283 35 S N -3.186 112.509 115.700 -0.009 0.000 3.628 35 S HA -0.390 4.106 4.470 -0.016 -0.036 0.373 35 S C 0.392 174.992 174.600 0.000 0.000 0.968 35 S CA 0.881 59.075 58.200 -0.010 0.000 1.215 35 S CB -1.741 61.451 63.200 -0.014 0.000 0.912 35 S HN 0.529 8.747 8.310 -0.013 0.084 0.495 36 G N -0.350 108.456 108.800 0.011 0.000 3.353 36 G HA2 -0.065 3.905 3.960 0.017 0.000 0.247 36 G HA3 -0.065 3.912 3.960 0.029 0.000 0.247 36 G C -0.782 174.136 174.900 0.029 0.000 1.025 36 G CA -0.112 45.001 45.100 0.022 0.000 1.863 36 G HN 0.438 8.735 8.290 0.011 0.000 0.635 37 E N 2.754 122.963 120.200 0.015 0.000 2.594 37 E HA -0.036 4.327 4.350 0.022 0.000 0.300 37 E C -0.558 176.052 176.600 0.017 0.000 1.568 37 E CA -1.087 55.320 56.400 0.011 0.000 1.811 37 E CB -1.864 27.829 29.700 -0.012 0.000 1.458 37 E HN 0.180 8.458 8.360 0.006 0.087 0.470 38 E N 1.741 121.957 120.200 0.027 0.000 2.346 38 E HA -0.111 4.251 4.350 0.019 0.000 0.317 38 E C -0.915 175.704 176.600 0.033 0.000 1.404 38 E CA 0.276 56.691 56.400 0.026 0.000 1.534 38 E CB -1.021 28.695 29.700 0.027 0.000 1.309 38 E HN -0.270 8.016 8.360 0.035 0.094 0.499 39 D N 0.569 120.987 120.400 0.030 0.000 2.614 39 D HA 0.135 4.797 4.640 0.037 0.000 0.203 39 D C -2.480 173.837 176.300 0.027 0.000 1.312 39 D CA -1.703 52.319 54.000 0.038 0.000 0.889 39 D CB 1.799 42.637 40.800 0.062 0.000 1.615 39 D HN -0.213 8.111 8.370 0.022 0.059 0.567 40 P HA 0.275 4.703 4.420 0.013 0.000 0.230 40 P C -1.363 175.951 177.300 0.022 0.000 1.791 40 P CA -0.178 62.933 63.100 0.019 0.000 1.020 40 P CB -1.129 30.581 31.700 0.017 0.000 1.977 41 Q N 0.762 120.573 119.800 0.019 0.000 2.462 41 Q HA 0.446 4.802 4.340 0.026 0.000 0.285 41 Q C -2.659 173.337 176.000 -0.006 0.000 1.035 41 Q CA -3.227 52.589 55.803 0.023 0.000 0.799 41 Q CB 3.858 32.628 28.738 0.054 0.000 1.452 41 Q HN -0.132 8.093 8.270 0.011 0.051 0.404 42 P HA 0.035 4.435 4.420 -0.033 0.000 0.268 42 P C -1.446 175.800 177.300 -0.090 0.000 1.541 42 P CA -0.539 62.546 63.100 -0.025 0.000 1.093 42 P CB -0.286 31.422 31.700 0.013 0.000 1.551 43 Q N 4.524 124.191 119.800 -0.221 0.000 2.282 43 Q HA -0.218 3.496 4.340 -1.044 0.000 0.276 43 Q C 0.277 176.081 176.000 -0.327 0.000 1.198 43 Q CA 1.043 56.473 55.803 -0.622 0.000 0.943 43 Q CB -1.426 26.934 28.738 -0.630 0.000 1.275 43 Q HN -0.221 7.952 8.270 -0.162 0.000 0.424 44 c N 4.748 123.282 118.600 -0.111 0.000 4.591 44 c HA -0.326 4.442 4.570 0.220 -0.066 0.308 44 c C 0.246 174.383 174.090 0.079 0.000 1.258 44 c CA 0.277 56.683 56.329 0.129 0.000 2.128 44 c CB -2.417 40.227 42.510 0.223 0.000 1.231 44 c HN 1.018 9.112 8.230 -0.051 0.105 0.742 45 Q N -0.181 119.661 119.800 0.070 0.000 2.142 45 Q HA -0.514 3.870 4.340 0.073 0.000 0.213 45 Q C 0.595 176.722 176.000 0.212 0.000 1.004 45 Q CA 2.656 58.522 55.803 0.105 0.000 0.883 45 Q CB 0.214 29.000 28.738 0.080 0.000 0.939 45 Q HN 0.306 8.613 8.270 0.062 0.000 0.413 46 H N -4.681 114.380 119.070 -0.015 0.000 2.343 46 H HA 0.102 4.613 4.556 -0.076 0.000 0.322 46 H C -0.182 175.122 175.328 -0.040 0.000 1.194 46 H CA 0.063 56.082 56.048 -0.049 0.000 1.780 46 H CB 2.978 32.704 29.762 -0.059 0.000 1.521 46 H HN 0.082 8.442 8.280 0.166 0.019 0.638 47 L N -6.489 114.808 121.223 0.123 0.000 2.424 47 L HA 0.477 4.810 4.340 -0.011 0.000 0.258 47 L C -1.835 175.016 176.870 -0.033 0.000 0.995 47 L CA -1.055 53.785 54.840 0.000 0.000 0.821 47 L CB 2.073 44.093 42.059 -0.064 0.000 1.383 47 L HN -0.576 7.755 8.230 0.169 0.000 0.410 48 c N -0.501 118.034 118.600 -0.107 0.000 2.345 48 c HA 0.570 5.276 4.570 0.018 -0.125 0.369 48 c C -0.222 173.570 174.090 -0.497 0.000 1.273 48 c CA -1.622 54.646 56.329 -0.101 0.000 2.310 48 c CB 1.544 44.080 42.510 0.044 0.000 2.219 48 c HN 0.462 8.619 8.230 -0.123 0.000 0.587 49 H N -0.307 118.501 119.070 -0.436 0.000 3.096 49 H HA 0.218 4.556 4.556 -0.364 0.000 0.335 49 H C -2.042 173.002 175.328 -0.475 0.000 0.990 49 H CA -0.515 55.121 56.048 -0.687 0.000 1.393 49 H CB 2.574 31.405 29.762 -1.551 0.000 1.742 49 H HN 0.809 8.841 8.280 -0.270 0.086 0.501 50 N N 4.848 123.543 118.700 -0.008 0.000 2.509 50 N HA 0.204 5.270 4.740 0.351 -0.116 0.287 50 N C -0.664 175.079 175.510 0.388 0.000 1.121 50 N CA 0.636 53.816 53.050 0.217 0.000 0.977 50 N CB 2.099 40.664 38.487 0.129 0.000 1.167 50 N HN 0.373 8.736 8.380 -0.029 0.000 0.476 51 Y N -1.415 119.018 120.300 0.221 0.000 2.895 51 Y HA 0.169 4.820 4.550 0.168 0.000 0.339 51 Y C -2.340 173.660 175.900 0.167 0.000 1.363 51 Y CA -1.637 56.595 58.100 0.221 0.000 1.085 51 Y CB 0.844 39.516 38.460 0.353 0.000 1.500 51 Y HN 0.741 9.291 8.280 0.641 0.115 0.442 52 V N -0.581 119.161 119.914 -0.288 0.000 2.673 52 V HA -0.114 4.048 4.120 -0.195 -0.159 0.303 52 V C 0.884 176.499 176.094 -0.798 0.000 1.046 52 V CA 0.923 62.986 62.300 -0.396 0.000 1.126 52 V CB -0.982 30.698 31.823 -0.239 0.000 0.934 52 V HN 0.119 8.245 8.190 -0.106 0.000 0.487 53 G N 6.963 115.538 108.800 -0.375 0.000 2.241 53 G HA2 -0.332 3.550 3.960 -0.130 0.000 0.244 53 G HA3 -0.332 3.416 3.960 -0.354 0.000 0.244 53 G C -0.818 174.065 174.900 -0.028 0.000 0.998 53 G CA -0.296 44.653 45.100 -0.251 0.000 0.621 53 G HN 1.076 9.599 8.290 -0.204 -0.355 0.519 54 G N 0.075 108.905 108.800 0.051 0.000 1.829 54 G HA2 -0.193 4.046 3.960 0.202 0.000 0.214 54 G HA3 -0.193 4.133 3.960 0.340 -0.162 0.214 54 G C -3.065 172.191 174.900 0.593 0.000 1.627 54 G CA 0.007 45.286 45.100 0.299 0.000 1.390 54 G HN 0.253 8.317 8.290 -0.110 0.160 0.458 55 Y N -0.413 120.168 120.300 0.469 0.000 2.689 55 Y HA 0.779 5.735 4.550 0.498 -0.107 0.333 55 Y C -3.015 173.112 175.900 0.378 0.000 1.208 55 Y CA -1.662 56.674 58.100 0.394 0.000 1.055 55 Y CB 3.152 41.707 38.460 0.158 0.000 1.304 55 Y HN -0.590 8.122 8.280 0.721 0.000 0.455 56 F N -4.419 115.387 119.950 -0.240 0.000 2.950 56 F HA 0.506 4.645 4.527 -0.648 0.000 0.327 56 F C -2.819 172.885 175.800 -0.160 0.000 1.197 56 F CA -2.260 55.491 58.000 -0.415 0.000 0.954 56 F CB 1.451 40.208 39.000 -0.404 0.000 1.442 56 F HN 0.554 8.660 8.300 -0.150 0.104 0.509 57 c N -2.167 116.445 118.600 0.021 0.000 3.213 57 c HA 0.726 5.409 4.570 0.019 -0.102 0.319 57 c C -1.508 172.699 174.090 0.194 0.000 1.386 57 c CA -1.028 55.341 56.329 0.067 0.000 1.494 57 c CB 3.879 46.446 42.510 0.095 0.000 1.905 57 c HN 0.120 8.480 8.230 0.216 0.000 0.456 58 S N -1.772 114.039 115.700 0.184 0.000 2.843 58 S HA 0.270 4.818 4.470 0.129 0.000 0.301 58 S C -2.183 172.493 174.600 0.127 0.000 1.206 58 S CA -1.178 57.127 58.200 0.174 0.000 0.875 58 S CB 1.759 65.110 63.200 0.251 0.000 1.248 58 S HN 0.857 9.249 8.310 0.137 0.000 0.555 59 c N -0.697 117.986 118.600 0.138 0.000 3.171 59 c HA 0.448 5.185 4.570 0.278 0.000 0.308 59 c C -1.090 173.163 174.090 0.272 0.000 1.334 59 c CA -1.703 54.742 56.329 0.193 0.000 1.473 59 c CB 4.205 46.714 42.510 -0.002 0.000 1.866 59 c HN 0.241 8.559 8.230 0.147 0.000 0.465 60 R N 1.866 122.619 120.500 0.421 0.000 2.570 60 R HA 0.203 4.601 4.340 0.095 0.000 0.277 60 R C -1.478 174.941 176.300 0.198 0.000 1.039 60 R CA -1.804 54.390 56.100 0.157 0.000 1.065 60 R CB -0.099 30.156 30.300 -0.075 0.000 0.964 60 R HN 0.476 9.462 8.270 1.193 0.000 0.428 61 P HA -0.151 4.349 4.420 0.134 0.000 0.269 61 P C 0.476 177.895 177.300 0.198 0.000 1.205 61 P CA 1.060 64.244 63.100 0.141 0.000 0.780 61 P CB 0.167 31.922 31.700 0.092 0.000 0.858 62 G N 0.106 109.002 108.800 0.160 0.000 2.900 62 G HA2 -0.404 3.604 3.960 0.080 0.000 0.223 62 G HA3 -0.404 3.663 3.960 0.178 0.000 0.223 62 G C -0.744 174.249 174.900 0.154 0.000 1.293 62 G CA 0.252 45.441 45.100 0.148 0.000 0.792 62 G HN 0.453 8.813 8.290 0.117 0.000 0.527 63 Y N 2.163 122.505 120.300 0.071 0.000 2.296 63 Y HA -0.015 4.665 4.550 0.031 -0.111 0.343 63 Y C -0.428 175.473 175.900 0.002 0.000 1.292 63 Y CA 1.014 59.142 58.100 0.047 0.000 1.490 63 Y CB 1.168 39.690 38.460 0.104 0.000 1.359 63 Y HN -0.646 7.873 8.280 0.554 0.093 0.599 64 E N -3.647 116.624 120.200 0.117 0.000 2.321 64 E HA 0.266 4.645 4.350 0.049 0.000 0.278 64 E C -2.010 174.595 176.600 0.008 0.000 0.902 64 E CA -1.862 54.563 56.400 0.041 0.000 0.758 64 E CB 4.437 34.142 29.700 0.009 0.000 1.213 64 E HN 0.594 9.031 8.360 0.128 0.000 0.426 65 L N 4.761 125.983 121.223 -0.001 0.000 2.361 65 L HA 0.074 4.548 4.340 -0.030 -0.152 0.278 65 L C 0.335 177.200 176.870 -0.009 0.000 1.113 65 L CA 0.228 55.061 54.840 -0.011 0.000 0.849 65 L CB 0.290 42.351 42.059 0.004 0.000 1.155 65 L HN 0.384 8.620 8.230 0.011 0.000 0.452 66 Q N 6.295 126.092 119.800 -0.005 0.000 2.500 66 Q HA -0.007 4.328 4.340 -0.009 0.000 0.215 66 Q C 1.666 177.659 176.000 -0.011 0.000 1.062 66 Q CA -0.946 54.855 55.803 -0.005 0.000 0.996 66 Q CB 0.262 29.002 28.738 0.004 0.000 1.239 66 Q HN 0.693 8.962 8.270 -0.002 0.000 0.578 67 E N 1.268 121.461 120.200 -0.013 0.000 2.219 67 E HA -0.407 3.927 4.350 -0.028 0.000 0.198 67 E C 0.829 177.415 176.600 -0.024 0.000 0.998 67 E CA 3.433 59.821 56.400 -0.020 0.000 0.818 67 E CB -0.848 28.842 29.700 -0.016 0.000 0.741 67 E HN 0.584 8.938 8.360 -0.010 0.000 0.477 68 D N -2.064 118.331 120.400 -0.008 0.000 2.310 68 D HA -0.263 4.372 4.640 -0.008 0.000 0.212 68 D C 0.278 176.550 176.300 -0.046 0.000 0.965 68 D CA 0.253 54.252 54.000 -0.002 0.000 0.879 68 D CB -0.601 40.224 40.800 0.041 0.000 0.921 68 D HN -0.151 8.165 8.370 0.001 0.055 0.510 69 R N -3.559 116.908 120.500 -0.054 0.000 3.336 69 R HA -0.431 3.933 4.340 -0.059 -0.059 0.260 69 R C -1.711 174.505 176.300 -0.139 0.000 1.032 69 R CA 1.315 57.348 56.100 -0.111 0.000 0.693 69 R CB -3.190 27.004 30.300 -0.177 0.000 1.134 69 R HN 0.036 8.113 8.270 -0.027 0.176 0.433 70 H N -6.997 112.064 119.070 -0.016 0.000 2.721 70 H HA 0.058 4.610 4.556 -0.006 0.000 0.184 70 H C -1.715 173.612 175.328 -0.000 0.000 0.894 70 H CA 0.072 56.119 56.048 -0.002 0.000 0.856 70 H CB 3.663 33.435 29.762 0.016 0.000 0.988 70 H HN -0.095 8.492 8.280 0.084 -0.257 0.520 71 S N 0.353 116.127 115.700 0.123 0.000 2.525 71 S HA 0.271 4.871 4.470 0.049 -0.101 0.278 71 S C -1.427 173.173 174.600 -0.000 0.000 1.234 71 S CA -0.765 57.468 58.200 0.054 0.000 1.058 71 S CB 0.702 63.935 63.200 0.054 0.000 0.983 71 S HN -0.243 8.654 8.310 0.121 -0.515 0.495 72 c N 6.796 125.357 118.600 -0.066 0.000 2.351 72 c HA 0.714 5.434 4.570 -0.077 -0.196 0.326 72 c C -0.738 173.398 174.090 0.076 0.000 1.272 72 c CA -0.834 55.417 56.329 -0.130 0.000 1.650 72 c CB 1.782 43.898 42.510 -0.657 0.000 2.257 72 c HN 0.488 9.055 8.230 -0.042 -0.362 0.505 73 Q N 2.066 121.925 119.800 0.099 0.000 2.445 73 Q HA 0.387 4.825 4.340 0.164 0.000 0.281 73 Q C -0.924 174.949 176.000 -0.212 0.000 1.101 73 Q CA -2.115 53.719 55.803 0.050 0.000 0.833 73 Q CB 3.685 32.416 28.738 -0.012 0.000 1.416 73 Q HN 0.834 9.130 8.270 0.043 0.000 0.451 74 A N -0.727 121.751 122.820 -0.571 0.000 3.117 74 A HA 0.048 3.737 4.320 -1.052 0.000 0.255 74 A C -1.190 176.198 177.584 -0.325 0.000 1.583 74 A CA -0.092 51.467 52.037 -0.798 0.000 1.234 74 A CB -1.638 16.830 19.000 -0.887 0.000 1.076 74 A HN 0.461 8.393 8.150 -0.364 0.000 0.653 75 E N 0.000 120.082 120.200 -0.196 0.000 2.725 75 E HA 0.000 4.297 4.350 -0.088 0.000 0.291 75 E CA 0.000 56.339 56.400 -0.102 0.000 0.976 75 E CB 0.000 29.648 29.700 -0.086 0.000 0.812 75 E HN 0.000 8.136 8.360 -0.189 0.111 0.440