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 1qhk_14_A DATA FIRST_RESID 6 DATA SEQUENCE GNFYAVRKGR ETGIYNTWNE CKNQVDGYGG AIYKKFNSYE QAKSFLG 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 4.111 3.960 0.252 0.000 0.244 6 G C 0.000 175.033 174.900 0.222 0.000 0.946 6 G CA 0.000 45.277 45.100 0.295 0.000 0.502 7 N N -1.925 116.920 118.700 0.240 0.000 3.439 7 N HA 0.232 5.128 4.740 0.259 0.000 0.313 7 N C -2.460 173.134 175.510 0.141 0.000 1.598 7 N CA -0.901 52.290 53.050 0.235 0.000 0.830 7 N CB 3.493 42.135 38.487 0.260 0.000 1.849 7 N HN 0.042 8.438 8.380 0.260 0.140 0.598 8 F N -3.126 116.923 119.950 0.165 0.000 2.422 8 F HA 0.281 5.097 4.527 0.246 -0.142 0.333 8 F C -0.814 175.082 175.800 0.161 0.000 1.095 8 F CA -1.185 56.933 58.000 0.197 0.000 1.038 8 F CB 2.614 41.724 39.000 0.184 0.000 1.156 8 F HN 0.096 8.699 8.300 0.506 0.000 0.483 9 Y N 2.931 123.384 120.300 0.256 0.000 2.333 9 Y HA 0.113 4.780 4.550 0.194 0.000 0.324 9 Y C -1.396 174.427 175.900 -0.128 0.000 1.033 9 Y CA -0.695 57.474 58.100 0.115 0.000 1.224 9 Y CB 3.192 41.768 38.460 0.193 0.000 1.120 9 Y HN 0.261 8.719 8.280 0.359 0.037 0.457 10 A N 8.404 131.381 122.820 0.261 0.000 2.666 10 A HA 0.226 4.547 4.320 0.002 0.000 0.301 10 A C -1.789 175.883 177.584 0.148 0.000 1.470 10 A CA -0.049 52.070 52.037 0.137 0.000 1.159 10 A CB -0.884 18.248 19.000 0.219 0.000 1.116 10 A HN 0.866 9.204 8.150 0.313 0.000 0.548 11 V N 3.839 123.685 119.914 -0.113 0.000 2.919 11 V HA 0.224 4.447 4.120 0.171 0.000 0.316 11 V C -0.923 175.184 176.094 0.021 0.000 1.077 11 V CA -1.577 60.727 62.300 0.006 0.000 0.977 11 V CB 2.973 34.777 31.823 -0.031 0.000 1.039 11 V HN 0.629 8.436 8.190 -0.454 0.111 0.441 12 R N -1.095 119.455 120.500 0.085 0.000 2.485 12 R HA 0.160 4.552 4.340 0.087 0.000 0.250 12 R C -1.136 175.209 176.300 0.074 0.000 0.688 12 R CA -0.239 55.908 56.100 0.078 0.000 0.904 12 R CB 1.624 31.962 30.300 0.065 0.000 1.367 12 R HN 0.281 8.616 8.270 0.109 0.000 0.585 13 K N 2.062 122.509 120.400 0.078 0.000 2.036 13 K HA -0.176 4.185 4.320 0.069 0.000 0.246 13 K C 0.115 176.748 176.600 0.055 0.000 1.148 13 K CA 1.174 57.502 56.287 0.067 0.000 1.200 13 K CB -1.126 31.412 32.500 0.063 0.000 0.964 13 K HN 0.151 8.453 8.250 0.087 0.000 0.364 14 G N 3.862 112.692 108.800 0.050 0.000 2.421 14 G HA2 -0.383 3.600 3.960 0.038 0.000 0.300 14 G HA3 -0.383 3.601 3.960 0.039 0.000 0.300 14 G C -1.032 173.893 174.900 0.040 0.000 0.974 14 G CA 0.725 45.850 45.100 0.042 0.000 1.062 14 G HN 0.018 8.337 8.290 0.051 0.001 0.514 15 R N -1.669 118.859 120.500 0.047 0.000 2.680 15 R HA 0.076 4.439 4.340 0.037 0.000 0.269 15 R C -1.739 174.595 176.300 0.056 0.000 1.026 15 R CA -1.510 54.618 56.100 0.046 0.000 0.889 15 R CB 2.838 33.165 30.300 0.046 0.000 1.241 15 R HN -0.693 7.518 8.270 0.052 0.090 0.463 16 E N 6.094 126.324 120.200 0.051 0.000 1.999 16 E HA -0.050 4.333 4.350 0.056 0.000 0.296 16 E C -0.581 176.069 176.600 0.083 0.000 1.187 16 E CA 0.438 56.872 56.400 0.057 0.000 1.229 16 E CB -0.593 29.133 29.700 0.043 0.000 1.131 16 E HN 0.282 8.667 8.360 0.041 0.000 0.478 17 T N 1.184 115.805 114.554 0.113 0.000 2.589 17 T HA 0.466 4.940 4.350 0.207 0.000 0.178 17 T C 0.134 174.924 174.700 0.150 0.000 0.708 17 T CA -1.191 61.030 62.100 0.201 0.000 1.734 17 T CB 1.593 70.659 68.868 0.330 0.000 2.792 17 T HN 0.017 8.270 8.240 0.097 0.046 0.406 18 G N 1.390 110.213 108.800 0.039 0.000 2.250 18 G HA2 -0.111 3.863 3.960 0.003 0.000 0.252 18 G HA3 -0.111 3.885 3.960 0.059 0.000 0.252 18 G C -2.224 172.516 174.900 -0.267 0.000 1.325 18 G CA -0.622 44.463 45.100 -0.026 0.000 1.091 18 G HN -0.135 8.154 8.290 -0.001 0.000 0.476 19 I N 1.845 122.392 120.570 -0.038 0.000 2.396 19 I HA 0.244 4.558 4.170 -0.156 -0.237 0.289 19 I C 0.202 176.326 176.117 0.011 0.000 1.056 19 I CA -0.091 61.209 61.300 0.000 0.000 1.365 19 I CB -0.603 37.634 38.000 0.395 0.000 1.407 19 I HN 0.069 8.358 8.210 0.131 0.000 0.509 20 Y N 8.332 128.764 120.300 0.219 0.000 2.518 20 Y HA 0.113 4.669 4.550 0.010 0.000 0.332 20 Y C -0.571 175.253 175.900 -0.127 0.000 1.276 20 Y CA -1.746 56.387 58.100 0.054 0.000 1.418 20 Y CB 1.624 40.111 38.460 0.045 0.000 1.527 20 Y HN 0.546 8.536 8.280 -0.329 0.093 0.549 21 N N -0.105 118.531 118.700 -0.107 0.000 2.635 21 N HA 0.148 4.342 4.740 -1.062 -0.091 0.252 21 N C -1.774 173.566 175.510 -0.282 0.000 1.589 21 N CA -0.707 51.942 53.050 -0.668 0.000 0.828 21 N CB 0.410 38.334 38.487 -0.938 0.000 1.403 21 N HN 0.205 8.610 8.380 0.041 0.000 0.518 22 T N -0.613 113.904 114.554 -0.061 0.000 2.749 22 T HA 0.264 4.630 4.350 0.028 0.000 0.310 22 T C -0.247 174.565 174.700 0.185 0.000 1.496 22 T CA -0.926 61.195 62.100 0.034 0.000 1.006 22 T CB 1.539 70.398 68.868 -0.015 0.000 1.457 22 T HN -0.027 8.230 8.240 0.029 0.000 0.497 23 W N 2.729 124.014 121.300 -0.025 0.000 2.444 23 W HA -0.142 4.532 4.660 0.023 0.000 0.308 23 W C -0.138 176.363 176.519 -0.030 0.000 1.183 23 W CA 2.320 59.662 57.345 -0.005 0.000 1.340 23 W CB 0.798 30.253 29.460 -0.009 0.000 1.138 23 W HN 0.439 8.788 8.180 0.283 0.000 0.510 24 N N -1.076 117.536 118.700 -0.147 0.000 2.013 24 N HA -0.386 4.063 4.740 -0.486 0.000 0.195 24 N C 1.562 176.859 175.510 -0.356 0.000 1.051 24 N CA 3.218 56.075 53.050 -0.320 0.000 0.851 24 N CB -1.291 37.096 38.487 -0.167 0.000 1.044 24 N HN 0.005 8.427 8.380 0.069 0.000 0.422 25 E N -0.484 119.546 120.200 -0.284 0.000 2.136 25 E HA -0.291 3.717 4.350 -0.571 0.000 0.202 25 E C 2.371 178.712 176.600 -0.432 0.000 1.019 25 E CA 2.639 58.766 56.400 -0.455 0.000 0.819 25 E CB -0.905 28.574 29.700 -0.367 0.000 0.739 25 E HN 0.529 8.774 8.360 -0.191 0.000 0.458 26 C N 0.007 119.197 119.300 -0.184 0.000 3.954 26 C HA -0.317 4.141 4.460 -0.002 0.000 0.296 26 C C 1.577 176.284 174.990 -0.471 0.000 1.240 26 C CA 3.286 62.248 59.018 -0.094 0.000 1.821 26 C CB 0.262 28.148 27.740 0.242 0.000 2.078 26 C HN -0.624 7.466 8.230 -0.106 0.076 0.434 27 K N -0.628 119.383 120.400 -0.649 0.000 2.052 27 K HA -0.404 3.750 4.320 -0.531 -0.152 0.215 27 K C 3.364 179.646 176.600 -0.530 0.000 1.053 27 K CA 2.852 58.718 56.287 -0.701 0.000 0.934 27 K CB -0.879 30.903 32.500 -1.197 0.000 0.717 27 K HN -0.251 7.513 8.250 -0.810 0.000 0.450 28 N N -0.934 117.458 118.700 -0.514 0.000 2.060 28 N HA -0.303 4.255 4.740 -0.304 0.000 0.195 28 N C 1.981 177.236 175.510 -0.424 0.000 1.028 28 N CA 2.787 55.606 53.050 -0.385 0.000 0.861 28 N CB -0.049 38.229 38.487 -0.349 0.000 1.029 28 N HN 0.305 8.236 8.380 -0.589 0.095 0.428 29 Q N -3.298 116.195 119.800 -0.512 0.000 2.297 29 Q HA -0.095 3.972 4.340 -0.456 0.000 0.204 29 Q C -0.022 175.559 176.000 -0.699 0.000 0.962 29 Q CA 1.449 56.936 55.803 -0.528 0.000 0.879 29 Q CB 0.774 29.233 28.738 -0.466 0.000 0.947 29 Q HN -0.307 7.456 8.270 -0.533 0.187 0.462 30 V N -6.886 112.598 119.914 -0.716 0.000 2.791 30 V HA 0.279 3.651 4.120 -1.246 0.000 0.258 30 V C -1.886 174.005 176.094 -0.338 0.000 0.875 30 V CA -2.237 59.621 62.300 -0.736 0.000 0.922 30 V CB 1.360 32.774 31.823 -0.682 0.000 1.034 30 V HN -0.594 7.051 8.190 -0.621 0.172 0.492 31 D N 6.181 126.519 120.400 -0.102 0.000 2.514 31 D HA 0.109 4.728 4.640 -0.035 0.000 0.267 31 D C 0.032 176.502 176.300 0.282 0.000 1.165 31 D CA -0.918 53.121 54.000 0.065 0.000 0.958 31 D CB -0.721 40.060 40.800 -0.032 0.000 0.992 31 D HN 0.293 8.538 8.370 -0.207 0.000 0.506 32 G N 3.596 112.567 108.800 0.286 0.000 2.237 32 G HA2 -0.284 3.728 3.960 0.087 0.000 0.153 32 G HA3 -0.284 3.685 3.960 0.015 0.000 0.153 32 G C -1.270 173.650 174.900 0.033 0.000 1.039 32 G CA -0.226 44.944 45.100 0.117 0.000 0.719 32 G HN -0.037 8.399 8.290 0.242 0.000 0.491 33 Y N 0.300 120.612 120.300 0.019 0.000 2.712 33 Y HA 0.080 4.652 4.550 0.037 0.000 0.328 33 Y C -0.213 175.753 175.900 0.110 0.000 0.995 33 Y CA -1.918 56.213 58.100 0.052 0.000 1.283 33 Y CB -0.486 38.004 38.460 0.050 0.000 1.092 33 Y HN -0.570 8.000 8.280 0.483 0.000 0.519 34 G N 1.559 110.457 108.800 0.163 0.000 2.744 34 G HA2 -0.140 3.936 3.960 0.194 0.000 0.211 34 G HA3 -0.140 3.878 3.960 0.096 0.000 0.211 34 G C 0.198 175.181 174.900 0.140 0.000 1.143 34 G CA 0.375 45.566 45.100 0.150 0.000 0.788 34 G HN 0.455 8.786 8.290 0.069 0.000 0.534 35 G N -1.136 107.755 108.800 0.151 0.000 2.945 35 G HA2 -0.065 3.944 3.960 0.081 0.000 0.225 35 G HA3 -0.065 3.947 3.960 0.088 0.000 0.225 35 G C -0.154 174.840 174.900 0.158 0.000 1.046 35 G CA -0.273 44.896 45.100 0.115 0.000 0.842 35 G HN -0.282 8.042 8.290 0.172 0.069 0.543 36 A N 0.119 123.102 122.820 0.271 0.000 2.547 36 A HA -0.090 4.372 4.320 0.236 0.000 0.233 36 A C -0.388 177.317 177.584 0.202 0.000 1.067 36 A CA 0.352 52.554 52.037 0.275 0.000 0.763 36 A CB 0.508 19.692 19.000 0.307 0.000 1.007 36 A HN -0.496 7.741 8.150 0.338 0.116 0.506 37 I N 1.782 122.442 120.570 0.149 0.000 2.365 37 I HA -0.007 4.165 4.170 0.003 0.000 0.291 37 I C -1.721 174.518 176.117 0.204 0.000 1.004 37 I CA -0.182 61.172 61.300 0.090 0.000 1.311 37 I CB 0.010 38.055 38.000 0.074 0.000 1.401 37 I HN -0.147 8.145 8.210 0.137 0.000 0.491 38 Y N 3.833 124.210 120.300 0.129 0.000 2.583 38 Y HA 0.192 4.962 4.550 0.186 -0.108 0.330 38 Y C -2.602 173.437 175.900 0.232 0.000 1.185 38 Y CA -1.401 56.829 58.100 0.216 0.000 1.107 38 Y CB 1.848 40.475 38.460 0.278 0.000 1.344 38 Y HN -0.137 8.045 8.280 -0.163 0.000 0.463 39 K N 3.717 124.435 120.400 0.531 0.000 2.562 39 K HA 0.321 4.711 4.320 0.117 0.000 0.206 39 K C -1.276 175.422 176.600 0.164 0.000 1.033 39 K CA -1.561 54.894 56.287 0.280 0.000 1.029 39 K CB 0.865 33.544 32.500 0.298 0.000 1.393 39 K HN 0.691 9.180 8.250 0.580 0.110 0.539 40 K N 3.832 124.215 120.400 -0.028 0.000 2.518 40 K HA -0.258 3.139 4.320 -1.539 0.000 0.276 40 K C -0.822 175.436 176.600 -0.571 0.000 0.974 40 K CA 1.582 57.427 56.287 -0.736 0.000 0.986 40 K CB 0.419 32.536 32.500 -0.638 0.000 0.901 40 K HN 0.182 8.684 8.250 0.420 0.000 0.497 41 F N 2.989 122.756 119.950 -0.305 0.000 2.741 41 F HA 0.084 4.505 4.527 -0.177 0.000 0.313 41 F C -2.456 173.348 175.800 0.007 0.000 1.153 41 F CA -0.229 57.687 58.000 -0.140 0.000 0.931 41 F CB 4.493 43.424 39.000 -0.114 0.000 1.335 41 F HN 0.364 8.482 8.300 -0.303 0.000 0.460 42 N N 0.578 119.436 118.700 0.264 0.000 2.433 42 N HA 0.106 5.084 4.740 0.398 0.000 0.270 42 N C -1.903 173.491 175.510 -0.193 0.000 1.354 42 N CA -0.061 53.090 53.050 0.168 0.000 0.889 42 N CB 0.520 39.065 38.487 0.097 0.000 1.285 42 N HN 0.207 8.809 8.380 0.371 0.000 0.503 43 S N -2.369 113.021 115.700 -0.517 0.000 2.305 43 S HA 0.036 3.732 4.470 -1.288 0.000 0.208 43 S C 0.054 174.230 174.600 -0.707 0.000 0.797 43 S CA 0.095 57.799 58.200 -0.826 0.000 1.007 43 S CB 0.379 63.372 63.200 -0.345 0.000 1.334 43 S HN -0.976 7.149 8.310 -0.203 0.063 0.380 44 Y N 7.787 127.481 120.300 -1.010 0.000 2.264 44 Y HA -0.482 4.067 4.550 -0.001 0.000 0.282 44 Y C 0.597 176.343 175.900 -0.257 0.000 1.204 44 Y CA 3.967 61.937 58.100 -0.217 0.000 1.228 44 Y CB 0.241 38.771 38.460 0.116 0.000 0.971 44 Y HN 0.712 7.741 8.280 -2.085 0.000 0.538 45 E N -2.634 117.358 120.200 -0.347 0.000 2.106 45 E HA -0.353 3.782 4.350 -0.358 0.000 0.192 45 E C 2.768 179.100 176.600 -0.446 0.000 0.984 45 E CA 3.167 59.362 56.400 -0.341 0.000 0.806 45 E CB -0.752 28.843 29.700 -0.175 0.000 0.750 45 E HN -0.179 7.969 8.360 -0.276 0.046 0.458 46 Q N -0.778 118.695 119.800 -0.545 0.000 2.033 46 Q HA -0.168 3.923 4.340 -0.415 0.000 0.196 46 Q C 2.257 177.441 176.000 -1.361 0.000 0.970 46 Q CA 2.776 58.141 55.803 -0.729 0.000 0.828 46 Q CB 0.025 28.434 28.738 -0.547 0.000 0.895 46 Q HN 0.655 8.488 8.270 -0.505 0.135 0.440 47 A N 0.268 121.978 122.820 -1.851 0.000 1.873 47 A HA -0.425 2.693 4.320 -2.003 0.000 0.218 47 A C 1.715 178.924 177.584 -0.626 0.000 1.193 47 A CA 3.559 54.758 52.037 -1.397 0.000 0.629 47 A CB -1.072 17.633 19.000 -0.493 0.000 0.826 47 A HN -0.327 6.958 8.150 -1.441 0.000 0.447 48 K N -1.515 118.442 120.400 -0.739 0.000 2.001 48 K HA -0.344 3.693 4.320 -0.472 0.000 0.214 48 K C 2.152 178.546 176.600 -0.344 0.000 1.050 48 K CA 2.972 58.869 56.287 -0.649 0.000 0.934 48 K CB -0.357 31.454 32.500 -1.148 0.000 0.718 48 K HN 0.240 7.816 8.250 -0.913 0.127 0.443 49 S N -2.112 113.388 115.700 -0.334 0.000 2.423 49 S HA -0.249 4.134 4.470 -0.146 0.000 0.238 49 S C 1.663 176.228 174.600 -0.059 0.000 1.028 49 S CA 2.840 60.942 58.200 -0.163 0.000 1.000 49 S CB -0.330 62.791 63.200 -0.132 0.000 0.797 49 S HN -0.499 7.427 8.310 -0.447 0.116 0.487 50 F N 0.153 119.942 119.950 -0.269 0.000 2.149 50 F HA -0.190 4.300 4.527 -0.062 0.000 0.294 50 F C 1.222 176.972 175.800 -0.084 0.000 1.095 50 F CA 2.196 60.125 58.000 -0.117 0.000 1.276 50 F CB 0.397 39.379 39.000 -0.031 0.000 1.023 50 F HN -0.551 7.529 8.300 -0.092 0.165 0.480 51 L N -2.561 118.692 121.223 0.051 0.000 1.933 51 L HA -0.311 4.061 4.340 0.052 0.000 0.220 51 L C 1.111 177.958 176.870 -0.038 0.000 1.078 51 L CA 2.210 57.056 54.840 0.010 0.000 0.773 51 L CB -0.134 41.917 42.059 -0.014 0.000 0.890 51 L HN -0.187 7.972 8.230 0.012 0.078 0.434 52 G N 0.000 108.766 108.800 -0.056 0.000 0.000 52 G HA2 0.000 nan 3.960 nan 0.000 0.000 52 G HA3 0.000 3.938 3.960 -0.037 0.000 0.000 52 G CA 0.000 45.067 45.100 -0.056 0.000 0.000 52 G HN 0.000 8.249 8.290 -0.069 0.000 0.000