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 1t8z_1_D DATA FIRST_RESID 7 DATA SEQUENCE DQWSSDWQTW NAKWDQWSND WNAWRSDWQA WKDDWARWNQ RWDNWAT 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.216 176.300 -0.141 0.000 2.045 7 D CA 0.000 54.001 54.000 0.001 0.000 0.868 7 D CB 0.000 40.910 40.800 0.183 0.000 0.688 8 Q N 0.236 120.031 119.800 -0.008 0.000 2.369 8 Q HA -0.038 4.360 4.340 0.096 0.000 0.206 8 Q C 1.961 177.969 176.000 0.014 0.000 0.963 8 Q CA 0.810 56.605 55.803 -0.014 0.000 0.894 8 Q CB -0.015 28.749 28.738 0.044 0.000 0.965 8 Q HN 0.523 nan 8.270 nan 0.000 0.475 9 W N -0.366 120.968 121.300 0.056 0.000 2.304 9 W HA -0.223 4.494 4.660 0.095 0.000 0.315 9 W C 1.741 178.338 176.519 0.130 0.000 1.233 9 W CA 1.210 58.600 57.345 0.075 0.000 1.261 9 W CB -1.252 28.223 29.460 0.025 0.000 1.150 9 W HN 0.087 nan 8.180 nan 0.000 0.494 10 S N 1.395 116.635 115.700 -0.767 0.000 2.368 10 S HA -0.224 4.304 4.470 0.096 0.000 0.225 10 S C 2.298 176.828 174.600 -0.118 0.000 1.030 10 S CA 2.686 60.474 58.200 -0.686 0.000 0.999 10 S CB -0.824 61.578 63.200 -1.329 0.000 0.844 10 S HN 0.474 nan 8.310 nan 0.000 0.459 11 S N 1.028 116.651 115.700 -0.128 0.000 2.368 11 S HA -0.104 4.423 4.470 0.096 0.000 0.224 11 S C 1.547 176.199 174.600 0.085 0.000 1.029 11 S CA 1.279 59.471 58.200 -0.013 0.000 0.988 11 S CB -0.785 62.392 63.200 -0.037 0.000 0.838 11 S HN 0.499 nan 8.310 nan 0.000 0.462 12 D N 0.469 120.948 120.400 0.133 0.000 2.144 12 D HA -0.084 4.614 4.640 0.096 0.000 0.199 12 D C 1.505 177.980 176.300 0.293 0.000 0.984 12 D CA 0.935 55.053 54.000 0.197 0.000 0.834 12 D CB -0.430 40.495 40.800 0.209 0.000 0.955 12 D HN 0.632 nan 8.370 nan 0.000 0.465 13 W N 1.065 122.473 121.300 0.180 0.000 2.418 13 W HA -0.138 4.580 4.660 0.097 0.000 0.292 13 W C 1.667 178.317 176.519 0.218 0.000 1.213 13 W CA 0.508 57.996 57.345 0.238 0.000 1.283 13 W CB 0.190 29.819 29.460 0.282 0.000 1.119 13 W HN -0.076 nan 8.180 nan 0.000 0.542 14 Q N 0.257 120.164 119.800 0.179 0.000 2.084 14 Q HA -0.132 4.265 4.340 0.096 0.000 0.202 14 Q C 2.168 178.154 176.000 -0.024 0.000 0.978 14 Q CA 2.428 58.257 55.803 0.043 0.000 0.844 14 Q CB -1.120 27.662 28.738 0.073 0.000 0.898 14 Q HN 0.167 nan 8.270 nan 0.000 0.426 15 T N -0.408 114.164 114.554 0.030 0.000 2.652 15 T HA -0.195 4.213 4.350 0.096 0.000 0.267 15 T C 1.285 175.985 174.700 0.000 0.000 1.039 15 T CA 1.456 63.572 62.100 0.026 0.000 1.153 15 T CB -0.581 68.328 68.868 0.067 0.000 0.863 15 T HN 0.540 nan 8.240 nan 0.000 0.428 16 W N 2.383 123.604 121.300 -0.131 0.000 2.374 16 W HA -0.051 4.665 4.660 0.094 0.000 0.288 16 W C 2.166 178.553 176.519 -0.220 0.000 1.218 16 W CA 0.604 57.852 57.345 -0.162 0.000 1.245 16 W CB -0.375 28.983 29.460 -0.170 0.000 1.126 16 W HN 0.129 nan 8.180 nan 0.000 0.545 17 N N 0.589 119.058 118.700 -0.385 0.000 2.120 17 N HA -0.192 4.605 4.740 0.096 0.000 0.188 17 N C 1.801 177.167 175.510 -0.240 0.000 1.024 17 N CA 2.074 54.877 53.050 -0.411 0.000 0.852 17 N CB -0.778 37.508 38.487 -0.335 0.000 1.003 17 N HN 0.265 nan 8.380 nan 0.000 0.424 18 A N 1.142 123.857 122.820 -0.176 0.000 1.877 18 A HA -0.159 4.219 4.320 0.096 0.000 0.216 18 A C 2.226 179.711 177.584 -0.166 0.000 1.186 18 A CA 1.459 53.425 52.037 -0.119 0.000 0.620 18 A CB -0.527 18.430 19.000 -0.073 0.000 0.822 18 A HN 0.273 nan 8.150 nan 0.000 0.443 19 K N -1.181 119.076 120.400 -0.239 0.000 2.044 19 K HA -0.223 4.154 4.320 0.096 0.000 0.210 19 K C 2.003 178.402 176.600 -0.335 0.000 1.049 19 K CA 1.866 57.988 56.287 -0.275 0.000 0.927 19 K CB -0.318 31.964 32.500 -0.364 0.000 0.713 19 K HN 0.810 nan 8.250 nan 0.000 0.443 20 W N 2.179 123.037 121.300 -0.737 0.000 2.355 20 W HA -0.223 4.496 4.660 0.099 0.000 0.309 20 W C 1.061 177.475 176.519 -0.176 0.000 1.206 20 W CA 1.585 58.568 57.345 -0.604 0.000 1.284 20 W CB -0.419 28.444 29.460 -0.995 0.000 1.145 20 W HN 0.129 nan 8.180 nan 0.000 0.502 21 D N 0.379 120.694 120.400 -0.142 0.000 2.149 21 D HA -0.229 4.468 4.640 0.096 0.000 0.198 21 D C 2.158 178.342 176.300 -0.193 0.000 0.990 21 D CA 1.840 55.776 54.000 -0.105 0.000 0.839 21 D CB -0.605 40.192 40.800 -0.005 0.000 0.948 21 D HN 0.411 nan 8.370 nan 0.000 0.460 22 Q N -1.068 118.629 119.800 -0.171 0.000 2.123 22 Q HA -0.115 4.283 4.340 0.096 0.000 0.199 22 Q C 1.993 177.878 176.000 -0.191 0.000 0.966 22 Q CA 0.879 56.597 55.803 -0.142 0.000 0.845 22 Q CB -0.143 28.539 28.738 -0.094 0.000 0.907 22 Q HN 0.399 nan 8.270 nan 0.000 0.439 23 W N 0.665 121.753 121.300 -0.353 0.000 2.381 23 W HA -0.167 4.542 4.660 0.083 0.000 0.301 23 W C 2.508 178.810 176.519 -0.362 0.000 1.205 23 W CA 1.568 58.702 57.345 -0.352 0.000 1.285 23 W CB -0.400 28.794 29.460 -0.443 0.000 1.133 23 W HN -0.007 nan 8.180 nan 0.000 0.521 24 S N 0.560 115.867 115.700 -0.655 0.000 2.368 24 S HA -0.234 4.293 4.470 0.096 0.000 0.225 24 S C 1.759 176.124 174.600 -0.390 0.000 1.030 24 S CA 1.884 59.699 58.200 -0.641 0.000 0.999 24 S CB -0.614 62.319 63.200 -0.446 0.000 0.844 24 S HN 0.355 nan 8.310 nan 0.000 0.459 25 N N 1.594 120.118 118.700 -0.293 0.000 2.244 25 N HA -0.039 4.759 4.740 0.096 0.000 0.183 25 N C 1.255 176.632 175.510 -0.220 0.000 1.016 25 N CA 1.148 54.086 53.050 -0.185 0.000 0.866 25 N CB -0.612 37.797 38.487 -0.130 0.000 0.980 25 N HN 0.457 nan 8.380 nan 0.000 0.430 26 D N 0.060 120.268 120.400 -0.319 0.000 2.144 26 D HA -0.162 4.535 4.640 0.096 0.000 0.199 26 D C 1.733 177.857 176.300 -0.294 0.000 0.984 26 D CA 0.417 54.246 54.000 -0.285 0.000 0.834 26 D CB -0.295 40.320 40.800 -0.308 0.000 0.955 26 D HN 0.440 nan 8.370 nan 0.000 0.465 27 W N 2.066 122.934 121.300 -0.720 0.000 2.363 27 W HA -0.144 4.566 4.660 0.084 0.000 0.296 27 W C 1.260 177.678 176.519 -0.169 0.000 1.212 27 W CA 0.734 57.757 57.345 -0.536 0.000 1.260 27 W CB -0.282 28.579 29.460 -0.999 0.000 1.131 27 W HN -0.102 nan 8.180 nan 0.000 0.530 28 N N 1.239 119.805 118.700 -0.223 0.000 2.188 28 N HA -0.122 4.675 4.740 0.096 0.000 0.184 28 N C 2.013 177.385 175.510 -0.230 0.000 1.018 28 N CA 2.304 55.230 53.050 -0.206 0.000 0.858 28 N CB -0.977 37.480 38.487 -0.050 0.000 0.989 28 N HN 0.218 nan 8.380 nan 0.000 0.426 29 A N -0.175 122.541 122.820 -0.174 0.000 1.898 29 A HA -0.137 4.241 4.320 0.096 0.000 0.216 29 A C 2.176 179.666 177.584 -0.157 0.000 1.181 29 A CA 1.155 53.110 52.037 -0.136 0.000 0.620 29 A CB -1.129 17.817 19.000 -0.090 0.000 0.819 29 A HN 0.505 nan 8.150 nan 0.000 0.442 30 W N 0.687 121.815 121.300 -0.288 0.000 2.335 30 W HA -0.198 4.407 4.660 -0.092 0.000 0.311 30 W C 2.409 178.750 176.519 -0.297 0.000 1.213 30 W CA 2.144 59.326 57.345 -0.272 0.000 1.274 30 W CB -0.269 29.010 29.460 -0.302 0.000 1.148 30 W HN 0.298 nan 8.180 nan 0.000 0.498 31 R N 0.104 120.219 120.500 -0.643 0.000 2.103 31 R HA -0.198 4.199 4.340 0.096 0.000 0.242 31 R C 2.413 178.450 176.300 -0.438 0.000 1.142 31 R CA 2.146 57.825 56.100 -0.701 0.000 0.960 31 R CB -0.753 29.160 30.300 -0.646 0.000 0.858 31 R HN 0.124 nan 8.270 nan 0.000 0.439 32 S N 0.635 116.139 115.700 -0.326 0.000 2.359 32 S HA -0.154 4.373 4.470 0.096 0.000 0.224 32 S C 1.295 175.761 174.600 -0.224 0.000 1.035 32 S CA 1.671 59.746 58.200 -0.208 0.000 1.018 32 S CB -0.320 62.786 63.200 -0.157 0.000 0.876 32 S HN 0.413 nan 8.310 nan 0.000 0.448 33 D N -0.388 119.828 120.400 -0.306 0.000 2.149 33 D HA -0.113 4.584 4.640 0.096 0.000 0.198 33 D C 1.411 177.539 176.300 -0.287 0.000 0.990 33 D CA 0.769 54.604 54.000 -0.275 0.000 0.839 33 D CB -0.251 40.380 40.800 -0.282 0.000 0.948 33 D HN 0.589 nan 8.370 nan 0.000 0.460 34 W N 1.427 122.303 121.300 -0.706 0.000 2.453 34 W HA -0.077 4.602 4.660 0.031 0.000 0.289 34 W C 2.252 178.670 176.519 -0.168 0.000 1.215 34 W CA 0.945 57.951 57.345 -0.566 0.000 1.297 34 W CB -0.030 28.738 29.460 -1.153 0.000 1.113 34 W HN -0.058 nan 8.180 nan 0.000 0.551 35 Q N -0.033 119.716 119.800 -0.086 0.000 2.167 35 Q HA -0.124 4.274 4.340 0.096 0.000 0.202 35 Q C 2.403 178.274 176.000 -0.214 0.000 0.970 35 Q CA 1.695 57.419 55.803 -0.133 0.000 0.855 35 Q CB -0.554 28.178 28.738 -0.011 0.000 0.911 35 Q HN 0.333 nan 8.270 nan 0.000 0.438 36 A N 0.329 123.050 122.820 -0.164 0.000 1.898 36 A HA -0.201 4.177 4.320 0.096 0.000 0.216 36 A C 1.745 179.236 177.584 -0.155 0.000 1.181 36 A CA 1.221 53.176 52.037 -0.137 0.000 0.620 36 A CB -1.046 17.898 19.000 -0.092 0.000 0.819 36 A HN 0.665 nan 8.150 nan 0.000 0.442 37 W N 1.014 122.137 121.300 -0.296 0.000 2.335 37 W HA -0.217 4.584 4.660 0.234 0.000 0.311 37 W C 2.183 178.521 176.519 -0.300 0.000 1.213 37 W CA 2.301 59.482 57.345 -0.272 0.000 1.274 37 W CB -0.086 29.176 29.460 -0.331 0.000 1.148 37 W HN 0.281 nan 8.180 nan 0.000 0.498 38 K N 0.065 120.038 120.400 -0.711 0.000 2.097 38 K HA -0.219 4.158 4.320 0.096 0.000 0.206 38 K C 1.550 177.873 176.600 -0.462 0.000 1.049 38 K CA 2.040 57.813 56.287 -0.856 0.000 0.933 38 K CB -0.477 31.480 32.500 -0.906 0.000 0.717 38 K HN 0.066 nan 8.250 nan 0.000 0.442 39 D N 0.900 121.092 120.400 -0.348 0.000 2.144 39 D HA -0.137 4.561 4.640 0.096 0.000 0.200 39 D C 1.548 177.694 176.300 -0.257 0.000 0.978 39 D CA 1.044 54.903 54.000 -0.234 0.000 0.833 39 D CB -0.307 40.382 40.800 -0.187 0.000 0.961 39 D HN 0.254 nan 8.370 nan 0.000 0.470 40 D N -0.713 119.509 120.400 -0.297 0.000 2.178 40 D HA -0.120 4.577 4.640 0.096 0.000 0.202 40 D C 1.797 177.983 176.300 -0.189 0.000 0.974 40 D CA 0.496 54.349 54.000 -0.244 0.000 0.841 40 D CB -0.135 40.583 40.800 -0.137 0.000 0.953 40 D HN 0.281 nan 8.370 nan 0.000 0.478 41 W N 1.383 122.321 121.300 -0.604 0.000 2.355 41 W HA -0.120 4.629 4.660 0.150 0.000 0.309 41 W C 2.234 178.597 176.519 -0.259 0.000 1.206 41 W CA 2.323 59.355 57.345 -0.521 0.000 1.284 41 W CB -0.411 28.376 29.460 -1.121 0.000 1.145 41 W HN -0.037 nan 8.180 nan 0.000 0.502 42 A N 0.830 123.547 122.820 -0.172 0.000 1.877 42 A HA -0.195 4.182 4.320 0.096 0.000 0.216 42 A C 2.042 179.426 177.584 -0.334 0.000 1.186 42 A CA 1.883 53.768 52.037 -0.254 0.000 0.620 42 A CB -0.858 18.097 19.000 -0.076 0.000 0.822 42 A HN 0.395 nan 8.150 nan 0.000 0.443 43 R N -1.854 118.437 120.500 -0.347 0.000 2.091 43 R HA -0.208 4.189 4.340 0.096 0.000 0.238 43 R C 2.070 178.007 176.300 -0.606 0.000 1.136 43 R CA 1.789 57.612 56.100 -0.462 0.000 0.959 43 R CB -0.379 29.593 30.300 -0.547 0.000 0.856 43 R HN 0.775 nan 8.270 nan 0.000 0.437 44 W N 1.207 122.171 121.300 -0.560 0.000 2.358 44 W HA -0.123 4.591 4.660 0.091 0.000 0.303 44 W C 2.107 178.167 176.519 -0.766 0.000 1.208 44 W CA 0.510 57.348 57.345 -0.845 0.000 1.274 44 W CB -0.245 28.703 29.460 -0.853 0.000 1.138 44 W HN 0.141 nan 8.180 nan 0.000 0.515 45 N N 0.140 118.643 118.700 -0.329 0.000 2.166 45 N HA -0.181 4.616 4.740 0.096 0.000 0.186 45 N C 1.537 176.978 175.510 -0.116 0.000 1.019 45 N CA 1.532 54.466 53.050 -0.193 0.000 0.856 45 N CB -0.556 37.665 38.487 -0.443 0.000 0.993 45 N HN 0.420 nan 8.380 nan 0.000 0.426 46 Q N 0.560 120.235 119.800 -0.208 0.000 2.084 46 Q HA -0.024 4.373 4.340 0.096 0.000 0.202 46 Q C 2.178 178.096 176.000 -0.137 0.000 0.978 46 Q CA 1.081 56.791 55.803 -0.154 0.000 0.844 46 Q CB -0.037 28.586 28.738 -0.190 0.000 0.898 46 Q HN 0.276 nan 8.270 nan 0.000 0.426 47 R N -0.291 120.046 120.500 -0.272 0.000 2.080 47 R HA -0.150 4.248 4.340 0.096 0.000 0.236 47 R C 2.024 178.294 176.300 -0.049 0.000 1.137 47 R CA 1.601 57.531 56.100 -0.284 0.000 0.943 47 R CB -0.136 29.800 30.300 -0.608 0.000 0.846 47 R HN 0.388 nan 8.270 nan 0.000 0.431 48 W N 0.698 122.056 121.300 0.097 0.000 2.402 48 W HA -0.126 4.587 4.660 0.088 0.000 0.286 48 W C 1.750 178.404 176.519 0.225 0.000 1.221 48 W CA 0.497 57.951 57.345 0.183 0.000 1.257 48 W CB -0.882 28.654 29.460 0.125 0.000 1.120 48 W HN 0.195 nan 8.180 nan 0.000 0.551 49 D N 0.157 120.726 120.400 0.282 0.000 2.117 49 D HA -0.166 4.532 4.640 0.096 0.000 0.197 49 D C 1.705 178.094 176.300 0.148 0.000 0.987 49 D CA 1.160 55.265 54.000 0.175 0.000 0.829 49 D CB -0.343 40.503 40.800 0.076 0.000 0.961 49 D HN -0.100 nan 8.370 nan 0.000 0.460 50 N N -0.569 118.210 118.700 0.132 0.000 2.223 50 N HA -0.151 4.647 4.740 0.096 0.000 0.185 50 N C 1.528 177.129 175.510 0.152 0.000 1.016 50 N CA 0.758 53.865 53.050 0.095 0.000 0.863 50 N CB -0.378 38.140 38.487 0.051 0.000 0.983 50 N HN 0.437 nan 8.380 nan 0.000 0.429 51 W N 1.208 122.543 121.300 0.058 0.000 2.481 51 W HA 0.239 4.957 4.660 0.096 0.000 0.293 51 W C 2.034 178.592 176.519 0.066 0.000 1.201 51 W CA 1.249 58.640 57.345 0.076 0.000 1.328 51 W CB -0.303 29.244 29.460 0.146 0.000 1.112 51 W HN -0.021 nan 8.180 nan 0.000 0.546 52 A N 0.166 122.998 122.820 0.020 0.000 2.123 52 A HA 0.162 4.539 4.320 0.096 0.000 0.214 52 A C 1.184 178.648 177.584 -0.200 0.000 1.152 52 A CA 1.195 53.075 52.037 -0.262 0.000 0.728 52 A CB -0.858 18.184 19.000 0.069 0.000 0.814 52 A HN 0.159 nan 8.150 nan 0.000 0.464 53 T N 0.000 114.492 114.554 -0.104 0.000 0.000 53 T HA 0.000 4.407 4.350 0.096 0.000 0.000 53 T CA 0.000 62.055 62.100 -0.074 0.000 0.000 53 T CB 0.000 68.852 68.868 -0.027 0.000 0.000 53 T HN 0.000 nan 8.240 nan 0.000 0.000