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_A DATA FIRST_RESID 4 DATA SEQUENCE AKWDQWSSDW QTWNAKWDQW SNDWNAWRSD WQAWKDDWAR WNQRWDNWAT 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.666 177.584 0.136 0.000 1.274 4 A CA 0.000 52.120 52.037 0.138 0.000 0.836 4 A CB 0.000 19.061 19.000 0.102 0.000 0.831 5 K N -0.121 120.371 120.400 0.154 0.000 2.097 5 K HA -0.100 4.250 4.320 0.050 0.000 0.205 5 K C 1.840 178.569 176.600 0.215 0.000 1.050 5 K CA 1.318 57.697 56.287 0.153 0.000 0.938 5 K CB -0.148 32.433 32.500 0.135 0.000 0.718 5 K HN 0.762 nan 8.250 nan 0.000 0.442 6 W N 2.887 124.249 121.300 0.103 0.000 2.402 6 W HA -0.162 4.528 4.660 0.051 0.000 0.286 6 W C 0.465 177.078 176.519 0.156 0.000 1.221 6 W CA 1.185 58.618 57.345 0.147 0.000 1.257 6 W CB 0.060 29.579 29.460 0.098 0.000 1.120 6 W HN 0.076 nan 8.180 nan 0.000 0.551 7 D N 0.160 120.640 120.400 0.132 0.000 2.219 7 D HA -0.199 4.471 4.640 0.050 0.000 0.205 7 D C 2.011 178.291 176.300 -0.033 0.000 0.970 7 D CA 1.298 55.311 54.000 0.022 0.000 0.851 7 D CB -0.465 40.386 40.800 0.085 0.000 0.943 7 D HN 0.325 nan 8.370 nan 0.000 0.488 8 Q N -0.715 119.100 119.800 0.025 0.000 2.046 8 Q HA -0.122 4.248 4.340 0.050 0.000 0.200 8 Q C 2.009 178.015 176.000 0.010 0.000 0.975 8 Q CA 1.021 56.843 55.803 0.032 0.000 0.836 8 Q CB -0.086 28.700 28.738 0.079 0.000 0.896 8 Q HN 0.463 nan 8.270 nan 0.000 0.428 9 W N 0.423 121.578 121.300 -0.241 0.000 2.333 9 W HA -0.221 4.469 4.660 0.049 0.000 0.316 9 W C 1.976 178.292 176.519 -0.338 0.000 1.215 9 W CA 1.610 58.752 57.345 -0.337 0.000 1.278 9 W CB -0.283 28.838 29.460 -0.566 0.000 1.154 9 W HN 0.153 nan 8.180 nan 0.000 0.486 10 S N 0.514 115.790 115.700 -0.707 0.000 2.365 10 S HA -0.318 4.182 4.470 0.050 0.000 0.225 10 S C 2.041 176.453 174.600 -0.313 0.000 1.039 10 S CA 2.172 60.049 58.200 -0.537 0.000 1.033 10 S CB -0.969 62.025 63.200 -0.343 0.000 0.887 10 S HN 0.494 nan 8.310 nan 0.000 0.447 11 S N 1.942 117.511 115.700 -0.218 0.000 2.359 11 S HA -0.218 4.282 4.470 0.050 0.000 0.224 11 S C 1.468 175.973 174.600 -0.157 0.000 1.035 11 S CA 1.749 59.869 58.200 -0.133 0.000 1.018 11 S CB -0.609 62.549 63.200 -0.070 0.000 0.876 11 S HN 0.409 nan 8.310 nan 0.000 0.448 12 D N 0.133 120.408 120.400 -0.208 0.000 2.144 12 D HA -0.063 4.607 4.640 0.050 0.000 0.200 12 D C 1.595 177.746 176.300 -0.249 0.000 0.978 12 D CA 0.860 54.760 54.000 -0.166 0.000 0.833 12 D CB -0.602 40.167 40.800 -0.052 0.000 0.961 12 D HN 0.637 nan 8.370 nan 0.000 0.470 13 W N 1.264 122.083 121.300 -0.801 0.000 2.355 13 W HA -0.189 4.502 4.660 0.051 0.000 0.309 13 W C 1.749 178.133 176.519 -0.226 0.000 1.206 13 W CA 0.721 57.672 57.345 -0.656 0.000 1.284 13 W CB 0.148 29.008 29.460 -1.000 0.000 1.145 13 W HN -0.058 nan 8.180 nan 0.000 0.502 14 Q N -0.120 119.554 119.800 -0.211 0.000 2.124 14 Q HA -0.136 4.234 4.340 0.050 0.000 0.202 14 Q C 2.104 177.986 176.000 -0.197 0.000 0.977 14 Q CA 2.138 57.816 55.803 -0.208 0.000 0.850 14 Q CB -1.057 27.615 28.738 -0.110 0.000 0.901 14 Q HN 0.202 nan 8.270 nan 0.000 0.429 15 T N 0.395 114.868 114.554 -0.134 0.000 2.857 15 T HA -0.121 4.259 4.350 0.050 0.000 0.266 15 T C 1.207 175.859 174.700 -0.080 0.000 1.048 15 T CA 0.849 62.900 62.100 -0.082 0.000 1.139 15 T CB -0.274 68.576 68.868 -0.030 0.000 0.874 15 T HN 0.538 nan 8.240 nan 0.000 0.455 16 W N 2.482 123.628 121.300 -0.257 0.000 2.355 16 W HA -0.133 4.556 4.660 0.048 0.000 0.309 16 W C 1.783 178.139 176.519 -0.271 0.000 1.206 16 W CA 0.843 58.032 57.345 -0.261 0.000 1.284 16 W CB -0.504 28.734 29.460 -0.370 0.000 1.145 16 W HN 0.217 nan 8.180 nan 0.000 0.502 17 N N 0.972 119.258 118.700 -0.690 0.000 2.223 17 N HA -0.155 4.615 4.740 0.050 0.000 0.185 17 N C 1.869 177.147 175.510 -0.387 0.000 1.016 17 N CA 1.816 54.467 53.050 -0.665 0.000 0.863 17 N CB -0.370 37.790 38.487 -0.545 0.000 0.983 17 N HN 0.214 nan 8.380 nan 0.000 0.429 18 A N 1.074 123.718 122.820 -0.293 0.000 1.970 18 A HA -0.097 4.253 4.320 0.050 0.000 0.216 18 A C 2.181 179.650 177.584 -0.191 0.000 1.170 18 A CA 1.057 52.985 52.037 -0.183 0.000 0.645 18 A CB -0.236 18.689 19.000 -0.125 0.000 0.816 18 A HN 0.195 nan 8.150 nan 0.000 0.447 19 K N -0.933 119.316 120.400 -0.252 0.000 2.057 19 K HA -0.159 4.191 4.320 0.050 0.000 0.206 19 K C 1.974 178.401 176.600 -0.289 0.000 1.050 19 K CA 1.389 57.540 56.287 -0.226 0.000 0.935 19 K CB -0.347 32.038 32.500 -0.191 0.000 0.715 19 K HN 0.720 nan 8.250 nan 0.000 0.439 20 W N 2.182 123.038 121.300 -0.740 0.000 2.358 20 W HA -0.219 4.473 4.660 0.054 0.000 0.303 20 W C 0.746 177.146 176.519 -0.198 0.000 1.208 20 W CA 1.690 58.690 57.345 -0.576 0.000 1.274 20 W CB -0.278 28.664 29.460 -0.863 0.000 1.138 20 W HN 0.152 nan 8.180 nan 0.000 0.515 21 D N 0.392 120.708 120.400 -0.140 0.000 2.144 21 D HA -0.228 4.442 4.640 0.050 0.000 0.199 21 D C 2.001 178.179 176.300 -0.203 0.000 0.984 21 D CA 1.823 55.743 54.000 -0.134 0.000 0.834 21 D CB -0.535 40.230 40.800 -0.059 0.000 0.955 21 D HN 0.225 nan 8.370 nan 0.000 0.465 22 Q N -0.622 119.079 119.800 -0.165 0.000 2.079 22 Q HA -0.121 4.249 4.340 0.050 0.000 0.200 22 Q C 1.891 177.791 176.000 -0.167 0.000 0.974 22 Q CA 1.275 56.999 55.803 -0.131 0.000 0.840 22 Q CB -0.613 28.076 28.738 -0.082 0.000 0.898 22 Q HN 0.434 nan 8.270 nan 0.000 0.430 23 W N 0.147 121.255 121.300 -0.320 0.000 2.335 23 W HA -0.178 4.505 4.660 0.038 0.000 0.311 23 W C 2.546 178.845 176.519 -0.367 0.000 1.213 23 W CA 2.182 59.323 57.345 -0.340 0.000 1.274 23 W CB -0.872 28.347 29.460 -0.402 0.000 1.148 23 W HN 0.195 nan 8.180 nan 0.000 0.498 24 S N 0.563 115.789 115.700 -0.790 0.000 2.365 24 S HA -0.274 4.226 4.470 0.050 0.000 0.225 24 S C 1.790 176.120 174.600 -0.450 0.000 1.039 24 S CA 2.004 59.732 58.200 -0.787 0.000 1.033 24 S CB -0.692 62.161 63.200 -0.577 0.000 0.887 24 S HN 0.380 nan 8.310 nan 0.000 0.447 25 N N 1.744 120.254 118.700 -0.317 0.000 2.084 25 N HA -0.078 4.692 4.740 0.050 0.000 0.190 25 N C 1.359 176.751 175.510 -0.196 0.000 1.030 25 N CA 1.554 54.490 53.050 -0.189 0.000 0.849 25 N CB -0.839 37.566 38.487 -0.137 0.000 1.012 25 N HN 0.470 nan 8.380 nan 0.000 0.423 26 D N -0.422 119.821 120.400 -0.261 0.000 2.117 26 D HA -0.157 4.513 4.640 0.050 0.000 0.197 26 D C 1.757 177.930 176.300 -0.212 0.000 0.987 26 D CA 0.569 54.440 54.000 -0.215 0.000 0.829 26 D CB -0.451 40.228 40.800 -0.202 0.000 0.961 26 D HN 0.377 nan 8.370 nan 0.000 0.460 27 W N 2.054 122.970 121.300 -0.640 0.000 2.358 27 W HA -0.107 4.580 4.660 0.044 0.000 0.303 27 W C 1.938 178.365 176.519 -0.152 0.000 1.208 27 W CA 1.083 58.144 57.345 -0.474 0.000 1.274 27 W CB -0.203 28.674 29.460 -0.971 0.000 1.138 27 W HN -0.124 nan 8.180 nan 0.000 0.515 28 N N 0.399 119.057 118.700 -0.069 0.000 2.166 28 N HA -0.165 4.605 4.740 0.050 0.000 0.186 28 N C 1.732 177.130 175.510 -0.187 0.000 1.019 28 N CA 1.869 54.854 53.050 -0.108 0.000 0.856 28 N CB -0.902 37.597 38.487 0.021 0.000 0.993 28 N HN 0.276 nan 8.380 nan 0.000 0.426 29 A N 0.289 123.023 122.820 -0.143 0.000 1.873 29 A HA -0.152 4.198 4.320 0.050 0.000 0.215 29 A C 2.141 179.630 177.584 -0.158 0.000 1.186 29 A CA 1.136 53.101 52.037 -0.121 0.000 0.616 29 A CB -1.139 17.816 19.000 -0.075 0.000 0.823 29 A HN 0.502 nan 8.150 nan 0.000 0.442 30 W N 0.721 121.849 121.300 -0.286 0.000 2.335 30 W HA -0.205 4.371 4.660 -0.141 0.000 0.311 30 W C 2.403 178.738 176.519 -0.307 0.000 1.213 30 W CA 2.182 59.354 57.345 -0.289 0.000 1.274 30 W CB -0.221 29.025 29.460 -0.356 0.000 1.148 30 W HN 0.291 nan 8.180 nan 0.000 0.498 31 R N 0.073 120.158 120.500 -0.691 0.000 2.096 31 R HA -0.146 4.224 4.340 0.050 0.000 0.235 31 R C 2.308 178.325 176.300 -0.473 0.000 1.127 31 R CA 1.885 57.504 56.100 -0.801 0.000 0.968 31 R CB -0.588 29.267 30.300 -0.741 0.000 0.861 31 R HN 0.124 nan 8.270 nan 0.000 0.440 32 S N 0.932 116.428 115.700 -0.341 0.000 2.370 32 S HA -0.142 4.358 4.470 0.050 0.000 0.226 32 S C 1.217 175.679 174.600 -0.230 0.000 1.033 32 S CA 1.647 59.717 58.200 -0.217 0.000 1.011 32 S CB -0.263 62.841 63.200 -0.159 0.000 0.852 32 S HN 0.406 nan 8.310 nan 0.000 0.457 33 D N -0.228 119.985 120.400 -0.312 0.000 2.144 33 D HA -0.066 4.604 4.640 0.050 0.000 0.200 33 D C 1.358 177.497 176.300 -0.268 0.000 0.978 33 D CA 0.534 54.379 54.000 -0.259 0.000 0.833 33 D CB -0.285 40.365 40.800 -0.251 0.000 0.961 33 D HN 0.541 nan 8.370 nan 0.000 0.470 34 W N 1.679 122.544 121.300 -0.725 0.000 2.358 34 W HA -0.170 4.503 4.660 0.021 0.000 0.303 34 W C 2.172 178.598 176.519 -0.155 0.000 1.208 34 W CA 1.194 58.219 57.345 -0.533 0.000 1.274 34 W CB -0.002 28.807 29.460 -1.084 0.000 1.138 34 W HN -0.133 nan 8.180 nan 0.000 0.515 35 Q N 0.199 119.907 119.800 -0.153 0.000 2.050 35 Q HA -0.178 4.192 4.340 0.050 0.000 0.202 35 Q C 2.401 178.235 176.000 -0.276 0.000 0.980 35 Q CA 1.963 57.628 55.803 -0.230 0.000 0.840 35 Q CB -1.369 27.329 28.738 -0.066 0.000 0.898 35 Q HN 0.422 nan 8.270 nan 0.000 0.424 36 A N 0.453 123.161 122.820 -0.188 0.000 1.892 36 A HA -0.220 4.130 4.320 0.050 0.000 0.218 36 A C 1.883 179.368 177.584 -0.164 0.000 1.188 36 A CA 1.654 53.601 52.037 -0.150 0.000 0.631 36 A CB -1.319 17.623 19.000 -0.096 0.000 0.822 36 A HN 0.589 nan 8.150 nan 0.000 0.447 37 W N 1.064 122.190 121.300 -0.290 0.000 2.318 37 W HA -0.241 4.532 4.660 0.189 0.000 0.313 37 W C 2.149 178.512 176.519 -0.260 0.000 1.221 37 W CA 2.478 59.672 57.345 -0.253 0.000 1.266 37 W CB -0.036 29.253 29.460 -0.285 0.000 1.150 37 W HN 0.242 nan 8.180 nan 0.000 0.496 38 K N 0.656 120.619 120.400 -0.728 0.000 2.063 38 K HA -0.221 4.129 4.320 0.050 0.000 0.208 38 K C 1.466 177.783 176.600 -0.471 0.000 1.048 38 K CA 2.308 58.082 56.287 -0.855 0.000 0.928 38 K CB -0.856 31.095 32.500 -0.915 0.000 0.713 38 K HN 0.172 nan 8.250 nan 0.000 0.442 39 D N 1.172 121.355 120.400 -0.360 0.000 2.097 39 D HA -0.144 4.526 4.640 0.050 0.000 0.195 39 D C 1.626 177.768 176.300 -0.263 0.000 0.989 39 D CA 1.137 54.989 54.000 -0.246 0.000 0.827 39 D CB -0.334 40.347 40.800 -0.199 0.000 0.966 39 D HN 0.263 nan 8.370 nan 0.000 0.456 40 D N -0.418 119.810 120.400 -0.288 0.000 2.144 40 D HA -0.137 4.533 4.640 0.050 0.000 0.199 40 D C 1.844 178.043 176.300 -0.168 0.000 0.984 40 D CA 0.493 54.366 54.000 -0.211 0.000 0.834 40 D CB -0.473 40.255 40.800 -0.119 0.000 0.955 40 D HN 0.356 nan 8.370 nan 0.000 0.465 41 W N 1.932 122.855 121.300 -0.628 0.000 2.355 41 W HA -0.146 4.579 4.660 0.108 0.000 0.309 41 W C 2.352 178.694 176.519 -0.294 0.000 1.206 41 W CA 2.326 59.351 57.345 -0.533 0.000 1.284 41 W CB -0.254 28.522 29.460 -1.140 0.000 1.145 41 W HN -0.046 nan 8.180 nan 0.000 0.502 42 A N 0.760 123.430 122.820 -0.251 0.000 1.902 42 A HA -0.219 4.131 4.320 0.050 0.000 0.217 42 A C 2.088 179.427 177.584 -0.410 0.000 1.181 42 A CA 1.958 53.776 52.037 -0.364 0.000 0.623 42 A CB -1.007 17.902 19.000 -0.151 0.000 0.818 42 A HN 0.463 nan 8.150 nan 0.000 0.443 43 R N -1.741 118.529 120.500 -0.385 0.000 2.075 43 R HA -0.182 4.188 4.340 0.050 0.000 0.232 43 R C 1.977 177.911 176.300 -0.610 0.000 1.126 43 R CA 1.775 57.589 56.100 -0.476 0.000 0.963 43 R CB -0.354 29.639 30.300 -0.512 0.000 0.858 43 R HN 0.681 nan 8.270 nan 0.000 0.435 44 W N 1.195 122.141 121.300 -0.590 0.000 2.388 44 W HA -0.064 4.623 4.660 0.047 0.000 0.294 44 W C 2.018 178.015 176.519 -0.870 0.000 1.212 44 W CA 0.591 57.415 57.345 -0.868 0.000 1.271 44 W CB -0.200 28.728 29.460 -0.887 0.000 1.126 44 W HN 0.194 nan 8.180 nan 0.000 0.535 45 N N -0.001 118.460 118.700 -0.397 0.000 2.104 45 N HA -0.199 4.571 4.740 0.050 0.000 0.190 45 N C 1.654 177.025 175.510 -0.233 0.000 1.024 45 N CA 1.397 54.290 53.050 -0.262 0.000 0.853 45 N CB -0.766 37.408 38.487 -0.521 0.000 1.008 45 N HN 0.247 nan 8.380 nan 0.000 0.424 46 Q N 0.760 120.358 119.800 -0.337 0.000 2.050 46 Q HA -0.044 4.326 4.340 0.050 0.000 0.202 46 Q C 2.181 177.940 176.000 -0.400 0.000 0.980 46 Q CA 0.953 56.565 55.803 -0.318 0.000 0.840 46 Q CB -0.364 28.172 28.738 -0.338 0.000 0.898 46 Q HN 0.387 nan 8.270 nan 0.000 0.424 47 R N -0.413 119.736 120.500 -0.584 0.000 2.096 47 R HA -0.164 4.206 4.340 0.050 0.000 0.240 47 R C 2.128 178.004 176.300 -0.707 0.000 1.139 47 R CA 1.617 57.231 56.100 -0.809 0.000 0.952 47 R CB -0.125 29.572 30.300 -1.005 0.000 0.854 47 R HN 0.354 nan 8.270 nan 0.000 0.436 48 W N 0.308 121.484 121.300 -0.207 0.000 2.467 48 W HA -0.074 4.611 4.660 0.042 0.000 0.275 48 W C 1.586 178.076 176.519 -0.047 0.000 1.239 48 W CA 0.459 57.776 57.345 -0.045 0.000 1.266 48 W CB -0.800 28.691 29.460 0.052 0.000 1.112 48 W HN 0.211 nan 8.180 nan 0.000 0.576 49 D N 0.174 120.615 120.400 0.068 0.000 2.117 49 D HA -0.167 4.503 4.640 0.050 0.000 0.198 49 D C 1.774 178.074 176.300 0.000 0.000 0.982 49 D CA 1.404 55.419 54.000 0.025 0.000 0.828 49 D CB -0.072 40.703 40.800 -0.042 0.000 0.967 49 D HN -0.116 nan 8.370 nan 0.000 0.464 50 N N -0.235 118.392 118.700 -0.122 0.000 2.106 50 N HA -0.149 4.621 4.740 0.050 0.000 0.188 50 N C 1.802 177.379 175.510 0.112 0.000 1.029 50 N CA 0.731 53.711 53.050 -0.117 0.000 0.848 50 N CB -0.856 37.434 38.487 -0.329 0.000 1.007 50 N HN 0.497 nan 8.380 nan 0.000 0.423 51 W N 1.454 122.795 121.300 0.069 0.000 2.341 51 W HA -0.148 4.541 4.660 0.050 0.000 0.283 51 W C 2.265 178.828 176.519 0.074 0.000 1.215 51 W CA 0.554 57.956 57.345 0.095 0.000 1.211 51 W CB -0.015 29.557 29.460 0.186 0.000 1.131 51 W HN 0.134 nan 8.180 nan 0.000 0.552 52 A N -0.184 122.819 122.820 0.305 0.000 1.975 52 A HA -0.008 4.342 4.320 0.050 0.000 0.215 52 A C 1.362 179.019 177.584 0.122 0.000 1.170 52 A CA 1.335 53.480 52.037 0.181 0.000 0.656 52 A CB -1.003 18.081 19.000 0.140 0.000 0.821 52 A HN 0.132 nan 8.150 nan 0.000 0.449 53 T N 0.000 114.619 114.554 0.108 0.000 0.000 53 T HA 0.000 4.380 4.350 0.050 0.000 0.000 53 T CA 0.000 62.144 62.100 0.073 0.000 0.000 53 T CB 0.000 68.893 68.868 0.041 0.000 0.000 53 T HN 0.000 nan 8.240 nan 0.000 0.000