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_B 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 0.000 177.652 177.584 0.114 0.000 1.274 4 A CA 0.000 52.094 52.037 0.094 0.000 0.836 4 A CB 0.000 19.040 19.000 0.067 0.000 0.831 5 K N -0.583 119.877 120.400 0.101 0.000 1.991 5 K HA -0.170 4.214 4.320 0.107 0.000 0.212 5 K C 1.732 178.414 176.600 0.137 0.000 1.049 5 K CA 1.931 58.261 56.287 0.073 0.000 0.932 5 K CB -0.191 32.303 32.500 -0.010 0.000 0.717 5 K HN 0.648 nan 8.250 nan 0.000 0.441 6 W N 2.027 123.389 121.300 0.104 0.000 2.465 6 W HA -0.137 4.587 4.660 0.106 0.000 0.268 6 W C 0.984 177.597 176.519 0.156 0.000 1.242 6 W CA 1.198 58.633 57.345 0.149 0.000 1.248 6 W CB -0.138 29.383 29.460 0.100 0.000 1.118 6 W HN 0.211 nan 8.180 nan 0.000 0.587 7 D N -1.095 119.494 120.400 0.314 0.000 2.183 7 D HA -0.150 4.554 4.640 0.107 0.000 0.205 7 D C 2.012 178.416 176.300 0.172 0.000 0.962 7 D CA 1.095 55.223 54.000 0.215 0.000 0.849 7 D CB -0.443 40.447 40.800 0.149 0.000 0.978 7 D HN 0.236 nan 8.370 nan 0.000 0.488 8 Q N -0.343 119.557 119.800 0.167 0.000 2.084 8 Q HA -0.162 4.242 4.340 0.107 0.000 0.202 8 Q C 2.093 178.203 176.000 0.183 0.000 0.978 8 Q CA 1.150 57.039 55.803 0.144 0.000 0.844 8 Q CB -0.278 28.536 28.738 0.127 0.000 0.898 8 Q HN 0.473 nan 8.270 nan 0.000 0.426 9 W N 0.845 122.173 121.300 0.047 0.000 2.355 9 W HA -0.163 4.560 4.660 0.106 0.000 0.309 9 W C 1.870 178.491 176.519 0.170 0.000 1.206 9 W CA 1.613 58.980 57.345 0.036 0.000 1.284 9 W CB -0.226 29.142 29.460 -0.153 0.000 1.145 9 W HN 0.214 nan 8.180 nan 0.000 0.502 10 S N 0.347 116.078 115.700 0.051 0.000 2.383 10 S HA -0.251 4.283 4.470 0.107 0.000 0.229 10 S C 2.013 176.599 174.600 -0.022 0.000 1.030 10 S CA 1.727 59.931 58.200 0.007 0.000 1.002 10 S CB -0.718 62.582 63.200 0.167 0.000 0.829 10 S HN 0.406 nan 8.310 nan 0.000 0.467 11 S N 1.665 117.371 115.700 0.009 0.000 2.356 11 S HA -0.180 4.354 4.470 0.107 0.000 0.223 11 S C 1.505 176.079 174.600 -0.044 0.000 1.032 11 S CA 1.480 59.682 58.200 0.003 0.000 1.005 11 S CB -0.555 62.666 63.200 0.035 0.000 0.867 11 S HN 0.380 nan 8.310 nan 0.000 0.449 12 D N 0.148 120.494 120.400 -0.090 0.000 2.178 12 D HA -0.097 4.607 4.640 0.107 0.000 0.201 12 D C 1.526 177.713 176.300 -0.189 0.000 0.980 12 D CA 0.844 54.777 54.000 -0.111 0.000 0.842 12 D CB -0.454 40.311 40.800 -0.059 0.000 0.948 12 D HN 0.649 nan 8.370 nan 0.000 0.472 13 W N 1.143 122.054 121.300 -0.648 0.000 2.453 13 W HA -0.109 4.615 4.660 0.108 0.000 0.289 13 W C 1.743 178.184 176.519 -0.130 0.000 1.215 13 W CA 0.390 57.431 57.345 -0.505 0.000 1.297 13 W CB 0.283 29.334 29.460 -0.682 0.000 1.113 13 W HN -0.054 nan 8.180 nan 0.000 0.551 14 Q N -0.128 119.620 119.800 -0.086 0.000 2.084 14 Q HA -0.156 4.248 4.340 0.107 0.000 0.202 14 Q C 2.018 177.933 176.000 -0.141 0.000 0.978 14 Q CA 2.203 57.936 55.803 -0.118 0.000 0.844 14 Q CB -1.017 27.700 28.738 -0.036 0.000 0.898 14 Q HN 0.188 nan 8.270 nan 0.000 0.426 15 T N 1.162 115.669 114.554 -0.079 0.000 2.746 15 T HA -0.154 4.260 4.350 0.107 0.000 0.267 15 T C 1.218 175.881 174.700 -0.062 0.000 1.039 15 T CA 1.085 63.157 62.100 -0.046 0.000 1.142 15 T CB -0.368 68.502 68.868 0.004 0.000 0.866 15 T HN 0.526 nan 8.240 nan 0.000 0.444 16 W N 2.495 123.660 121.300 -0.224 0.000 2.333 16 W HA -0.187 4.536 4.660 0.104 0.000 0.316 16 W C 1.907 178.266 176.519 -0.266 0.000 1.215 16 W CA 1.007 58.201 57.345 -0.251 0.000 1.278 16 W CB -0.561 28.658 29.460 -0.401 0.000 1.154 16 W HN 0.215 nan 8.180 nan 0.000 0.486 17 N N 1.076 119.312 118.700 -0.774 0.000 2.094 17 N HA -0.197 4.607 4.740 0.107 0.000 0.191 17 N C 1.924 177.192 175.510 -0.403 0.000 1.023 17 N CA 2.215 54.844 53.050 -0.703 0.000 0.857 17 N CB -0.696 37.481 38.487 -0.516 0.000 1.013 17 N HN 0.238 nan 8.380 nan 0.000 0.426 18 A N 1.238 123.888 122.820 -0.284 0.000 1.902 18 A HA -0.157 4.227 4.320 0.107 0.000 0.217 18 A C 2.235 179.707 177.584 -0.188 0.000 1.181 18 A CA 1.334 53.265 52.037 -0.177 0.000 0.623 18 A CB -0.375 18.556 19.000 -0.114 0.000 0.818 18 A HN 0.224 nan 8.150 nan 0.000 0.443 19 K N -1.275 118.974 120.400 -0.252 0.000 2.025 19 K HA -0.155 4.229 4.320 0.107 0.000 0.207 19 K C 2.002 178.433 176.600 -0.282 0.000 1.049 19 K CA 1.326 57.482 56.287 -0.219 0.000 0.933 19 K CB -0.303 32.083 32.500 -0.191 0.000 0.714 19 K HN 0.796 nan 8.250 nan 0.000 0.438 20 W N 2.416 123.259 121.300 -0.763 0.000 2.355 20 W HA -0.239 4.487 4.660 0.110 0.000 0.309 20 W C 0.911 177.312 176.519 -0.198 0.000 1.206 20 W CA 1.569 58.550 57.345 -0.606 0.000 1.284 20 W CB -0.253 28.659 29.460 -0.914 0.000 1.145 20 W HN 0.122 nan 8.180 nan 0.000 0.502 21 D N 0.397 120.709 120.400 -0.148 0.000 2.123 21 D HA -0.258 4.446 4.640 0.107 0.000 0.196 21 D C 1.963 178.138 176.300 -0.208 0.000 0.992 21 D CA 2.030 55.943 54.000 -0.144 0.000 0.833 21 D CB -0.695 40.075 40.800 -0.051 0.000 0.954 21 D HN 0.228 nan 8.370 nan 0.000 0.455 22 Q N -0.416 119.287 119.800 -0.161 0.000 2.079 22 Q HA -0.133 4.271 4.340 0.107 0.000 0.200 22 Q C 1.914 177.813 176.000 -0.168 0.000 0.974 22 Q CA 1.331 57.056 55.803 -0.130 0.000 0.840 22 Q CB -0.635 28.057 28.738 -0.076 0.000 0.898 22 Q HN 0.437 nan 8.270 nan 0.000 0.430 23 W N 0.117 121.230 121.300 -0.312 0.000 2.355 23 W HA -0.165 4.552 4.660 0.094 0.000 0.309 23 W C 2.551 178.855 176.519 -0.358 0.000 1.206 23 W CA 2.164 59.314 57.345 -0.325 0.000 1.284 23 W CB -0.888 28.340 29.460 -0.386 0.000 1.145 23 W HN 0.203 nan 8.180 nan 0.000 0.502 24 S N 0.568 115.807 115.700 -0.770 0.000 2.370 24 S HA -0.258 4.276 4.470 0.107 0.000 0.226 24 S C 1.793 176.117 174.600 -0.459 0.000 1.033 24 S CA 1.937 59.654 58.200 -0.805 0.000 1.011 24 S CB -0.704 62.121 63.200 -0.624 0.000 0.852 24 S HN 0.368 nan 8.310 nan 0.000 0.457 25 N N 1.861 120.368 118.700 -0.321 0.000 2.149 25 N HA -0.083 4.721 4.740 0.107 0.000 0.188 25 N C 1.290 176.674 175.510 -0.211 0.000 1.019 25 N CA 1.548 54.482 53.050 -0.194 0.000 0.857 25 N CB -0.717 37.685 38.487 -0.141 0.000 0.997 25 N HN 0.501 nan 8.380 nan 0.000 0.426 26 D N -0.849 119.367 120.400 -0.307 0.000 2.149 26 D HA -0.107 4.597 4.640 0.107 0.000 0.201 26 D C 1.736 177.889 176.300 -0.245 0.000 0.972 26 D CA 0.373 54.224 54.000 -0.248 0.000 0.835 26 D CB -0.339 40.313 40.800 -0.248 0.000 0.966 26 D HN 0.367 nan 8.370 nan 0.000 0.476 27 W N 2.017 122.902 121.300 -0.692 0.000 2.418 27 W HA -0.086 4.634 4.660 0.100 0.000 0.292 27 W C 1.789 178.211 176.519 -0.160 0.000 1.213 27 W CA 0.837 57.883 57.345 -0.498 0.000 1.283 27 W CB -0.145 28.714 29.460 -1.001 0.000 1.119 27 W HN -0.153 nan 8.180 nan 0.000 0.542 28 N N 0.701 119.355 118.700 -0.077 0.000 2.069 28 N HA -0.203 4.601 4.740 0.107 0.000 0.191 28 N C 1.815 177.202 175.510 -0.204 0.000 1.031 28 N CA 2.423 55.399 53.050 -0.122 0.000 0.852 28 N CB -1.243 37.227 38.487 -0.027 0.000 1.018 28 N HN 0.250 nan 8.380 nan 0.000 0.423 29 A N -0.212 122.517 122.820 -0.151 0.000 1.902 29 A HA -0.147 4.237 4.320 0.107 0.000 0.217 29 A C 2.178 179.669 177.584 -0.155 0.000 1.181 29 A CA 1.294 53.256 52.037 -0.125 0.000 0.623 29 A CB -1.134 17.818 19.000 -0.080 0.000 0.818 29 A HN 0.557 nan 8.150 nan 0.000 0.443 30 W N 0.606 121.725 121.300 -0.301 0.000 2.388 30 W HA -0.126 4.470 4.660 -0.107 0.000 0.294 30 W C 2.317 178.649 176.519 -0.310 0.000 1.212 30 W CA 1.715 58.888 57.345 -0.287 0.000 1.271 30 W CB -0.149 29.115 29.460 -0.328 0.000 1.126 30 W HN 0.265 nan 8.180 nan 0.000 0.535 31 R N 0.046 120.141 120.500 -0.675 0.000 2.091 31 R HA -0.158 4.246 4.340 0.107 0.000 0.238 31 R C 2.237 178.258 176.300 -0.465 0.000 1.136 31 R CA 1.980 57.624 56.100 -0.761 0.000 0.959 31 R CB -0.669 29.164 30.300 -0.778 0.000 0.856 31 R HN 0.127 nan 8.270 nan 0.000 0.437 32 S N 0.719 116.216 115.700 -0.339 0.000 2.383 32 S HA -0.097 4.437 4.470 0.107 0.000 0.227 32 S C 1.199 175.668 174.600 -0.217 0.000 1.026 32 S CA 1.274 59.350 58.200 -0.206 0.000 0.981 32 S CB -0.162 62.946 63.200 -0.153 0.000 0.818 32 S HN 0.377 nan 8.310 nan 0.000 0.472 33 D N 0.146 120.371 120.400 -0.292 0.000 2.144 33 D HA -0.121 4.583 4.640 0.107 0.000 0.199 33 D C 1.398 177.538 176.300 -0.267 0.000 0.984 33 D CA 0.759 54.607 54.000 -0.253 0.000 0.834 33 D CB -0.292 40.363 40.800 -0.243 0.000 0.955 33 D HN 0.577 nan 8.370 nan 0.000 0.465 34 W N 1.609 122.500 121.300 -0.683 0.000 2.381 34 W HA -0.145 4.548 4.660 0.056 0.000 0.301 34 W C 2.269 178.699 176.519 -0.148 0.000 1.205 34 W CA 1.274 58.302 57.345 -0.528 0.000 1.285 34 W CB -0.112 28.695 29.460 -1.089 0.000 1.133 34 W HN -0.045 nan 8.180 nan 0.000 0.521 35 Q N 0.033 119.755 119.800 -0.130 0.000 2.124 35 Q HA -0.157 4.247 4.340 0.107 0.000 0.202 35 Q C 2.441 178.288 176.000 -0.256 0.000 0.977 35 Q CA 1.809 57.481 55.803 -0.217 0.000 0.850 35 Q CB -0.654 28.068 28.738 -0.027 0.000 0.901 35 Q HN 0.368 nan 8.270 nan 0.000 0.429 36 A N 0.335 123.050 122.820 -0.175 0.000 1.902 36 A HA -0.205 4.179 4.320 0.107 0.000 0.217 36 A C 1.740 179.242 177.584 -0.137 0.000 1.181 36 A CA 1.241 53.199 52.037 -0.131 0.000 0.623 36 A CB -1.057 17.893 19.000 -0.084 0.000 0.818 36 A HN 0.666 nan 8.150 nan 0.000 0.443 37 W N 1.175 122.302 121.300 -0.288 0.000 2.338 37 W HA -0.205 4.594 4.660 0.232 0.000 0.304 37 W C 2.134 178.485 176.519 -0.280 0.000 1.212 37 W CA 2.274 59.461 57.345 -0.264 0.000 1.264 37 W CB 0.046 29.320 29.460 -0.311 0.000 1.142 37 W HN 0.242 nan 8.180 nan 0.000 0.512 38 K N 0.452 120.416 120.400 -0.725 0.000 2.097 38 K HA -0.181 4.203 4.320 0.107 0.000 0.205 38 K C 1.409 177.732 176.600 -0.462 0.000 1.050 38 K CA 2.018 57.763 56.287 -0.903 0.000 0.938 38 K CB -0.710 31.200 32.500 -0.984 0.000 0.718 38 K HN 0.109 nan 8.250 nan 0.000 0.442 39 D N 1.451 121.647 120.400 -0.339 0.000 2.117 39 D HA -0.144 4.560 4.640 0.107 0.000 0.197 39 D C 1.569 177.753 176.300 -0.194 0.000 0.987 39 D CA 1.074 54.954 54.000 -0.201 0.000 0.829 39 D CB -0.269 40.436 40.800 -0.159 0.000 0.961 39 D HN 0.257 nan 8.370 nan 0.000 0.460 40 D N -0.335 119.933 120.400 -0.220 0.000 2.144 40 D HA -0.144 4.560 4.640 0.107 0.000 0.199 40 D C 1.842 178.105 176.300 -0.061 0.000 0.984 40 D CA 0.505 54.425 54.000 -0.132 0.000 0.834 40 D CB -0.465 40.311 40.800 -0.040 0.000 0.955 40 D HN 0.362 nan 8.370 nan 0.000 0.465 41 W N 1.931 122.926 121.300 -0.507 0.000 2.355 41 W HA -0.181 4.576 4.660 0.163 0.000 0.309 41 W C 2.377 178.772 176.519 -0.208 0.000 1.206 41 W CA 2.435 59.500 57.345 -0.467 0.000 1.284 41 W CB -0.261 28.535 29.460 -1.107 0.000 1.145 41 W HN -0.043 nan 8.180 nan 0.000 0.502 42 A N 0.844 123.587 122.820 -0.129 0.000 1.902 42 A HA -0.194 4.190 4.320 0.107 0.000 0.217 42 A C 2.060 179.489 177.584 -0.259 0.000 1.181 42 A CA 1.827 53.717 52.037 -0.245 0.000 0.623 42 A CB -0.796 18.181 19.000 -0.037 0.000 0.818 42 A HN 0.406 nan 8.150 nan 0.000 0.443 43 R N -2.041 118.329 120.500 -0.217 0.000 2.092 43 R HA -0.169 4.235 4.340 0.107 0.000 0.231 43 R C 2.040 178.160 176.300 -0.300 0.000 1.119 43 R CA 1.521 57.462 56.100 -0.265 0.000 0.970 43 R CB -0.339 29.765 30.300 -0.325 0.000 0.864 43 R HN 0.771 nan 8.270 nan 0.000 0.440 44 W N 1.362 122.508 121.300 -0.256 0.000 2.388 44 W HA -0.093 4.629 4.660 0.104 0.000 0.294 44 W C 2.028 178.451 176.519 -0.160 0.000 1.212 44 W CA 0.451 57.669 57.345 -0.212 0.000 1.271 44 W CB -0.188 29.194 29.460 -0.129 0.000 1.126 44 W HN 0.099 nan 8.180 nan 0.000 0.535 45 N N -0.151 118.491 118.700 -0.096 0.000 2.120 45 N HA -0.182 4.622 4.740 0.107 0.000 0.188 45 N C 1.693 177.183 175.510 -0.033 0.000 1.024 45 N CA 1.205 54.181 53.050 -0.123 0.000 0.852 45 N CB -0.765 37.459 38.487 -0.439 0.000 1.003 45 N HN 0.162 nan 8.380 nan 0.000 0.424 46 Q N 0.795 120.529 119.800 -0.110 0.000 2.061 46 Q HA -0.142 4.262 4.340 0.107 0.000 0.204 46 Q C 2.129 178.085 176.000 -0.073 0.000 0.984 46 Q CA 1.112 56.862 55.803 -0.088 0.000 0.846 46 Q CB -0.358 28.301 28.738 -0.132 0.000 0.902 46 Q HN 0.451 nan 8.270 nan 0.000 0.421 47 R N -0.686 119.717 120.500 -0.161 0.000 2.096 47 R HA -0.166 4.238 4.340 0.107 0.000 0.235 47 R C 1.920 178.103 176.300 -0.196 0.000 1.127 47 R CA 1.518 57.455 56.100 -0.273 0.000 0.968 47 R CB -0.284 29.706 30.300 -0.516 0.000 0.861 47 R HN 0.269 nan 8.270 nan 0.000 0.440 48 W N 0.405 121.735 121.300 0.051 0.000 2.476 48 W HA -0.035 4.687 4.660 0.103 0.000 0.281 48 W C 1.937 178.575 176.519 0.199 0.000 1.230 48 W CA 0.503 57.911 57.345 0.105 0.000 1.287 48 W CB -0.134 29.330 29.460 0.007 0.000 1.108 48 W HN 0.237 nan 8.180 nan 0.000 0.567 49 D N 0.337 120.912 120.400 0.293 0.000 2.097 49 D HA -0.198 4.506 4.640 0.107 0.000 0.195 49 D C 1.788 178.187 176.300 0.165 0.000 0.989 49 D CA 1.522 55.639 54.000 0.194 0.000 0.827 49 D CB -0.305 40.547 40.800 0.087 0.000 0.966 49 D HN -0.104 nan 8.370 nan 0.000 0.456 50 N N -0.318 118.452 118.700 0.116 0.000 2.104 50 N HA -0.163 4.641 4.740 0.107 0.000 0.190 50 N C 1.579 177.170 175.510 0.134 0.000 1.024 50 N CA 0.992 54.087 53.050 0.075 0.000 0.853 50 N CB -0.774 37.722 38.487 0.016 0.000 1.008 50 N HN 0.465 nan 8.380 nan 0.000 0.424 51 W N 1.644 122.951 121.300 0.013 0.000 2.388 51 W HA -0.007 4.719 4.660 0.110 0.000 0.294 51 W C 2.105 178.681 176.519 0.095 0.000 1.212 51 W CA 1.896 59.270 57.345 0.048 0.000 1.271 51 W CB -0.151 29.357 29.460 0.080 0.000 1.126 51 W HN 0.052 nan 8.180 nan 0.000 0.535 52 A N -0.171 122.802 122.820 0.255 0.000 2.021 52 A HA 0.108 4.492 4.320 0.107 0.000 0.216 52 A C 1.328 178.855 177.584 -0.094 0.000 1.163 52 A CA 1.377 53.408 52.037 -0.010 0.000 0.676 52 A CB -1.103 18.075 19.000 0.296 0.000 0.818 52 A HN 0.272 nan 8.150 nan 0.000 0.453 53 T N 0.000 114.541 114.554 -0.022 0.000 0.000 53 T HA 0.000 4.414 4.350 0.107 0.000 0.000 53 T CA 0.000 62.082 62.100 -0.029 0.000 0.000 53 T CB 0.000 68.873 68.868 0.008 0.000 0.000 53 T HN 0.000 nan 8.240 nan 0.000 0.000