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 1dx7_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADKSDLGYTG LTDEQAQELH SVYMSGLWLF SAVAIVAHLA VYIWRPWF 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 1 A HA 0.000 4.327 4.320 0.011 0.000 0.244 1 A C 0.000 177.592 177.584 0.014 0.000 1.274 1 A CA 0.000 52.043 52.037 0.010 0.000 0.836 1 A CB 0.000 19.005 19.000 0.008 0.000 0.831 2 D N 1.836 122.248 120.400 0.020 0.000 2.713 2 D HA -0.006 4.648 4.640 0.024 0.000 0.306 2 D C -0.308 176.017 176.300 0.040 0.000 1.299 2 D CA -0.652 53.366 54.000 0.029 0.000 0.823 2 D CB 0.662 41.482 40.800 0.032 0.000 1.353 2 D HN -0.350 8.033 8.370 0.020 0.000 0.447 3 K N -0.601 119.833 120.400 0.057 0.000 2.143 3 K HA 0.013 4.361 4.320 0.046 0.000 0.209 3 K C 0.609 177.297 176.600 0.146 0.000 1.042 3 K CA 0.887 57.218 56.287 0.073 0.000 1.000 3 K CB 0.014 32.542 32.500 0.046 0.000 1.134 3 K HN 0.229 8.514 8.250 0.058 0.000 0.456 4 S N -4.408 111.471 115.700 0.298 0.000 3.445 4 S HA -0.356 4.382 4.470 0.446 0.000 0.319 4 S C -1.169 173.636 174.600 0.342 0.000 1.209 4 S CA 0.245 58.654 58.200 0.347 0.000 0.934 4 S CB -0.945 62.320 63.200 0.108 0.000 0.999 4 S HN 0.086 8.601 8.310 0.342 0.000 0.582 5 D N -0.975 119.609 120.400 0.308 0.000 2.855 5 D HA -0.308 4.381 4.640 0.082 0.000 0.218 5 D C 0.308 176.686 176.300 0.130 0.000 1.201 5 D CA 1.111 55.206 54.000 0.160 0.000 0.600 5 D CB -0.762 40.125 40.800 0.144 0.000 1.027 5 D HN 0.255 8.738 8.370 0.254 0.040 0.405 6 L N -2.757 118.525 121.223 0.099 0.000 4.413 6 L HA -0.554 3.798 4.340 0.048 0.017 0.499 6 L C 0.081 176.982 176.870 0.053 0.000 1.023 6 L CA 1.830 56.704 54.840 0.058 0.000 0.676 6 L CB -1.692 40.390 42.059 0.038 0.000 1.640 6 L HN -0.185 8.077 8.230 0.104 0.030 0.760 7 G N -2.154 106.687 108.800 0.068 0.000 4.040 7 G HA2 -0.211 3.781 3.960 0.061 0.000 0.192 7 G HA3 -0.211 3.764 3.960 0.025 0.000 0.192 7 G C -1.041 173.903 174.900 0.072 0.000 0.963 7 G CA 1.038 46.171 45.100 0.055 0.000 0.886 7 G HN 0.231 8.622 8.290 0.091 -0.047 0.333 8 Y N 3.044 123.343 120.300 -0.001 0.000 2.333 8 Y HA -0.249 4.301 4.550 0.001 0.000 0.290 8 Y C 0.604 176.502 175.900 -0.002 0.000 1.144 8 Y CA 2.914 61.014 58.100 -0.000 0.000 1.228 8 Y CB -0.050 38.411 38.460 0.001 0.000 0.985 8 Y HN -0.315 7.968 8.280 0.247 0.145 0.542 9 T N 1.752 116.228 114.554 -0.129 0.000 2.620 9 T HA -0.523 3.660 4.350 -0.278 0.000 0.267 9 T C 2.099 176.638 174.700 -0.270 0.000 1.044 9 T CA 4.974 66.944 62.100 -0.216 0.000 1.161 9 T CB -1.014 67.815 68.868 -0.065 0.000 0.862 9 T HN 0.213 8.491 8.240 0.069 0.003 0.438 10 G N -0.215 108.486 108.800 -0.166 0.000 2.605 10 G HA2 -0.129 3.780 3.960 -0.084 0.000 0.215 10 G HA3 -0.129 3.756 3.960 -0.124 0.000 0.215 10 G C 0.751 175.554 174.900 -0.162 0.000 1.279 10 G CA 1.220 46.241 45.100 -0.132 0.000 0.831 10 G HN -0.635 7.592 8.290 -0.106 0.000 0.560 11 L N -0.078 121.074 121.223 -0.119 0.000 2.230 11 L HA -0.427 3.879 4.340 -0.056 0.000 0.217 11 L C 1.923 178.696 176.870 -0.162 0.000 1.090 11 L CA 2.417 57.206 54.840 -0.086 0.000 0.771 11 L CB -1.083 40.971 42.059 -0.007 0.000 0.892 11 L HN -0.624 7.558 8.230 -0.080 0.000 0.438 12 T N 1.844 116.158 114.554 -0.400 0.000 2.529 12 T HA -0.528 3.572 4.350 -0.416 0.000 0.261 12 T C 2.252 176.816 174.700 -0.226 0.000 1.110 12 T CA 4.954 66.741 62.100 -0.520 0.000 1.192 12 T CB -1.291 67.018 68.868 -0.931 0.000 0.864 12 T HN 0.351 8.162 8.240 -0.487 0.136 0.407 13 D N 0.098 120.372 120.400 -0.211 0.000 2.286 13 D HA -0.365 4.200 4.640 -0.125 0.000 0.195 13 D C 0.980 177.237 176.300 -0.072 0.000 1.012 13 D CA 3.231 57.157 54.000 -0.125 0.000 0.901 13 D CB -0.244 40.491 40.800 -0.109 0.000 0.903 13 D HN -0.210 8.000 8.370 -0.268 0.000 0.451 14 E N -3.203 116.960 120.200 -0.063 0.000 2.042 14 E HA -0.172 4.171 4.350 -0.011 0.000 0.189 14 E C 2.440 179.044 176.600 0.007 0.000 0.974 14 E CA 2.371 58.759 56.400 -0.020 0.000 0.806 14 E CB 0.740 30.431 29.700 -0.015 0.000 0.769 14 E HN -0.528 7.607 8.360 -0.092 0.170 0.451 15 Q N -0.857 118.949 119.800 0.010 0.000 2.046 15 Q HA -0.247 4.297 4.340 0.057 -0.170 0.200 15 Q C 2.683 178.725 176.000 0.070 0.000 0.975 15 Q CA 2.059 57.895 55.803 0.056 0.000 0.836 15 Q CB -0.416 28.385 28.738 0.105 0.000 0.896 15 Q HN 0.267 8.365 8.270 -0.017 0.162 0.428 16 A N -1.625 121.221 122.820 0.044 0.000 2.042 16 A HA -0.397 3.989 4.320 0.110 0.000 0.222 16 A C 1.714 179.363 177.584 0.109 0.000 1.167 16 A CA 3.324 55.399 52.037 0.062 0.000 0.649 16 A CB -0.545 18.438 19.000 -0.030 0.000 0.809 16 A HN 0.589 8.599 8.150 -0.005 0.136 0.457 17 Q N -3.701 116.145 119.800 0.078 0.000 2.250 17 Q HA -0.248 4.295 4.340 0.201 -0.082 0.200 17 Q C 1.730 177.803 176.000 0.121 0.000 0.941 17 Q CA 2.279 58.154 55.803 0.120 0.000 0.872 17 Q CB -0.490 28.286 28.738 0.063 0.000 0.965 17 Q HN -0.623 7.559 8.270 0.038 0.111 0.480 18 E N 0.305 120.555 120.200 0.084 0.000 2.284 18 E HA -0.293 4.086 4.350 0.048 0.000 0.200 18 E C 1.321 177.965 176.600 0.073 0.000 1.008 18 E CA 2.732 59.171 56.400 0.064 0.000 0.829 18 E CB -0.611 29.121 29.700 0.054 0.000 0.744 18 E HN -0.488 7.693 8.360 0.072 0.223 0.491 19 L N -7.777 113.520 121.223 0.124 0.000 2.609 19 L HA 0.289 4.677 4.340 0.081 0.000 0.230 19 L C 0.889 177.897 176.870 0.230 0.000 1.064 19 L CA 1.658 56.586 54.840 0.147 0.000 0.873 19 L CB 0.576 42.731 42.059 0.162 0.000 1.139 19 L HN -0.715 7.551 8.230 0.148 0.053 0.490 20 H N 0.313 119.471 119.070 0.146 0.000 2.272 20 H HA -0.087 4.577 4.556 0.180 0.000 0.320 20 H C 1.792 177.206 175.328 0.142 0.000 1.072 20 H CA 3.232 59.365 56.048 0.141 0.000 1.458 20 H CB 1.102 30.899 29.762 0.057 0.000 1.456 20 H HN -0.565 7.790 8.280 0.304 0.108 0.551 21 S N -0.436 115.410 115.700 0.244 0.000 2.434 21 S HA -0.439 4.117 4.470 0.145 0.000 0.240 21 S C 2.231 176.909 174.600 0.131 0.000 1.052 21 S CA 3.506 61.796 58.200 0.149 0.000 1.198 21 S CB -0.750 62.509 63.200 0.097 0.000 1.124 21 S HN -0.105 8.359 8.310 0.256 0.000 0.426 22 V N 0.752 120.725 119.914 0.098 0.000 2.252 22 V HA -0.490 3.653 4.120 0.038 0.000 0.255 22 V C 0.960 177.091 176.094 0.061 0.000 1.071 22 V CA 3.442 65.772 62.300 0.049 0.000 1.050 22 V CB -0.446 31.380 31.823 0.005 0.000 0.654 22 V HN -0.838 7.409 8.190 0.095 0.000 0.448 23 Y N -1.035 119.255 120.300 -0.017 0.000 2.014 23 Y HA -0.480 4.042 4.550 -0.047 0.000 0.270 23 Y C 2.223 178.115 175.900 -0.013 0.000 1.145 23 Y CA 3.876 61.948 58.100 -0.047 0.000 1.106 23 Y CB -0.356 38.028 38.460 -0.128 0.000 0.968 23 Y HN -0.978 7.332 8.280 0.182 0.079 0.484 24 M N -2.482 117.269 119.600 0.251 0.000 2.629 24 M HA -0.458 4.120 4.480 0.162 0.000 0.257 24 M C 2.495 178.897 176.300 0.169 0.000 1.071 24 M CA 2.875 58.272 55.300 0.162 0.000 1.077 24 M CB -0.468 32.190 32.600 0.096 0.000 1.423 24 M HN -0.306 8.121 8.290 0.228 0.000 0.508 25 S N 0.498 116.288 115.700 0.150 0.000 2.303 25 S HA -0.183 4.388 4.470 0.168 0.000 0.207 25 S C 2.220 176.899 174.600 0.132 0.000 1.025 25 S CA 3.065 61.347 58.200 0.137 0.000 0.953 25 S CB 0.109 63.361 63.200 0.087 0.000 0.932 25 S HN 0.025 8.203 8.310 0.143 0.218 0.472 26 G N 1.211 110.046 108.800 0.058 0.000 2.462 26 G HA2 -0.270 3.639 3.960 -0.084 0.000 0.220 26 G HA3 -0.270 3.691 3.960 0.001 0.000 0.220 26 G C 1.151 176.097 174.900 0.076 0.000 1.121 26 G CA 2.042 47.143 45.100 0.002 0.000 0.758 26 G HN -0.262 8.046 8.290 0.031 0.000 0.559 27 L N 0.354 121.663 121.223 0.143 0.000 1.956 27 L HA -0.292 4.156 4.340 0.180 0.000 0.216 27 L C 1.493 178.535 176.870 0.286 0.000 1.073 27 L CA 3.410 58.376 54.840 0.210 0.000 0.762 27 L CB -0.239 41.962 42.059 0.236 0.000 0.889 27 L HN -0.281 8.001 8.230 0.143 0.034 0.433 28 W N -3.172 118.172 121.300 0.073 0.000 3.077 28 W HA -0.153 4.544 4.660 0.061 0.000 0.245 28 W C 0.330 176.894 176.519 0.075 0.000 1.316 28 W CA 1.328 58.712 57.345 0.064 0.000 1.537 28 W CB -0.390 29.099 29.460 0.049 0.000 1.131 28 W HN -0.697 7.718 8.180 0.392 0.000 0.695 29 L N -0.836 120.474 121.223 0.145 0.000 2.116 29 L HA -0.042 4.274 4.340 -0.040 0.000 0.200 29 L C 0.954 177.922 176.870 0.163 0.000 1.084 29 L CA 2.842 57.729 54.840 0.078 0.000 0.766 29 L CB 0.119 42.245 42.059 0.111 0.000 0.930 29 L HN -0.578 7.528 8.230 0.199 0.244 0.453 30 F N -2.108 117.811 119.950 -0.052 0.000 2.771 30 F HA -0.037 4.439 4.527 -0.086 0.000 0.299 30 F C 1.455 177.208 175.800 -0.078 0.000 1.177 30 F CA 0.686 58.648 58.000 -0.064 0.000 1.450 30 F CB -0.504 38.478 39.000 -0.031 0.000 1.114 30 F HN -0.132 8.368 8.300 0.334 0.000 0.587 31 S N -1.397 114.353 115.700 0.083 0.000 2.517 31 S HA 0.026 4.502 4.470 0.011 0.000 0.214 31 S C 0.147 174.662 174.600 -0.141 0.000 0.991 31 S CA 0.628 58.838 58.200 0.017 0.000 0.906 31 S CB 0.509 63.805 63.200 0.160 0.000 0.789 31 S HN -0.405 7.971 8.310 0.110 -0.001 0.513 32 A N 0.909 123.565 122.820 -0.273 0.000 1.969 32 A HA 0.277 4.397 4.320 -0.334 0.000 0.205 32 A C 1.509 178.921 177.584 -0.286 0.000 1.364 32 A CA 1.805 53.609 52.037 -0.388 0.000 0.756 32 A CB 0.299 18.882 19.000 -0.696 0.000 0.988 32 A HN -0.461 7.388 8.150 -0.214 0.173 0.490 33 V N -0.044 119.721 119.914 -0.249 0.000 2.282 33 V HA -0.523 3.478 4.120 -0.198 0.000 0.249 33 V C 1.820 177.732 176.094 -0.304 0.000 1.057 33 V CA 3.228 65.388 62.300 -0.234 0.000 1.032 33 V CB -1.283 30.414 31.823 -0.209 0.000 0.645 33 V HN 0.237 8.296 8.190 -0.219 0.000 0.447 34 A N -0.554 122.043 122.820 -0.373 0.000 1.859 34 A HA -0.379 3.654 4.320 -0.478 0.000 0.217 34 A C 2.010 179.268 177.584 -0.544 0.000 1.198 34 A CA 3.476 55.231 52.037 -0.471 0.000 0.629 34 A CB -0.783 17.958 19.000 -0.433 0.000 0.830 34 A HN -0.428 7.521 8.150 -0.339 -0.003 0.446 35 I N -4.318 115.994 120.570 -0.429 0.000 2.290 35 I HA -0.425 3.511 4.170 -0.390 0.000 0.253 35 I C 1.791 177.777 176.117 -0.217 0.000 1.112 35 I CA 3.059 64.168 61.300 -0.319 0.000 1.377 35 I CB -1.082 36.818 38.000 -0.168 0.000 1.060 35 I HN -0.127 7.879 8.210 -0.340 0.000 0.428 36 V N 0.376 120.164 119.914 -0.210 0.000 2.323 36 V HA -0.410 3.664 4.120 -0.076 0.000 0.244 36 V C 1.631 177.646 176.094 -0.132 0.000 1.041 36 V CA 2.311 64.534 62.300 -0.129 0.000 1.025 36 V CB -1.339 30.411 31.823 -0.122 0.000 0.656 36 V HN -0.268 7.610 8.190 -0.248 0.164 0.451 37 A N -1.394 121.307 122.820 -0.199 0.000 1.997 37 A HA -0.371 3.856 4.320 -0.154 0.000 0.221 37 A C 2.104 179.636 177.584 -0.087 0.000 1.172 37 A CA 2.858 54.798 52.037 -0.163 0.000 0.645 37 A CB -0.699 18.186 19.000 -0.191 0.000 0.813 37 A HN 0.043 7.966 8.150 -0.257 0.074 0.454 38 H N -2.926 116.025 119.070 -0.198 0.000 2.372 38 H HA -0.130 4.221 4.556 -0.342 0.000 0.301 38 H C 2.363 177.555 175.328 -0.226 0.000 1.065 38 H CA 2.063 57.981 56.048 -0.215 0.000 1.364 38 H CB 0.686 30.421 29.762 -0.045 0.000 1.406 38 H HN -0.392 7.642 8.280 -0.188 0.134 0.521 39 L N -1.225 120.019 121.223 0.035 0.000 2.115 39 L HA -0.127 4.296 4.340 0.140 0.000 0.200 39 L C 1.527 178.420 176.870 0.038 0.000 1.094 39 L CA 1.737 56.615 54.840 0.063 0.000 0.769 39 L CB -0.230 41.866 42.059 0.061 0.000 0.931 39 L HN 0.136 8.294 8.230 0.023 0.086 0.455 40 A N -0.982 121.863 122.820 0.041 0.000 2.038 40 A HA -0.395 4.074 4.320 0.249 0.000 0.224 40 A C 2.449 180.121 177.584 0.146 0.000 1.190 40 A CA 3.077 55.199 52.037 0.142 0.000 0.668 40 A CB -1.236 17.804 19.000 0.067 0.000 0.820 40 A HN -0.105 7.986 8.150 0.012 0.067 0.474 41 V N -2.294 117.576 119.914 -0.073 0.000 2.302 41 V HA -0.277 3.810 4.120 -0.054 0.000 0.243 41 V C 2.007 178.094 176.094 -0.012 0.000 1.036 41 V CA 3.663 65.865 62.300 -0.163 0.000 1.020 41 V CB -0.294 31.243 31.823 -0.478 0.000 0.657 41 V HN -0.597 7.470 8.190 -0.154 0.031 0.453 42 Y N -3.216 117.164 120.300 0.132 0.000 2.462 42 Y HA -0.044 4.577 4.550 0.117 0.000 0.293 42 Y C 0.766 176.743 175.900 0.128 0.000 1.195 42 Y CA 0.523 58.692 58.100 0.115 0.000 1.276 42 Y CB -1.220 37.285 38.460 0.074 0.000 1.082 42 Y HN -0.620 7.362 8.280 -0.392 0.063 0.514 43 I N -2.645 118.086 120.570 0.267 0.000 3.939 43 I HA -0.109 4.133 4.170 0.120 0.000 0.313 43 I C -0.145 176.078 176.117 0.177 0.000 1.274 43 I CA 1.305 62.706 61.300 0.169 0.000 1.301 43 I CB 0.826 38.895 38.000 0.115 0.000 1.105 43 I HN -0.250 7.886 8.210 0.252 0.226 0.427 44 W N -2.813 118.586 121.300 0.166 0.000 3.292 44 W HA -0.140 4.791 4.660 0.450 0.000 0.263 44 W C 0.903 177.648 176.519 0.376 0.000 1.318 44 W CA 1.225 58.766 57.345 0.327 0.000 1.663 44 W CB -0.025 29.581 29.460 0.243 0.000 1.114 44 W HN -0.885 7.615 8.180 0.534 0.000 0.706 45 R N -0.960 119.796 120.500 0.426 0.000 2.057 45 R HA 0.030 4.558 4.340 0.313 0.000 0.224 45 R C -1.703 174.798 176.300 0.335 0.000 1.136 45 R CA 1.703 58.000 56.100 0.328 0.000 0.968 45 R CB -1.277 29.171 30.300 0.246 0.000 0.863 45 R HN -0.023 8.366 8.270 0.358 0.095 0.433 46 P HA 0.078 nan 4.420 nan 0.000 0.284 46 P C -1.452 175.999 177.300 0.251 0.000 1.253 46 P CA -0.510 62.721 63.100 0.219 0.000 0.800 46 P CB 0.536 32.304 31.700 0.113 0.000 0.961 47 W N 0.815 122.135 121.300 0.033 0.000 5.233 47 W HA -0.043 4.596 4.660 -0.035 0.000 0.164 47 W C -0.917 175.681 176.519 0.132 0.000 1.120 47 W CA 0.666 58.018 57.345 0.011 0.000 1.836 47 W CB 0.902 30.340 29.460 -0.037 0.000 0.544 47 W HN -0.107 8.263 8.180 0.315 0.000 1.083 48 F N 0.000 120.073 119.950 0.205 0.000 2.286 48 F HA 0.000 4.583 4.527 0.093 0.000 0.279 48 F CA 0.000 58.064 58.000 0.106 0.000 1.383 48 F CB 0.000 39.027 39.000 0.045 0.000 1.145 48 F HN 0.000 8.460 8.300 0.266 0.000 0.574