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 2dk1_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRWV EGITSEGYHY YYDLISGASQ WEKPEGFQGD LKKTSGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.001 0.000 0.502 2 S N 0.334 116.034 115.700 0.000 0.000 2.655 2 S HA 0.320 4.790 4.470 -0.001 0.000 0.231 2 S C 0.514 175.114 174.600 -0.001 0.000 1.044 2 S CA 0.653 58.853 58.200 -0.000 0.000 0.910 2 S CB 0.383 63.583 63.200 0.000 0.000 0.833 2 S HN 0.423 8.734 8.310 0.001 0.000 0.581 3 S N 0.445 116.145 115.700 0.000 0.000 2.599 3 S HA 0.248 4.717 4.470 -0.002 0.000 0.287 3 S C -0.405 174.197 174.600 0.002 0.000 1.105 3 S CA -0.925 57.276 58.200 0.000 0.000 0.899 3 S CB 3.064 66.265 63.200 0.002 0.000 1.100 3 S HN -0.435 7.876 8.310 0.002 0.000 0.482 4 G N -0.074 108.726 108.800 0.001 0.000 2.361 4 G HA2 0.090 4.053 3.960 0.004 0.000 0.260 4 G HA3 0.090 4.051 3.960 0.001 0.000 0.260 4 G C -0.891 174.017 174.900 0.013 0.000 1.261 4 G CA -0.190 44.913 45.100 0.004 0.000 0.897 4 G HN 0.024 8.313 8.290 -0.002 0.000 0.499 5 S N 1.394 117.103 115.700 0.015 0.000 2.585 5 S HA 0.055 4.537 4.470 0.020 0.000 0.277 5 S C -0.087 174.531 174.600 0.030 0.000 1.241 5 S CA -0.057 58.154 58.200 0.019 0.000 1.041 5 S CB 0.775 63.983 63.200 0.014 0.000 0.987 5 S HN 0.061 8.378 8.310 0.012 0.000 0.512 6 S N 1.109 116.830 115.700 0.036 0.000 3.662 6 S HA -0.218 4.279 4.470 0.044 0.000 0.787 6 S C -1.106 173.545 174.600 0.086 0.000 1.315 6 S CA 0.607 58.837 58.200 0.050 0.000 1.186 6 S CB 0.503 63.727 63.200 0.041 0.000 0.500 6 S HN 0.294 8.622 8.310 0.030 0.000 0.528 7 G N -0.862 108.016 108.800 0.129 0.000 2.448 7 G HA2 0.201 4.312 3.960 0.251 0.000 0.285 7 G HA3 0.201 4.347 3.960 0.310 0.000 0.285 7 G C -1.281 173.791 174.900 0.288 0.000 1.176 7 G CA -0.391 44.862 45.100 0.256 0.000 0.852 7 G HN 0.246 8.598 8.290 0.103 0.000 0.530 8 R N 0.390 121.077 120.500 0.311 0.000 2.467 8 R HA 0.335 4.810 4.340 0.226 0.000 0.299 8 R C -1.742 174.581 176.300 0.038 0.000 1.120 8 R CA -1.946 54.251 56.100 0.162 0.000 0.940 8 R CB -0.057 30.239 30.300 -0.006 0.000 1.161 8 R HN 0.318 8.744 8.270 0.260 0.000 0.506 9 W N 1.633 123.000 121.300 0.112 0.000 3.031 9 W HA 0.795 5.672 4.660 0.020 -0.204 0.337 9 W C -0.906 175.806 176.519 0.322 0.000 1.187 9 W CA -1.261 56.153 57.345 0.115 0.000 1.166 9 W CB 3.636 33.079 29.460 -0.028 0.000 1.437 9 W HN 0.088 8.603 8.180 0.558 0.000 0.551 10 V N -5.600 114.604 119.914 0.484 0.000 2.808 10 V HA 0.407 4.898 4.120 0.618 0.000 0.308 10 V C -2.245 174.045 176.094 0.326 0.000 1.099 10 V CA -2.878 59.692 62.300 0.449 0.000 0.920 10 V CB 3.558 35.555 31.823 0.289 0.000 1.014 10 V HN 0.303 8.726 8.190 0.387 0.000 0.425 11 E N 5.099 125.574 120.200 0.458 0.000 2.229 11 E HA 0.410 4.993 4.350 0.083 -0.184 0.283 11 E C -0.872 175.721 176.600 -0.011 0.000 1.030 11 E CA -0.546 56.006 56.400 0.253 0.000 0.836 11 E CB 1.047 31.076 29.700 0.549 0.000 1.068 11 E HN 0.336 9.067 8.360 0.619 0.000 0.401 12 G N 5.171 113.805 108.800 -0.276 0.000 3.259 12 G HA2 0.320 4.247 3.960 -0.055 0.000 0.178 12 G HA3 0.320 4.208 3.960 -0.121 0.000 0.178 12 G C -2.537 172.381 174.900 0.030 0.000 1.129 12 G CA -0.990 44.031 45.100 -0.132 0.000 0.816 12 G HN 1.131 8.974 8.290 -0.565 0.108 0.634 13 I N -1.456 119.311 120.570 0.329 0.000 2.913 13 I HA 0.856 5.453 4.170 0.312 -0.240 0.302 13 I C -0.880 175.384 176.117 0.244 0.000 1.246 13 I CA -2.461 58.999 61.300 0.266 0.000 1.010 13 I CB 4.342 42.341 38.000 -0.002 0.000 1.259 13 I HN -0.019 8.467 8.210 0.460 0.000 0.434 14 T N 1.785 116.400 114.554 0.102 0.000 2.676 14 T HA 0.262 4.544 4.350 -0.113 0.000 0.269 14 T C -0.291 174.365 174.700 -0.074 0.000 0.952 14 T CA -2.237 59.834 62.100 -0.048 0.000 1.040 14 T CB 1.091 69.928 68.868 -0.052 0.000 1.352 14 T HN 0.229 8.635 8.240 0.146 -0.079 0.554 15 S N 0.392 116.061 115.700 -0.050 0.000 2.642 15 S HA -0.245 4.167 4.470 -0.096 0.000 0.308 15 S C 0.682 175.071 174.600 -0.351 0.000 1.255 15 S CA 1.662 59.801 58.200 -0.102 0.000 1.057 15 S CB 0.319 63.515 63.200 -0.007 0.000 0.785 15 S HN -0.014 8.294 8.310 -0.004 0.000 0.500 16 E N 3.801 123.805 120.200 -0.326 0.000 4.120 16 E HA -0.355 3.830 4.350 -0.274 0.000 0.179 16 E C -0.953 175.383 176.600 -0.439 0.000 1.167 16 E CA 1.674 57.794 56.400 -0.468 0.000 2.466 16 E CB -0.376 28.809 29.700 -0.858 0.000 1.740 16 E HN 0.483 8.725 8.360 -0.196 0.000 0.469 17 G N -2.032 106.396 108.800 -0.619 0.000 3.198 17 G HA2 -0.104 3.763 3.960 -0.154 0.000 0.228 17 G HA3 -0.104 3.755 3.960 -0.168 0.000 0.228 17 G C -1.619 173.235 174.900 -0.077 0.000 1.499 17 G CA -0.306 44.638 45.100 -0.261 0.000 1.104 17 G HN -0.472 7.138 8.290 -1.057 0.046 0.563 18 Y N -0.797 119.579 120.300 0.126 0.000 2.327 18 Y HA 0.005 4.679 4.550 0.205 0.000 0.336 18 Y C -0.054 176.023 175.900 0.294 0.000 1.035 18 Y CA -2.062 56.146 58.100 0.180 0.000 1.165 18 Y CB 0.525 39.010 38.460 0.043 0.000 1.181 18 Y HN -0.859 7.262 8.280 -0.266 0.000 0.494 19 H N 5.569 124.762 119.070 0.206 0.000 3.086 19 H HA 0.160 5.027 4.556 0.126 -0.235 0.265 19 H C -0.593 174.718 175.328 -0.028 0.000 1.092 19 H CA -0.629 55.466 56.048 0.079 0.000 1.487 19 H CB -0.618 29.148 29.762 0.005 0.000 1.514 19 H HN 0.499 9.162 8.280 0.639 0.000 0.497 20 Y N 2.093 122.350 120.300 -0.072 0.000 2.621 20 Y HA 0.283 4.668 4.550 -0.274 0.000 0.334 20 Y C -3.214 172.482 175.900 -0.339 0.000 1.074 20 Y CA -3.516 54.489 58.100 -0.158 0.000 1.149 20 Y CB 2.290 40.874 38.460 0.207 0.000 1.302 20 Y HN -0.456 8.070 8.280 0.410 0.000 0.501 21 Y N -1.911 118.311 120.300 -0.130 0.000 2.341 21 Y HA 0.786 5.330 4.550 -0.408 -0.240 0.338 21 Y C -1.211 174.704 175.900 0.026 0.000 0.965 21 Y CA -2.223 55.739 58.100 -0.230 0.000 1.108 21 Y CB 1.395 39.721 38.460 -0.225 0.000 1.180 21 Y HN -0.132 8.191 8.280 0.072 0.000 0.458 22 Y N 3.765 124.016 120.300 -0.082 0.000 2.488 22 Y HA 0.304 5.001 4.550 0.086 -0.095 0.325 22 Y C -2.075 173.707 175.900 -0.197 0.000 1.204 22 Y CA -1.830 56.261 58.100 -0.015 0.000 1.229 22 Y CB 3.737 42.192 38.460 -0.007 0.000 1.274 22 Y HN 0.742 9.051 8.280 0.048 0.000 0.493 23 D N 1.123 120.555 120.400 -1.614 0.000 2.391 23 D HA 0.506 4.462 4.640 -1.411 -0.162 0.245 23 D C 0.215 175.504 176.300 -1.685 0.000 1.069 23 D CA -1.329 51.692 54.000 -1.630 0.000 0.831 23 D CB 2.987 42.860 40.800 -1.545 0.000 1.204 23 D HN 0.085 7.404 8.370 -1.752 0.000 0.503 24 L N 0.472 121.232 121.223 -0.773 0.000 2.354 24 L HA 0.232 4.569 4.340 -0.005 0.000 0.212 24 L C 1.675 178.417 176.870 -0.214 0.000 1.091 24 L CA 0.776 55.492 54.840 -0.207 0.000 0.828 24 L CB 0.164 42.274 42.059 0.085 0.000 0.973 24 L HN -0.438 7.440 8.230 -0.588 0.000 0.461 25 I N 0.168 120.553 120.570 -0.307 0.000 2.094 25 I HA -0.627 3.464 4.170 -0.132 0.000 0.236 25 I C 1.789 177.807 176.117 -0.165 0.000 1.016 25 I CA 3.353 64.528 61.300 -0.209 0.000 1.294 25 I CB -0.269 37.589 38.000 -0.237 0.000 1.006 25 I HN -0.418 7.535 8.210 -0.428 0.000 0.397 26 S N -1.368 114.199 115.700 -0.222 0.000 2.741 26 S HA -0.069 4.344 4.470 -0.095 0.000 0.245 26 S C -0.417 174.097 174.600 -0.144 0.000 1.083 26 S CA 0.476 58.589 58.200 -0.146 0.000 0.873 26 S CB 0.746 63.870 63.200 -0.127 0.000 0.814 26 S HN -0.181 7.931 8.310 -0.330 0.000 0.476 27 G N -0.787 107.845 108.800 -0.280 0.000 2.511 27 G HA2 -0.265 3.682 3.960 -0.371 0.000 0.205 27 G HA3 -0.265 3.675 3.960 -0.033 0.000 0.205 27 G C -2.017 172.723 174.900 -0.265 0.000 1.098 27 G CA -0.086 44.876 45.100 -0.231 0.000 0.812 27 G HN -0.518 7.521 8.290 -0.419 0.000 0.497 28 A N -0.546 121.981 122.820 -0.487 0.000 2.248 28 A HA 0.474 4.672 4.320 -0.204 0.000 0.316 28 A C -1.589 175.797 177.584 -0.331 0.000 1.101 28 A CA -1.432 50.390 52.037 -0.358 0.000 0.875 28 A CB 2.152 20.928 19.000 -0.374 0.000 1.207 28 A HN -0.046 7.671 8.150 -0.722 0.000 0.504 29 S N -2.432 113.177 115.700 -0.150 0.000 2.550 29 S HA 0.415 5.046 4.470 0.049 -0.131 0.270 29 S C -1.494 173.059 174.600 -0.078 0.000 1.145 29 S CA -1.169 57.006 58.200 -0.042 0.000 0.852 29 S CB 2.926 66.091 63.200 -0.058 0.000 1.119 29 S HN -0.157 8.079 8.310 -0.122 0.000 0.465 30 Q N 2.148 121.920 119.800 -0.047 0.000 2.479 30 Q HA 0.277 4.300 4.340 -0.528 0.000 0.276 30 Q C -1.289 174.645 176.000 -0.110 0.000 0.989 30 Q CA 0.128 55.817 55.803 -0.190 0.000 0.864 30 Q CB 2.835 31.617 28.738 0.073 0.000 1.444 30 Q HN -0.101 8.239 8.270 0.116 0.000 0.388 31 W N 1.953 123.350 121.300 0.161 0.000 2.452 31 W HA -0.125 4.607 4.660 0.120 0.000 0.313 31 W C 0.916 177.510 176.519 0.124 0.000 1.176 31 W CA 0.832 58.243 57.345 0.109 0.000 1.350 31 W CB 0.148 29.632 29.460 0.040 0.000 1.148 31 W HN 0.446 8.401 8.180 -0.376 0.000 0.498 32 E N -0.305 120.073 120.200 0.297 0.000 2.468 32 E HA -0.138 4.333 4.350 0.202 0.000 0.263 32 E C -0.624 176.079 176.600 0.173 0.000 1.192 32 E CA 0.672 57.183 56.400 0.185 0.000 1.016 32 E CB 0.404 30.154 29.700 0.084 0.000 0.980 32 E HN -0.449 8.083 8.360 0.286 0.000 0.467 33 K N 1.369 121.803 120.400 0.057 0.000 2.205 33 K HA 0.114 4.127 4.320 -0.512 0.000 0.279 33 K C -1.668 174.667 176.600 -0.442 0.000 1.027 33 K CA -2.325 53.807 56.287 -0.258 0.000 0.932 33 K CB 0.347 32.749 32.500 -0.164 0.000 1.032 33 K HN 0.111 8.395 8.250 0.058 0.000 0.466 34 P HA 0.064 4.016 4.420 -0.781 0.000 0.276 34 P C -1.124 175.873 177.300 -0.504 0.000 1.252 34 P CA -0.890 61.668 63.100 -0.903 0.000 0.802 34 P CB 0.790 31.401 31.700 -1.814 0.000 1.035 35 E N -0.943 119.023 120.200 -0.390 0.000 2.465 35 E HA -0.254 3.996 4.350 -0.167 0.000 0.260 35 E C 0.933 177.445 176.600 -0.147 0.000 0.980 35 E CA 0.896 57.174 56.400 -0.203 0.000 0.927 35 E CB 0.034 29.652 29.700 -0.137 0.000 0.934 35 E HN 0.131 8.233 8.360 -0.430 0.000 0.459 36 G N 6.327 115.073 108.800 -0.090 0.000 2.396 36 G HA2 -0.289 3.641 3.960 -0.050 0.000 0.288 36 G HA3 -0.289 3.644 3.960 -0.046 0.000 0.288 36 G C -0.486 174.395 174.900 -0.031 0.000 0.926 36 G CA 0.838 45.905 45.100 -0.054 0.000 1.211 36 G HN 0.426 8.665 8.290 -0.084 0.000 0.496 37 F N 1.500 121.312 119.950 -0.229 0.000 2.084 37 F HA -0.217 4.166 4.527 -0.241 0.000 0.296 37 F C -0.078 175.646 175.800 -0.127 0.000 1.111 37 F CA 0.880 58.730 58.000 -0.250 0.000 1.224 37 F CB 0.972 39.713 39.000 -0.433 0.000 0.991 37 F HN -0.713 7.603 8.300 0.027 0.000 0.471 38 Q N -1.790 117.758 119.800 -0.420 0.000 2.382 38 Q HA -0.317 3.815 4.340 -0.348 0.000 0.345 38 Q C -1.377 174.146 176.000 -0.795 0.000 1.281 38 Q CA 0.553 56.078 55.803 -0.465 0.000 1.011 38 Q CB -1.672 26.929 28.738 -0.228 0.000 1.113 38 Q HN -0.036 8.132 8.270 -0.171 0.000 0.299 39 G N 1.621 109.765 108.800 -1.095 0.000 3.594 39 G HA2 -0.025 3.641 3.960 -0.490 0.000 0.295 39 G HA3 -0.025 3.123 3.960 -1.354 0.000 0.295 39 G C -2.684 172.034 174.900 -0.305 0.000 1.576 39 G CA -0.018 44.565 45.100 -0.862 0.000 0.661 39 G HN 0.027 7.763 8.290 -0.923 0.000 0.452 40 D N 1.066 121.377 120.400 -0.149 0.000 2.227 40 D HA 0.015 4.673 4.640 0.029 0.000 0.176 40 D C -1.511 174.780 176.300 -0.015 0.000 1.228 40 D CA 0.547 54.542 54.000 -0.009 0.000 1.043 40 D CB 1.039 41.880 40.800 0.069 0.000 1.758 40 D HN -0.362 7.905 8.370 -0.172 0.000 0.544 41 L N 2.329 123.547 121.223 -0.008 0.000 2.505 41 L HA 0.216 4.556 4.340 0.000 0.000 0.259 41 L C -0.622 176.251 176.870 0.005 0.000 0.952 41 L CA 0.142 54.978 54.840 -0.007 0.000 0.840 41 L CB 1.840 43.885 42.059 -0.024 0.000 1.358 41 L HN -0.137 8.093 8.230 -0.001 0.000 0.409 42 K N 1.664 122.069 120.400 0.008 0.000 4.007 42 K HA -0.314 4.014 4.320 0.012 0.000 0.279 42 K C -1.189 175.421 176.600 0.018 0.000 0.919 42 K CA 0.744 57.038 56.287 0.011 0.000 0.800 42 K CB -1.040 31.463 32.500 0.006 0.000 1.572 42 K HN 0.326 8.580 8.250 0.008 0.000 0.443 43 K N -0.045 120.370 120.400 0.026 0.000 2.378 43 K HA -0.014 4.327 4.320 0.035 0.000 0.288 43 K C 0.253 176.869 176.600 0.027 0.000 1.057 43 K CA 0.382 56.689 56.287 0.033 0.000 0.971 43 K CB -0.091 32.437 32.500 0.047 0.000 0.975 43 K HN -0.169 8.097 8.250 0.027 0.000 0.475 44 T N 2.514 117.082 114.554 0.024 0.000 3.429 44 T HA -0.428 3.932 4.350 0.017 0.000 0.417 44 T C -1.097 173.613 174.700 0.016 0.000 0.767 44 T CA 1.096 63.207 62.100 0.019 0.000 2.141 44 T CB -0.525 68.355 68.868 0.021 0.000 1.699 44 T HN 0.443 8.698 8.240 0.025 0.000 0.685 45 S N -0.327 115.381 115.700 0.013 0.000 2.607 45 S HA 0.242 4.719 4.470 0.010 0.000 0.273 45 S C -0.474 174.131 174.600 0.008 0.000 1.148 45 S CA -0.628 57.578 58.200 0.011 0.000 0.833 45 S CB 1.729 64.935 63.200 0.010 0.000 1.130 45 S HN -0.097 8.221 8.310 0.013 0.000 0.470 46 G N 3.631 112.435 108.800 0.007 0.000 2.598 46 G HA2 -0.211 3.752 3.960 0.005 0.000 0.244 46 G HA3 -0.211 3.752 3.960 0.005 0.000 0.244 46 G C -1.603 173.300 174.900 0.006 0.000 1.302 46 G CA -0.459 44.644 45.100 0.006 0.000 0.903 46 G HN 0.015 8.309 8.290 0.007 0.000 0.575 47 P HA -0.031 4.391 4.420 0.004 0.000 0.217 47 P C -0.303 177.000 177.300 0.005 0.000 1.154 47 P CA 0.584 63.687 63.100 0.004 0.000 0.841 47 P CB 0.541 32.243 31.700 0.004 0.000 0.788 48 S N 0.263 115.966 115.700 0.006 0.000 2.430 48 S HA -0.001 4.473 4.470 0.006 0.000 0.282 48 S C -0.577 174.028 174.600 0.008 0.000 1.186 48 S CA -0.315 57.889 58.200 0.007 0.000 1.060 48 S CB 0.205 63.409 63.200 0.007 0.000 0.966 48 S HN -0.063 8.250 8.310 0.006 0.000 0.501 49 S N 5.694 121.398 115.700 0.008 0.000 2.616 49 S HA 0.089 4.565 4.470 0.010 0.000 0.277 49 S C 0.833 175.439 174.600 0.010 0.000 1.234 49 S CA -0.546 57.659 58.200 0.009 0.000 1.028 49 S CB 0.906 64.110 63.200 0.008 0.000 0.988 49 S HN -0.028 8.286 8.310 0.007 0.000 0.522 50 G N 0.000 108.808 108.800 0.013 0.000 0.000 50 G HA2 0.000 nan 3.960 nan 0.000 0.000 50 G HA3 0.000 3.966 3.960 0.010 0.000 0.000 50 G CA 0.000 45.108 45.100 0.014 0.000 0.000 50 G HN 0.000 8.298 8.290 0.014 0.000 0.000