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 2k2s_1_B DATA FIRST_RESID 7 DATA SEQUENCE LSETPAAcSS NPcGPEAAGT cKETNSGYIc RcNQGYRISL DGTGNVTcIV DATA SEQUENCE RQESG 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 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 7 L C 0.000 176.866 176.870 -0.007 0.000 1.165 7 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 7 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 8 S N 1.611 117.307 115.700 -0.007 0.000 3.517 8 S HA 0.178 4.641 4.470 -0.012 0.000 0.284 8 S C -0.461 174.133 174.600 -0.010 0.000 1.260 8 S CA 0.170 58.364 58.200 -0.010 0.000 0.975 8 S CB -0.244 62.950 63.200 -0.009 0.000 1.540 8 S HN 0.252 8.559 8.310 -0.006 0.000 0.506 9 E N 4.497 124.690 120.200 -0.012 0.000 3.441 9 E HA 0.133 4.476 4.350 -0.011 0.000 0.195 9 E C -0.014 176.575 176.600 -0.018 0.000 1.172 9 E CA 0.212 56.605 56.400 -0.012 0.000 1.457 9 E CB 0.842 30.538 29.700 -0.008 0.000 1.388 9 E HN 0.276 8.591 8.360 -0.013 0.038 0.551 10 T N 2.561 117.102 114.554 -0.022 0.000 2.909 10 T HA 0.326 4.653 4.350 -0.037 0.000 0.289 10 T C -1.001 173.672 174.700 -0.046 0.000 1.005 10 T CA -2.174 59.905 62.100 -0.035 0.000 1.084 10 T CB -0.386 68.462 68.868 -0.033 0.000 0.975 10 T HN -0.163 8.066 8.240 -0.017 0.000 0.509 11 P HA 0.085 4.472 4.420 -0.054 0.000 0.276 11 P C -1.498 175.748 177.300 -0.089 0.000 1.244 11 P CA -0.626 62.430 63.100 -0.072 0.000 0.801 11 P CB 0.823 32.473 31.700 -0.084 0.000 1.006 12 A N 0.743 123.519 122.820 -0.073 0.000 2.505 12 A HA -0.128 4.154 4.320 -0.063 0.000 0.271 12 A C 0.762 178.280 177.584 -0.110 0.000 1.112 12 A CA -0.049 51.945 52.037 -0.072 0.000 0.781 12 A CB -0.033 18.938 19.000 -0.047 0.000 1.059 12 A HN 0.237 8.351 8.150 -0.060 0.000 0.508 13 A N 7.031 129.762 122.820 -0.147 0.000 1.849 13 A HA -0.370 3.699 4.320 -0.419 0.000 0.216 13 A C 1.272 178.749 177.584 -0.178 0.000 1.225 13 A CA 3.131 55.002 52.037 -0.276 0.000 0.653 13 A CB -0.581 18.260 19.000 -0.264 0.000 0.844 13 A HN 0.653 8.737 8.150 -0.110 0.000 0.453 14 c N -1.742 116.819 118.600 -0.065 0.000 2.432 14 c HA -0.043 4.527 4.570 -0.001 0.000 0.280 14 c C 2.491 176.564 174.090 -0.029 0.000 1.353 14 c CA 2.075 58.395 56.329 -0.015 0.000 1.766 14 c CB -2.175 40.349 42.510 0.022 0.000 1.924 14 c HN -0.195 8.235 8.230 -0.035 -0.222 0.509 15 S N -0.271 115.405 115.700 -0.040 0.000 2.428 15 S HA -0.156 4.300 4.470 -0.023 0.000 0.230 15 S C 1.513 176.088 174.600 -0.042 0.000 1.014 15 S CA 2.778 60.957 58.200 -0.034 0.000 0.957 15 S CB -0.096 63.085 63.200 -0.031 0.000 0.784 15 S HN -0.512 7.875 8.310 -0.048 -0.106 0.499 16 S N -0.311 115.350 115.700 -0.064 0.000 2.528 16 S HA -0.031 4.409 4.470 -0.050 0.000 0.219 16 S C 0.002 174.566 174.600 -0.058 0.000 0.985 16 S CA 1.295 59.456 58.200 -0.065 0.000 0.914 16 S CB 1.076 64.225 63.200 -0.086 0.000 0.776 16 S HN -0.197 7.937 8.310 -0.084 0.126 0.526 17 N N 0.769 119.436 118.700 -0.055 0.000 2.744 17 N HA -0.171 4.555 4.740 -0.022 0.000 0.263 17 N C -2.141 173.348 175.510 -0.035 0.000 1.150 17 N CA 0.539 53.568 53.050 -0.035 0.000 0.668 17 N CB -1.028 37.442 38.487 -0.028 0.000 0.908 17 N HN -0.639 7.559 8.380 -0.062 0.145 0.562 18 P HA 0.123 4.532 4.420 -0.019 0.000 0.211 18 P C -0.425 176.930 177.300 0.092 0.000 1.150 18 P CA 1.517 64.619 63.100 0.003 0.000 0.896 18 P CB 0.928 32.559 31.700 -0.114 0.000 0.764 19 c N -2.140 116.547 118.600 0.145 0.000 2.305 19 c HA 0.255 4.871 4.570 0.077 0.000 0.361 19 c C 0.428 174.537 174.090 0.032 0.000 1.312 19 c CA -0.943 55.444 56.329 0.096 0.000 1.705 19 c CB -1.666 40.912 42.510 0.115 0.000 1.882 19 c HN 0.190 8.530 8.230 0.183 0.000 0.587 20 G N -0.513 108.293 108.800 0.011 0.000 4.637 20 G HA2 0.342 4.290 3.960 -0.020 0.000 0.294 20 G HA3 0.342 4.297 3.960 -0.009 0.000 0.294 20 G C -1.904 172.973 174.900 -0.038 0.000 1.215 20 G CA -1.454 43.637 45.100 -0.015 0.000 0.943 20 G HN -0.077 8.070 8.290 0.018 0.153 0.572 21 P HA 0.160 4.544 4.420 -0.060 0.000 0.288 21 P C -0.267 176.965 177.300 -0.113 0.000 1.291 21 P CA -0.707 62.343 63.100 -0.084 0.000 0.766 21 P CB 0.816 32.453 31.700 -0.105 0.000 1.242 22 E N -3.522 116.605 120.200 -0.121 0.000 2.512 22 E HA -0.182 4.117 4.350 -0.085 0.000 0.195 22 E C 0.178 176.637 176.600 -0.235 0.000 1.083 22 E CA 1.798 58.126 56.400 -0.119 0.000 0.873 22 E CB -0.785 28.873 29.700 -0.070 0.000 0.897 22 E HN 0.408 8.706 8.360 -0.104 0.000 0.514 23 A N -2.819 119.750 122.820 -0.419 0.000 1.995 23 A HA 0.187 3.732 4.320 -1.291 0.000 0.200 23 A C -0.810 176.319 177.584 -0.757 0.000 1.566 23 A CA 0.206 51.605 52.037 -1.063 0.000 0.895 23 A CB 0.240 18.493 19.000 -1.246 0.000 1.046 23 A HN -0.073 7.760 8.150 -0.309 0.131 0.523 24 A N -1.884 120.719 122.820 -0.361 0.000 2.409 24 A HA -0.032 4.225 4.320 -0.105 0.000 0.246 24 A C 0.209 177.764 177.584 -0.048 0.000 1.099 24 A CA 0.525 52.477 52.037 -0.141 0.000 0.789 24 A CB 0.372 19.328 19.000 -0.072 0.000 1.053 24 A HN -0.374 7.595 8.150 -0.301 0.000 0.503 25 G N -1.882 106.926 108.800 0.013 0.000 2.798 25 G HA2 0.323 4.304 3.960 0.036 0.000 0.200 25 G HA3 0.323 4.315 3.960 0.054 0.000 0.200 25 G C -0.540 174.373 174.900 0.023 0.000 1.092 25 G CA 0.171 45.291 45.100 0.035 0.000 0.800 25 G HN 0.457 8.651 8.290 0.019 0.107 0.566 26 T N 1.134 115.700 114.554 0.021 0.000 2.900 26 T HA 0.287 4.649 4.350 0.020 0.000 0.303 26 T C -2.386 172.331 174.700 0.029 0.000 1.142 26 T CA -1.208 60.906 62.100 0.022 0.000 1.007 26 T CB 2.966 71.846 68.868 0.019 0.000 1.156 26 T HN 0.169 8.305 8.240 0.021 0.116 0.490 27 c N 3.630 122.252 118.600 0.037 0.000 2.547 27 c HA 0.646 5.405 4.570 0.078 -0.142 0.313 27 c C -1.684 172.441 174.090 0.059 0.000 1.191 27 c CA -1.856 54.511 56.329 0.064 0.000 1.474 27 c CB 2.104 44.655 42.510 0.069 0.000 2.081 27 c HN 0.548 8.796 8.230 0.030 0.000 0.476 28 K N 7.227 127.673 120.400 0.078 0.000 2.615 28 K HA 0.349 4.700 4.320 0.052 0.000 0.249 28 K C -1.790 174.868 176.600 0.097 0.000 0.977 28 K CA -0.188 56.136 56.287 0.062 0.000 0.833 28 K CB 3.163 35.683 32.500 0.032 0.000 1.208 28 K HN 0.838 9.150 8.250 0.103 0.000 0.443 29 E N 7.007 127.261 120.200 0.089 0.000 2.354 29 E HA -0.032 4.422 4.350 0.172 0.000 0.269 29 E C -0.433 176.210 176.600 0.071 0.000 1.036 29 E CA 0.812 57.274 56.400 0.102 0.000 0.876 29 E CB 1.191 30.928 29.700 0.062 0.000 1.009 29 E HN 0.352 8.752 8.360 0.066 0.000 0.416 30 T N 3.057 117.659 114.554 0.080 0.000 2.768 30 T HA 0.203 4.575 4.350 0.036 0.000 0.268 30 T C 0.491 175.216 174.700 0.042 0.000 0.969 30 T CA -1.939 60.191 62.100 0.049 0.000 1.008 30 T CB 1.010 69.902 68.868 0.040 0.000 1.371 30 T HN 0.215 8.421 8.240 0.115 0.103 0.587 31 N N -1.695 117.023 118.700 0.030 0.000 2.353 31 N HA 0.056 4.810 4.740 0.024 0.000 0.185 31 N C -0.202 175.325 175.510 0.028 0.000 1.098 31 N CA 1.181 54.246 53.050 0.025 0.000 0.872 31 N CB 0.459 38.956 38.487 0.017 0.000 0.970 31 N HN 0.268 8.663 8.380 0.025 0.000 0.467 32 S N -2.062 113.660 115.700 0.037 0.000 2.952 32 S HA 0.145 4.635 4.470 0.034 0.000 0.251 32 S C -0.662 173.978 174.600 0.067 0.000 1.021 32 S CA -0.386 57.837 58.200 0.039 0.000 1.067 32 S CB 1.713 64.928 63.200 0.025 0.000 1.002 32 S HN -0.360 7.903 8.310 0.041 0.072 0.574 33 G N 1.626 110.486 108.800 0.099 0.000 2.013 33 G HA2 -0.113 3.945 3.960 0.163 0.000 0.076 33 G HA3 -0.113 3.979 3.960 0.220 0.000 0.076 33 G C -3.025 172.054 174.900 0.299 0.000 1.053 33 G CA 0.113 45.331 45.100 0.197 0.000 1.230 33 G HN -0.708 7.632 8.290 0.084 0.000 0.431 34 Y N -1.081 119.218 120.300 -0.002 0.000 2.689 34 Y HA 0.678 5.391 4.550 -0.002 -0.165 0.333 34 Y C -2.528 173.372 175.900 -0.001 0.000 1.208 34 Y CA -2.194 55.905 58.100 -0.002 0.000 1.055 34 Y CB 2.101 40.559 38.460 -0.003 0.000 1.304 34 Y HN -0.169 8.299 8.280 0.314 0.000 0.455 35 I N 0.661 121.168 120.570 -0.106 0.000 2.569 35 I HA 0.304 4.300 4.170 -0.290 0.000 0.296 35 I C -1.175 174.863 176.117 -0.130 0.000 1.028 35 I CA -1.325 59.868 61.300 -0.179 0.000 1.082 35 I CB 4.051 42.011 38.000 -0.065 0.000 1.264 35 I HN 1.037 9.175 8.210 0.085 0.124 0.429 36 c N 5.467 123.968 118.600 -0.164 0.000 2.614 36 c HA 0.759 5.457 4.570 -0.002 -0.129 0.320 36 c C -0.883 173.185 174.090 -0.037 0.000 1.200 36 c CA -1.502 54.787 56.329 -0.066 0.000 1.700 36 c CB 3.353 45.817 42.510 -0.077 0.000 2.275 36 c HN 0.451 8.558 8.230 -0.205 0.000 0.492 37 R N 0.514 121.012 120.500 -0.004 0.000 2.604 37 R HA 0.399 4.740 4.340 0.002 0.000 0.281 37 R C -1.661 174.655 176.300 0.027 0.000 1.020 37 R CA -0.283 55.822 56.100 0.008 0.000 0.899 37 R CB 4.519 34.825 30.300 0.010 0.000 1.205 37 R HN 0.765 9.040 8.270 0.009 0.000 0.450 38 c N 0.975 119.604 118.600 0.048 0.000 2.328 38 c HA 0.295 4.968 4.570 0.073 -0.058 0.378 38 c C 0.209 174.376 174.090 0.129 0.000 1.249 38 c CA -0.933 55.454 56.329 0.096 0.000 2.204 38 c CB 1.376 43.969 42.510 0.138 0.000 2.218 38 c HN 0.413 8.667 8.230 0.040 0.000 0.564 39 N N 0.484 119.336 118.700 0.253 0.000 2.448 39 N HA 0.085 4.909 4.740 0.141 0.000 0.274 39 N C 1.251 176.848 175.510 0.146 0.000 1.239 39 N CA -0.894 52.304 53.050 0.247 0.000 0.982 39 N CB 1.812 40.537 38.487 0.398 0.000 1.199 39 N HN 0.209 8.805 8.380 0.360 0.000 0.576 40 Q N 0.908 120.728 119.800 0.034 0.000 2.062 40 Q HA -0.342 3.981 4.340 -0.028 0.000 0.209 40 Q C 0.596 176.488 176.000 -0.180 0.000 0.996 40 Q CA 3.070 58.838 55.803 -0.058 0.000 0.859 40 Q CB -0.104 28.597 28.738 -0.062 0.000 0.920 40 Q HN 0.418 8.722 8.270 0.057 0.000 0.415 41 G N -5.453 103.076 108.800 -0.451 0.000 3.262 41 G HA2 0.058 3.797 3.960 -0.369 0.000 0.228 41 G HA3 0.058 3.516 3.960 -0.837 0.000 0.228 41 G C -1.090 173.305 174.900 -0.843 0.000 1.197 41 G CA -0.483 44.212 45.100 -0.675 0.000 0.819 41 G HN 0.124 8.131 8.290 -0.471 0.000 0.531 42 Y N -2.005 118.296 120.300 0.001 0.000 2.576 42 Y HA 0.443 5.073 4.550 0.002 -0.079 0.346 42 Y C -1.724 174.176 175.900 -0.000 0.000 1.018 42 Y CA -0.957 57.145 58.100 0.002 0.000 1.050 42 Y CB 3.659 42.121 38.460 0.004 0.000 1.280 42 Y HN -0.550 7.541 8.280 -0.164 0.090 0.474 43 R N -1.350 119.250 120.500 0.166 0.000 2.888 43 R HA 0.440 4.825 4.340 0.076 0.000 0.266 43 R C -1.904 174.442 176.300 0.077 0.000 1.020 43 R CA -2.071 54.082 56.100 0.088 0.000 0.963 43 R CB 4.852 35.183 30.300 0.050 0.000 1.197 43 R HN 0.970 9.248 8.270 0.200 0.112 0.481 44 I N 1.125 121.720 120.570 0.042 0.000 2.352 44 I HA 0.076 4.399 4.170 0.029 -0.136 0.290 44 I C -0.420 175.709 176.117 0.019 0.000 1.036 44 I CA -0.465 60.849 61.300 0.024 0.000 1.336 44 I CB -0.120 37.880 38.000 -0.001 0.000 1.407 44 I HN 0.253 8.482 8.210 0.032 0.000 0.497 45 S N 7.649 123.362 115.700 0.022 0.000 2.420 45 S HA 0.326 4.956 4.470 0.018 -0.150 0.313 45 S C -0.603 174.007 174.600 0.018 0.000 1.079 45 S CA -1.618 56.594 58.200 0.020 0.000 1.104 45 S CB 0.939 64.154 63.200 0.025 0.000 0.969 45 S HN 0.784 8.994 8.310 0.024 0.114 0.471 46 L N 6.075 127.305 121.223 0.012 0.000 2.395 46 L HA 0.628 5.135 4.340 0.016 -0.157 0.269 46 L C -0.601 176.282 176.870 0.022 0.000 1.133 46 L CA -0.523 54.324 54.840 0.013 0.000 0.812 46 L CB 1.353 43.413 42.059 0.000 0.000 1.125 46 L HN 0.262 8.497 8.230 0.009 0.000 0.452 47 D N 2.255 122.675 120.400 0.033 0.000 2.529 47 D HA 0.067 4.723 4.640 0.027 0.000 0.273 47 D C 0.262 176.577 176.300 0.026 0.000 1.197 47 D CA -1.315 52.705 54.000 0.033 0.000 1.070 47 D CB 2.419 43.246 40.800 0.045 0.000 1.134 47 D HN 0.489 8.767 8.370 0.041 0.117 0.590 48 G N -5.753 103.061 108.800 0.023 0.000 3.327 48 G HA2 -0.036 3.933 3.960 0.015 0.000 0.240 48 G HA3 -0.036 3.933 3.960 0.015 0.000 0.240 48 G C -0.727 174.184 174.900 0.018 0.000 1.222 48 G CA 0.214 45.325 45.100 0.017 0.000 0.871 48 G HN 0.340 8.644 8.290 0.024 0.000 0.525 49 T N -3.311 111.258 114.554 0.025 0.000 3.051 49 T HA 0.112 4.474 4.350 0.020 0.000 0.254 49 T C 0.578 175.297 174.700 0.032 0.000 0.916 49 T CA -0.536 61.580 62.100 0.026 0.000 0.894 49 T CB 1.673 70.558 68.868 0.028 0.000 1.251 49 T HN -0.572 7.870 8.240 0.030 -0.184 0.517 50 G N 2.357 111.181 108.800 0.040 0.000 2.192 50 G HA2 -0.204 3.770 3.960 0.024 0.000 0.152 50 G HA3 -0.204 3.776 3.960 0.034 0.000 0.152 50 G C -1.793 173.145 174.900 0.062 0.000 1.057 50 G CA -0.273 44.850 45.100 0.038 0.000 0.748 50 G HN 0.116 8.826 8.290 0.043 -0.395 0.488 51 N N -1.542 117.212 118.700 0.090 0.000 2.653 51 N HA 0.296 5.135 4.740 0.164 0.000 0.294 51 N C -2.291 173.277 175.510 0.097 0.000 1.305 51 N CA -0.797 52.358 53.050 0.174 0.000 0.827 51 N CB 3.330 41.991 38.487 0.290 0.000 1.415 51 N HN 0.088 8.982 8.380 0.074 -0.470 0.546 52 V N -7.218 112.769 119.914 0.122 0.000 3.012 52 V HA 0.678 4.980 4.120 0.034 -0.161 0.307 52 V C -1.879 174.275 176.094 0.099 0.000 1.166 52 V CA -2.044 60.272 62.300 0.026 0.000 0.974 52 V CB 3.445 35.204 31.823 -0.107 0.000 1.040 52 V HN 0.861 9.269 8.190 0.364 0.000 0.428 53 T N -0.566 114.023 114.554 0.057 0.000 2.769 53 T HA 0.325 4.713 4.350 0.064 0.000 0.306 53 T C -2.281 172.430 174.700 0.018 0.000 1.400 53 T CA -1.522 60.610 62.100 0.052 0.000 1.007 53 T CB 2.301 71.204 68.868 0.058 0.000 1.392 53 T HN 0.171 8.433 8.240 0.035 0.000 0.500 54 c N 3.140 121.736 118.600 -0.008 0.000 2.350 54 c HA 0.820 5.589 4.570 0.029 -0.183 0.348 54 c C -0.105 173.961 174.090 -0.041 0.000 1.260 54 c CA -0.217 56.105 56.329 -0.013 0.000 1.966 54 c CB 0.110 42.595 42.510 -0.041 0.000 2.380 54 c HN 0.633 8.851 8.230 -0.020 0.000 0.535 55 I N -0.773 119.828 120.570 0.053 0.000 3.191 55 I HA 0.470 4.662 4.170 0.037 0.000 0.313 55 I C -1.790 174.507 176.117 0.299 0.000 1.193 55 I CA -2.164 59.202 61.300 0.110 0.000 0.968 55 I CB 3.130 41.172 38.000 0.069 0.000 1.262 55 I HN 0.969 9.231 8.210 0.088 0.000 0.456 56 V N -1.124 119.003 119.914 0.355 0.000 2.726 56 V HA -0.130 4.387 4.120 0.251 -0.246 0.304 56 V C 0.253 176.407 176.094 0.100 0.000 1.115 56 V CA 0.981 63.422 62.300 0.235 0.000 1.264 56 V CB 0.249 32.141 31.823 0.114 0.000 0.867 56 V HN 0.108 8.470 8.190 0.287 0.000 0.498 57 R N 6.201 126.711 120.500 0.017 0.000 2.446 57 R HA -0.144 4.271 4.340 0.037 -0.053 0.314 57 R C -0.941 175.359 176.300 -0.000 0.000 1.003 57 R CA 0.815 56.918 56.100 0.004 0.000 1.018 57 R CB -0.319 29.956 30.300 -0.042 0.000 0.945 57 R HN 0.401 8.499 8.270 -0.077 0.126 0.419 58 Q N 2.638 122.445 119.800 0.013 0.000 2.546 58 Q HA 0.007 4.346 4.340 -0.002 0.000 0.226 58 Q C -0.905 175.098 176.000 0.006 0.000 0.769 58 Q CA -0.284 55.523 55.803 0.006 0.000 0.954 58 Q CB 1.999 30.743 28.738 0.010 0.000 1.319 58 Q HN 0.437 8.722 8.270 0.024 0.000 0.534 59 E N -0.750 119.457 120.200 0.012 0.000 4.242 59 E HA -0.023 4.332 4.350 0.008 0.000 0.393 59 E C -1.687 174.920 176.600 0.012 0.000 1.061 59 E CA 0.397 56.803 56.400 0.009 0.000 0.783 59 E CB 0.805 30.508 29.700 0.005 0.000 1.241 59 E HN -0.246 8.016 8.360 0.018 0.108 0.546 60 S N 2.739 118.446 115.700 0.011 0.000 3.711 60 S HA -0.296 4.254 4.470 0.009 -0.075 0.374 60 S C 0.014 174.625 174.600 0.018 0.000 0.969 60 S CA 0.913 59.119 58.200 0.011 0.000 1.198 60 S CB -0.956 62.249 63.200 0.007 0.000 0.903 60 S HN 0.660 8.976 8.310 0.010 0.000 0.493 61 G N 0.000 108.816 108.800 0.027 0.000 5.446 61 G HA2 0.000 nan 3.960 nan 0.000 0.244 61 G HA3 0.000 3.980 3.960 0.033 0.000 0.244 61 G CA 0.000 45.123 45.100 0.039 0.000 0.502 61 G HN 0.000 8.306 8.290 0.027 0.000 0.925