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 2k0b_1_X DATA FIRST_RESID 1 DATA SEQUENCE GSPPEADPRL IESLSQMLSM GFSDEGGWLT RLLQTKNYDI GAALDTIQYS DATA SEQUENCE KH 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 3.980 3.960 0.034 0.000 0.244 1 G C 0.000 174.910 174.900 0.016 0.000 0.946 1 G CA 0.000 45.115 45.100 0.026 0.000 0.502 2 S N 1.431 117.138 115.700 0.012 0.000 2.654 2 S HA 0.263 4.732 4.470 -0.003 0.000 0.283 2 S C -2.011 172.584 174.600 -0.008 0.000 1.180 2 S CA -0.921 57.277 58.200 -0.004 0.000 1.021 2 S CB 1.017 64.206 63.200 -0.019 0.000 1.018 2 S HN 0.200 8.522 8.310 0.020 0.000 0.532 3 P HA 0.156 4.574 4.420 -0.004 0.000 0.261 3 P C -1.649 175.636 177.300 -0.025 0.000 1.183 3 P CA -0.657 62.435 63.100 -0.014 0.000 0.761 3 P CB -0.261 31.429 31.700 -0.016 0.000 0.785 4 P HA 0.092 4.498 4.420 -0.024 0.000 0.246 4 P C -1.499 175.791 177.300 -0.016 0.000 1.686 4 P CA 0.306 63.404 63.100 -0.004 0.000 0.867 4 P CB -1.487 30.234 31.700 0.036 0.000 1.733 5 E N -4.906 115.273 120.200 -0.035 0.000 2.722 5 E HA 0.124 4.457 4.350 -0.028 0.000 0.179 5 E C -0.950 175.626 176.600 -0.040 0.000 0.918 5 E CA -0.300 56.082 56.400 -0.030 0.000 1.334 5 E CB 0.389 30.080 29.700 -0.015 0.000 1.064 5 E HN 0.073 8.285 8.360 -0.043 0.122 0.513 6 A N -0.765 122.021 122.820 -0.058 0.000 2.554 6 A HA 0.065 4.354 4.320 -0.052 0.000 0.203 6 A C -1.558 175.984 177.584 -0.071 0.000 1.559 6 A CA 0.363 52.368 52.037 -0.054 0.000 1.389 6 A CB 0.542 19.522 19.000 -0.034 0.000 1.071 6 A HN -0.625 7.481 8.150 -0.072 0.000 0.521 7 D N 0.890 121.221 120.400 -0.114 0.000 2.372 7 D HA 0.216 4.801 4.640 -0.092 0.000 0.243 7 D C -0.535 175.681 176.300 -0.139 0.000 1.121 7 D CA -1.919 51.999 54.000 -0.138 0.000 0.898 7 D CB 1.936 42.601 40.800 -0.225 0.000 1.202 7 D HN -0.482 7.807 8.370 -0.134 0.000 0.428 8 P HA -0.169 4.221 4.420 -0.051 0.000 0.219 8 P C -0.073 177.174 177.300 -0.088 0.000 1.144 8 P CA 1.847 64.905 63.100 -0.069 0.000 0.806 8 P CB 0.140 31.815 31.700 -0.041 0.000 0.771 9 R N -7.159 113.234 120.500 -0.177 0.000 2.223 9 R HA 0.086 4.385 4.340 -0.068 0.000 0.198 9 R C 0.871 177.010 176.300 -0.268 0.000 0.984 9 R CA -0.208 55.767 56.100 -0.209 0.000 1.018 9 R CB 0.247 30.355 30.300 -0.320 0.000 0.945 9 R HN 0.106 8.546 8.270 -0.230 -0.307 0.479 10 L N -0.228 120.801 121.223 -0.324 0.000 2.408 10 L HA 0.037 4.277 4.340 -0.167 0.000 0.215 10 L C 1.566 178.382 176.870 -0.090 0.000 1.081 10 L CA 2.327 57.037 54.840 -0.217 0.000 0.840 10 L CB 0.475 42.381 42.059 -0.254 0.000 1.002 10 L HN 0.087 7.981 8.230 -0.329 0.139 0.468 11 I N -1.097 119.423 120.570 -0.083 0.000 2.928 11 I HA -0.375 3.778 4.170 -0.028 0.000 0.266 11 I C 0.348 176.455 176.117 -0.016 0.000 1.234 11 I CA 1.152 62.429 61.300 -0.039 0.000 1.483 11 I CB 0.287 38.265 38.000 -0.037 0.000 1.097 11 I HN 0.644 8.677 8.210 -0.112 0.110 0.455 12 E N -1.775 118.413 120.200 -0.020 0.000 2.079 12 E HA -0.117 4.243 4.350 0.016 0.000 0.191 12 E C 1.057 177.680 176.600 0.039 0.000 0.961 12 E CA 2.228 58.635 56.400 0.011 0.000 0.823 12 E CB 0.311 30.017 29.700 0.010 0.000 0.789 12 E HN -0.080 8.179 8.360 -0.050 0.071 0.459 13 S N -2.026 113.699 115.700 0.042 0.000 2.483 13 S HA 0.037 4.567 4.470 0.100 0.000 0.221 13 S C 0.560 175.219 174.600 0.097 0.000 1.030 13 S CA 2.526 60.780 58.200 0.090 0.000 0.925 13 S CB 1.158 64.438 63.200 0.134 0.000 0.795 13 S HN -0.216 7.975 8.310 0.008 0.124 0.511 14 L N 2.134 123.393 121.223 0.060 0.000 2.221 14 L HA 0.093 4.485 4.340 0.087 0.000 0.202 14 L C 0.537 177.440 176.870 0.056 0.000 1.074 14 L CA 1.375 56.252 54.840 0.062 0.000 0.795 14 L CB -0.066 42.013 42.059 0.033 0.000 0.960 14 L HN -0.086 8.031 8.230 0.021 0.126 0.458 15 S N -0.710 115.011 115.700 0.034 0.000 2.423 15 S HA -0.334 4.151 4.470 0.025 0.000 0.231 15 S C 1.893 176.526 174.600 0.054 0.000 1.014 15 S CA 3.849 62.068 58.200 0.031 0.000 0.965 15 S CB -0.320 62.886 63.200 0.012 0.000 0.785 15 S HN 0.295 8.514 8.310 0.018 0.102 0.495 16 Q N 2.064 121.913 119.800 0.081 0.000 2.020 16 Q HA -0.253 4.142 4.340 0.093 0.000 0.202 16 Q C 1.932 178.042 176.000 0.183 0.000 0.982 16 Q CA 3.400 59.274 55.803 0.119 0.000 0.838 16 Q CB -0.211 28.605 28.738 0.131 0.000 0.899 16 Q HN -0.069 8.217 8.270 0.076 0.029 0.423 17 M N -2.538 117.203 119.600 0.235 0.000 2.254 17 M HA -0.189 4.720 4.480 0.715 0.000 0.265 17 M C 2.126 178.536 176.300 0.183 0.000 1.066 17 M CA 3.039 58.572 55.300 0.389 0.000 1.123 17 M CB -0.231 32.581 32.600 0.352 0.000 1.388 17 M HN -0.758 7.645 8.290 0.187 0.000 0.425 18 L N 0.699 121.980 121.223 0.096 0.000 2.093 18 L HA -0.131 4.223 4.340 0.023 0.000 0.208 18 L C 1.907 178.772 176.870 -0.008 0.000 1.085 18 L CA 2.625 57.483 54.840 0.031 0.000 0.755 18 L CB -0.296 41.775 42.059 0.021 0.000 0.904 18 L HN 0.344 8.634 8.230 0.100 0.000 0.435 19 S N -1.944 113.758 115.700 0.003 0.000 2.395 19 S HA -0.206 4.247 4.470 -0.028 0.000 0.225 19 S C 1.560 176.120 174.600 -0.066 0.000 1.027 19 S CA 2.749 60.936 58.200 -0.021 0.000 0.965 19 S CB 0.220 63.421 63.200 0.001 0.000 0.812 19 S HN -0.328 7.991 8.310 0.034 0.012 0.482 20 M N 0.064 119.611 119.600 -0.088 0.000 2.288 20 M HA -0.057 4.339 4.480 -0.139 0.000 0.266 20 M C 0.131 176.156 176.300 -0.458 0.000 1.072 20 M CA -0.225 54.943 55.300 -0.219 0.000 1.132 20 M CB 1.096 33.607 32.600 -0.148 0.000 1.386 20 M HN -0.444 7.838 8.290 -0.013 0.000 0.432 21 G N -3.179 105.338 108.800 -0.472 0.000 2.468 21 G HA2 -0.262 3.554 3.960 -0.240 0.000 0.143 21 G HA3 -0.262 3.443 3.960 -0.425 0.000 0.143 21 G C -1.115 173.443 174.900 -0.571 0.000 1.065 21 G CA -0.395 44.439 45.100 -0.442 0.000 0.776 21 G HN -0.526 7.581 8.290 -0.305 0.000 0.486 22 F N -1.368 118.574 119.950 -0.013 0.000 2.594 22 F HA 0.446 4.951 4.527 -0.037 0.000 0.335 22 F C -1.284 174.488 175.800 -0.046 0.000 1.058 22 F CA -1.957 56.028 58.000 -0.024 0.000 0.981 22 F CB 3.529 42.533 39.000 0.006 0.000 1.289 22 F HN 0.012 8.144 8.300 -0.122 0.095 0.490 23 S N -0.911 114.873 115.700 0.140 0.000 3.576 23 S HA 0.127 4.587 4.470 -0.017 0.000 0.321 23 S C -2.090 172.400 174.600 -0.184 0.000 1.174 23 S CA -0.516 57.672 58.200 -0.020 0.000 1.102 23 S CB 2.793 65.973 63.200 -0.033 0.000 1.467 23 S HN -0.187 8.237 8.310 0.191 0.000 0.701 24 D N 2.498 122.737 120.400 -0.268 0.000 2.313 24 D HA 0.091 4.176 4.640 -0.925 0.000 0.239 24 D C -0.414 175.652 176.300 -0.390 0.000 1.142 24 D CA 0.012 53.686 54.000 -0.543 0.000 0.847 24 D CB -0.158 40.382 40.800 -0.433 0.000 1.082 24 D HN 0.233 8.497 8.370 -0.177 0.000 0.480 25 E N 5.019 124.976 120.200 -0.406 0.000 2.424 25 E HA -0.035 4.368 4.350 0.088 0.000 0.237 25 E C 0.271 177.048 176.600 0.294 0.000 1.381 25 E CA -0.507 55.994 56.400 0.169 0.000 1.587 25 E CB -1.749 28.302 29.700 0.585 0.000 1.398 25 E HN 0.636 8.437 8.360 -0.931 0.000 0.439 26 G N -2.129 106.670 108.800 -0.002 0.000 2.935 26 G HA2 -0.158 3.856 3.960 0.090 0.000 0.213 26 G HA3 -0.158 3.998 3.960 0.326 0.000 0.213 26 G C -0.251 174.652 174.900 0.005 0.000 0.984 26 G CA -0.067 45.101 45.100 0.114 0.000 0.790 26 G HN -0.419 7.649 8.290 -0.172 0.119 0.538 27 G N -0.420 108.245 108.800 -0.226 0.000 2.168 27 G HA2 -0.238 3.761 3.960 -0.213 0.000 0.197 27 G HA3 -0.238 3.686 3.960 -0.060 0.000 0.197 27 G C 0.026 174.851 174.900 -0.125 0.000 0.997 27 G CA -0.390 44.609 45.100 -0.168 0.000 0.658 27 G HN -0.131 7.861 8.290 -0.496 0.000 0.513 28 W N -3.044 118.263 121.300 0.010 0.000 3.003 28 W HA -0.005 4.658 4.660 0.004 0.000 0.257 28 W C -0.533 175.992 176.519 0.011 0.000 1.308 28 W CA -0.580 56.769 57.345 0.006 0.000 1.529 28 W CB -0.553 28.909 29.460 0.002 0.000 1.115 28 W HN -0.178 7.568 8.180 -0.645 0.048 0.659 29 L N 2.884 123.730 121.223 -0.628 0.000 1.997 29 L HA -0.450 3.490 4.340 -0.665 0.000 0.216 29 L C 1.050 177.907 176.870 -0.022 0.000 1.074 29 L CA 4.030 58.553 54.840 -0.527 0.000 0.763 29 L CB -0.386 41.305 42.059 -0.613 0.000 0.890 29 L HN -0.141 7.381 8.230 -1.104 0.045 0.434 30 T N -4.669 109.867 114.554 -0.030 0.000 2.737 30 T HA -0.392 3.997 4.350 0.065 0.000 0.265 30 T C 1.968 176.710 174.700 0.069 0.000 1.038 30 T CA 3.773 65.896 62.100 0.039 0.000 1.144 30 T CB -0.370 68.510 68.868 0.019 0.000 0.866 30 T HN 0.173 8.354 8.240 -0.099 0.000 0.434 31 R N 1.648 122.203 120.500 0.091 0.000 2.094 31 R HA -0.369 4.001 4.340 0.050 0.000 0.239 31 R C 2.468 178.835 176.300 0.112 0.000 1.137 31 R CA 3.030 59.187 56.100 0.096 0.000 0.943 31 R CB -0.801 29.574 30.300 0.126 0.000 0.850 31 R HN -0.272 8.047 8.270 0.082 0.000 0.433 32 L N 0.292 121.654 121.223 0.233 0.000 1.970 32 L HA -0.287 4.119 4.340 0.110 0.000 0.212 32 L C 2.010 178.952 176.870 0.119 0.000 1.071 32 L CA 2.866 57.831 54.840 0.209 0.000 0.751 32 L CB -0.753 41.577 42.059 0.452 0.000 0.889 32 L HN 0.508 8.831 8.230 0.360 0.124 0.432 33 L N -2.770 118.541 121.223 0.146 0.000 1.943 33 L HA -0.500 3.904 4.340 0.107 0.000 0.215 33 L C 2.960 179.754 176.870 -0.126 0.000 1.074 33 L CA 3.108 57.996 54.840 0.081 0.000 0.759 33 L CB -0.494 41.668 42.059 0.170 0.000 0.888 33 L HN -0.125 8.233 8.230 0.213 0.000 0.433 34 Q N -2.747 116.928 119.800 -0.208 0.000 2.152 34 Q HA -0.315 3.415 4.340 -1.017 0.000 0.206 34 Q C 2.982 178.802 176.000 -0.300 0.000 0.985 34 Q CA 3.156 58.688 55.803 -0.452 0.000 0.863 34 Q CB -0.358 28.234 28.738 -0.244 0.000 0.904 34 Q HN 0.186 8.412 8.270 -0.074 0.000 0.422 35 T N -4.229 110.240 114.554 -0.142 0.000 3.072 35 T HA -0.150 4.142 4.350 -0.097 0.000 0.266 35 T C 0.728 175.376 174.700 -0.088 0.000 1.127 35 T CA 2.348 64.392 62.100 -0.093 0.000 1.107 35 T CB -0.096 68.746 68.868 -0.044 0.000 0.910 35 T HN -0.509 7.664 8.240 -0.092 0.012 0.513 36 K N 1.437 121.779 120.400 -0.098 0.000 2.896 36 K HA 0.329 4.618 4.320 -0.052 0.000 0.210 36 K C -1.404 175.157 176.600 -0.065 0.000 1.116 36 K CA -1.090 55.160 56.287 -0.061 0.000 1.050 36 K CB 0.225 32.708 32.500 -0.029 0.000 0.812 36 K HN -0.606 7.392 8.250 -0.121 0.179 0.462 37 N N -3.381 115.239 118.700 -0.134 0.000 2.707 37 N HA -0.464 4.128 4.740 -0.245 0.000 0.253 37 N C -1.061 174.468 175.510 0.032 0.000 0.998 37 N CA 0.847 53.834 53.050 -0.104 0.000 0.751 37 N CB -1.987 36.511 38.487 0.017 0.000 0.920 37 N HN -0.480 7.726 8.380 -0.170 0.071 0.539 38 Y N -7.248 113.074 120.300 0.036 0.000 2.947 38 Y HA -0.498 4.073 4.550 0.054 0.011 0.124 38 Y C -2.188 173.741 175.900 0.048 0.000 1.908 38 Y CA 0.965 59.092 58.100 0.045 0.000 0.975 38 Y CB -2.411 36.072 38.460 0.038 0.000 1.591 38 Y HN 0.358 8.291 8.280 -0.437 0.085 0.340 39 D N -0.073 120.409 120.400 0.138 0.000 2.344 39 D HA 0.397 5.102 4.640 0.108 0.000 0.239 39 D C -0.008 176.367 176.300 0.124 0.000 1.064 39 D CA -2.271 51.792 54.000 0.105 0.000 0.829 39 D CB 2.234 43.063 40.800 0.048 0.000 1.129 39 D HN -0.558 7.871 8.370 0.097 0.000 0.506 40 I N 1.373 122.020 120.570 0.128 0.000 3.578 40 I HA 0.194 4.461 4.170 0.161 0.000 0.295 40 I C 0.486 176.702 176.117 0.165 0.000 1.280 40 I CA -0.299 61.090 61.300 0.148 0.000 1.347 40 I CB -0.843 37.242 38.000 0.142 0.000 1.051 40 I HN 0.473 8.753 8.210 0.116 0.000 0.460 41 G N 1.426 110.285 108.800 0.099 0.000 2.418 41 G HA2 -0.286 3.731 3.960 0.095 0.000 0.217 41 G HA3 -0.286 3.618 3.960 -0.093 0.000 0.217 41 G C 0.030 174.877 174.900 -0.088 0.000 1.158 41 G CA 2.008 47.099 45.100 -0.015 0.000 0.771 41 G HN -0.266 8.305 8.290 0.076 -0.236 0.545 42 A N -0.451 122.347 122.820 -0.035 0.000 2.147 42 A HA -0.074 4.183 4.320 -0.105 0.000 0.211 42 A C 0.615 178.180 177.584 -0.031 0.000 1.160 42 A CA 1.229 53.227 52.037 -0.066 0.000 0.781 42 A CB 0.078 19.027 19.000 -0.085 0.000 0.842 42 A HN -0.169 8.256 8.150 -0.003 -0.277 0.475 43 A N 0.207 123.084 122.820 0.094 0.000 1.854 43 A HA -0.196 4.305 4.320 0.301 0.000 0.214 43 A C 1.445 179.154 177.584 0.209 0.000 1.192 43 A CA 2.544 54.727 52.037 0.243 0.000 0.611 43 A CB -0.406 18.773 19.000 0.298 0.000 0.832 43 A HN -0.608 7.475 8.150 0.105 0.130 0.442 44 L N -2.308 119.016 121.223 0.167 0.000 2.191 44 L HA -0.341 3.971 4.340 -0.047 0.000 0.212 44 L C 1.390 178.358 176.870 0.163 0.000 1.103 44 L CA 3.183 58.098 54.840 0.125 0.000 0.769 44 L CB -0.733 41.418 42.059 0.153 0.000 0.908 44 L HN 0.014 8.239 8.230 0.191 0.119 0.438 45 D N -3.631 116.878 120.400 0.180 0.000 2.133 45 D HA -0.273 4.750 4.640 0.201 -0.262 0.195 45 D C 1.822 178.125 176.300 0.005 0.000 0.997 45 D CA 3.217 57.278 54.000 0.102 0.000 0.840 45 D CB 0.057 40.852 40.800 -0.009 0.000 0.947 45 D HN -0.194 8.168 8.370 0.182 0.117 0.452 46 T N -3.153 111.356 114.554 -0.075 0.000 3.037 46 T HA -0.007 4.302 4.350 -0.068 0.000 0.252 46 T C 1.840 176.607 174.700 0.110 0.000 1.073 46 T CA 1.648 63.701 62.100 -0.078 0.000 1.091 46 T CB 0.317 68.936 68.868 -0.414 0.000 0.935 46 T HN -0.666 7.506 8.240 -0.106 0.004 0.488 47 I N -2.229 118.421 120.570 0.134 0.000 3.425 47 I HA 0.026 4.301 4.170 0.174 0.000 0.298 47 I C -0.964 174.993 176.117 -0.267 0.000 1.278 47 I CA -0.036 61.275 61.300 0.019 0.000 1.475 47 I CB -2.157 35.789 38.000 -0.090 0.000 1.283 47 I HN -0.565 7.637 8.210 0.125 0.083 0.540 48 Q N -4.594 115.109 119.800 -0.162 0.000 2.459 48 Q HA -0.306 3.973 4.340 -0.101 0.000 0.244 48 Q C -1.247 174.513 176.000 -0.401 0.000 0.737 48 Q CA 1.506 57.166 55.803 -0.238 0.000 1.243 48 Q CB -2.048 26.572 28.738 -0.197 0.000 1.302 48 Q HN -0.099 8.032 8.270 -0.045 0.112 0.740 49 Y N -1.700 118.566 120.300 -0.057 0.000 2.748 49 Y HA 0.223 4.756 4.550 -0.028 0.000 0.359 49 Y C -0.856 175.041 175.900 -0.005 0.000 1.030 49 Y CA -2.438 55.629 58.100 -0.055 0.000 1.169 49 Y CB -0.512 37.857 38.460 -0.152 0.000 1.127 49 Y HN -0.570 7.617 8.280 -0.088 0.040 0.644 50 S N 1.491 117.269 115.700 0.130 0.000 2.851 50 S HA -0.121 4.694 4.470 0.073 -0.301 0.227 50 S C -0.531 174.128 174.600 0.098 0.000 0.958 50 S CA 0.748 58.999 58.200 0.086 0.000 0.990 50 S CB -0.203 63.023 63.200 0.044 0.000 0.790 50 S HN 0.239 8.613 8.310 0.105 0.000 0.509 51 K N -0.559 119.926 120.400 0.142 0.000 2.592 51 K HA 0.047 4.438 4.320 0.119 0.000 0.265 51 K C -2.009 174.663 176.600 0.120 0.000 1.006 51 K CA -0.239 56.121 56.287 0.120 0.000 0.907 51 K CB 1.442 33.986 32.500 0.073 0.000 1.309 51 K HN -0.589 7.627 8.250 0.183 0.143 0.452 52 H N 0.000 119.059 119.070 -0.019 0.000 2.539 52 H HA 0.000 4.499 4.556 -0.095 0.000 0.296 52 H CA 0.000 56.014 56.048 -0.056 0.000 1.023 52 H CB 0.000 29.732 29.762 -0.049 0.000 1.292 52 H HN 0.000 8.435 8.280 0.258 0.000 0.496