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 1azk_1_A DATA FIRST_RESID 1 DATA SEQUENCE TQSHYGQcGG IGYSGPTVcA SGTTcQVLNP YASQcL 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 T HA 0.000 4.366 4.350 0.026 0.000 0.228 1 T C 0.000 174.718 174.700 0.030 0.000 1.109 1 T CA 0.000 62.114 62.100 0.024 0.000 1.349 1 T CB 0.000 68.879 68.868 0.017 0.000 0.612 2 Q N 7.328 127.151 119.800 0.038 0.000 3.151 2 Q HA 0.027 4.396 4.340 0.049 0.000 0.277 2 Q C -0.490 175.534 176.000 0.041 0.000 1.343 2 Q CA -1.969 53.861 55.803 0.046 0.000 0.925 2 Q CB -1.760 27.011 28.738 0.056 0.000 1.771 2 Q HN 0.726 8.927 8.270 0.040 0.094 0.514 3 S N 0.921 116.642 115.700 0.036 0.000 2.351 3 S HA -0.275 4.288 4.470 0.023 -0.079 0.220 3 S C -0.336 174.296 174.600 0.054 0.000 1.035 3 S CA 4.013 62.230 58.200 0.029 0.000 1.031 3 S CB 0.534 63.738 63.200 0.008 0.000 0.928 3 S HN -0.270 7.987 8.310 0.033 0.072 0.433 4 H N -0.775 118.222 119.070 -0.123 0.000 2.524 4 H HA 0.220 4.767 4.556 -0.277 -0.158 0.353 4 H C -0.660 174.530 175.328 -0.231 0.000 1.136 4 H CA -0.554 55.321 56.048 -0.288 0.000 1.193 4 H CB 2.407 31.902 29.762 -0.446 0.000 1.558 4 H HN -0.437 7.892 8.280 0.082 0.000 0.515 5 Y N -0.427 119.677 120.300 -0.327 0.000 3.477 5 Y HA -0.392 3.988 4.550 -0.284 0.000 0.216 5 Y C -1.416 174.413 175.900 -0.118 0.000 1.296 5 Y CA 1.027 58.981 58.100 -0.243 0.000 1.535 5 Y CB -3.134 35.198 38.460 -0.213 0.000 1.482 5 Y HN 0.436 8.183 8.280 -0.888 0.000 0.597 6 G N -1.812 106.985 108.800 -0.004 0.000 2.428 6 G HA2 0.073 4.040 3.960 0.011 0.000 0.320 6 G HA3 0.073 4.035 3.960 0.004 0.000 0.320 6 G C -1.967 172.889 174.900 -0.072 0.000 1.098 6 G CA -1.072 44.022 45.100 -0.009 0.000 0.984 6 G HN -0.752 7.506 8.290 -0.052 0.000 0.444 7 Q N 5.489 125.198 119.800 -0.151 0.000 2.262 7 Q HA -0.228 3.943 4.340 -0.281 0.000 0.298 7 Q C -0.693 174.975 176.000 -0.553 0.000 1.083 7 Q CA 1.072 56.642 55.803 -0.388 0.000 0.962 7 Q CB 0.411 28.828 28.738 -0.536 0.000 1.104 7 Q HN 0.547 8.757 8.270 -0.100 0.000 0.376 8 c N 3.328 121.695 118.600 -0.388 0.000 3.336 8 c HA 0.295 4.857 4.570 -0.013 0.000 0.291 8 c C -0.456 173.591 174.090 -0.070 0.000 1.363 8 c CA -1.870 54.363 56.329 -0.160 0.000 1.737 8 c CB 0.245 42.744 42.510 -0.019 0.000 2.274 8 c HN 0.497 8.468 8.230 -0.272 0.095 0.663 9 G N -1.560 107.124 108.800 -0.193 0.000 1.895 9 G HA2 0.017 4.085 3.960 0.180 0.000 0.302 9 G HA3 0.017 3.996 3.960 0.032 0.000 0.302 9 G C -2.322 172.571 174.900 -0.013 0.000 1.691 9 G CA 0.515 45.624 45.100 0.014 0.000 0.929 9 G HN -0.803 7.256 8.290 -0.384 0.000 0.629 10 G N 2.146 110.979 108.800 0.056 0.000 2.351 10 G HA2 0.037 4.002 3.960 0.008 0.000 0.279 10 G HA3 0.037 4.093 3.960 -0.016 -0.106 0.279 10 G C -1.550 173.389 174.900 0.066 0.000 1.297 10 G CA -0.064 45.051 45.100 0.025 0.000 0.886 10 G HN -0.369 8.017 8.290 0.159 0.000 0.493 11 I N 0.346 120.898 120.570 -0.030 0.000 2.919 11 I HA -0.535 3.634 4.170 -0.001 0.000 0.299 11 I C 1.336 177.562 176.117 0.183 0.000 1.221 11 I CA 2.883 64.181 61.300 -0.003 0.000 1.424 11 I CB -0.716 37.139 38.000 -0.243 0.000 1.358 11 I HN -0.315 7.802 8.210 -0.155 0.000 0.551 12 G N 5.615 114.505 108.800 0.151 0.000 2.234 12 G HA2 -0.330 3.699 3.960 0.114 0.000 0.260 12 G HA3 -0.330 3.746 3.960 0.192 0.000 0.260 12 G C -1.201 173.816 174.900 0.194 0.000 0.987 12 G CA 0.027 45.226 45.100 0.165 0.000 0.625 12 G HN 0.341 8.689 8.290 0.097 0.000 0.532 13 Y N 0.617 120.952 120.300 0.058 0.000 2.334 13 Y HA -0.024 4.552 4.550 0.043 0.000 0.325 13 Y C -1.045 174.872 175.900 0.028 0.000 1.308 13 Y CA 0.346 58.473 58.100 0.044 0.000 1.389 13 Y CB 1.660 40.150 38.460 0.051 0.000 1.328 13 Y HN -0.535 7.842 8.280 0.297 0.081 0.532 14 S N 1.603 117.027 115.700 -0.460 0.000 3.669 14 S HA 0.130 4.546 4.470 -0.089 0.000 0.171 14 S C -0.310 174.092 174.600 -0.330 0.000 0.855 14 S CA -0.119 57.908 58.200 -0.289 0.000 1.037 14 S CB 1.826 64.889 63.200 -0.228 0.000 1.477 14 S HN 0.219 7.733 8.310 -1.327 0.000 0.854 15 G N 0.232 108.773 108.800 -0.433 0.000 5.482 15 G HA2 0.269 4.215 3.960 -0.025 0.000 0.208 15 G HA3 0.269 4.189 3.960 -0.067 0.000 0.208 15 G C -1.780 173.025 174.900 -0.159 0.000 0.756 15 G CA 0.452 45.431 45.100 -0.201 0.000 0.682 15 G HN -0.069 7.955 8.290 -0.444 0.000 0.405 16 P HA 0.136 4.525 4.420 -0.051 0.000 0.228 16 P C -0.566 176.790 177.300 0.093 0.000 1.748 16 P CA -0.777 62.276 63.100 -0.078 0.000 0.909 16 P CB -1.522 30.109 31.700 -0.114 0.000 1.882 17 T N 0.219 114.857 114.554 0.140 0.000 4.475 17 T HA 0.000 4.498 4.350 0.246 0.000 0.254 17 T C 0.427 175.185 174.700 0.097 0.000 1.160 17 T CA -0.631 61.574 62.100 0.176 0.000 1.091 17 T CB -0.917 68.051 68.868 0.166 0.000 1.377 17 T HN 0.010 8.220 8.240 0.094 0.086 1.057 18 V N 6.698 126.662 119.914 0.085 0.000 2.670 18 V HA -0.062 4.085 4.120 0.044 0.000 0.344 18 V C -1.500 174.624 176.094 0.049 0.000 1.648 18 V CA -0.523 61.810 62.300 0.055 0.000 1.673 18 V CB -3.442 28.408 31.823 0.045 0.000 1.382 18 V HN 0.386 8.573 8.190 0.103 0.066 0.503 19 c N 2.071 120.700 118.600 0.049 0.000 2.325 19 c HA 0.604 5.229 4.570 0.037 -0.033 0.370 19 c C -1.191 172.914 174.090 0.026 0.000 1.217 19 c CA -2.280 54.072 56.329 0.038 0.000 2.254 19 c CB 1.447 43.982 42.510 0.041 0.000 2.282 19 c HN 0.135 8.304 8.230 0.054 0.093 0.564 20 A N 2.477 125.308 122.820 0.019 0.000 2.311 20 A HA 0.421 4.748 4.320 0.011 0.000 0.334 20 A C -1.170 176.418 177.584 0.007 0.000 1.139 20 A CA -1.248 50.795 52.037 0.010 0.000 0.830 20 A CB 1.424 20.425 19.000 0.002 0.000 1.234 20 A HN 0.415 8.577 8.150 0.020 0.000 0.483 21 S N 1.277 116.979 115.700 0.003 0.000 2.633 21 S HA 0.003 4.602 4.470 0.003 -0.128 0.257 21 S C 2.064 176.658 174.600 -0.010 0.000 1.265 21 S CA -0.300 57.900 58.200 -0.000 0.000 0.980 21 S CB 0.597 63.797 63.200 0.000 0.000 1.017 21 S HN -0.077 8.234 8.310 0.003 0.000 0.577 22 G N 1.366 110.158 108.800 -0.013 0.000 3.444 22 G HA2 -0.276 3.670 3.960 -0.022 0.000 0.222 22 G HA3 -0.276 3.664 3.960 -0.033 0.000 0.222 22 G C -0.491 174.393 174.900 -0.028 0.000 1.358 22 G CA 0.812 45.897 45.100 -0.025 0.000 0.880 22 G HN 0.511 8.797 8.290 -0.008 0.000 0.555 23 T N 0.994 115.533 114.554 -0.025 0.000 2.732 23 T HA 0.062 4.477 4.350 0.003 -0.063 0.287 23 T C -0.189 174.518 174.700 0.012 0.000 0.993 23 T CA -0.454 61.648 62.100 0.003 0.000 0.966 23 T CB 1.520 70.411 68.868 0.038 0.000 1.047 23 T HN -0.573 7.575 8.240 -0.023 0.079 0.527 24 T N -2.127 112.440 114.554 0.021 0.000 2.101 24 T HA 0.379 4.736 4.350 0.011 0.000 0.186 24 T C -0.046 174.661 174.700 0.011 0.000 0.743 24 T CA -1.214 60.895 62.100 0.014 0.000 1.232 24 T CB 1.720 70.597 68.868 0.014 0.000 2.686 24 T HN 0.576 8.728 8.240 0.034 0.109 0.449 25 c N 2.012 120.616 118.600 0.007 0.000 2.253 25 c HA 0.106 4.723 4.570 -0.009 -0.053 0.309 25 c C -1.842 172.247 174.090 -0.001 0.000 0.756 25 c CA -0.294 56.035 56.329 0.000 0.000 0.694 25 c CB -0.477 42.038 42.510 0.009 0.000 1.457 25 c HN 0.352 8.586 8.230 0.008 0.000 0.754 26 Q N 0.154 119.953 119.800 -0.003 0.000 2.433 26 Q HA 0.598 4.939 4.340 0.002 0.000 0.279 26 Q C -0.807 175.193 176.000 -0.000 0.000 1.105 26 Q CA -1.974 53.830 55.803 0.001 0.000 0.815 26 Q CB 3.548 32.291 28.738 0.008 0.000 1.403 26 Q HN 0.693 8.872 8.270 -0.004 0.088 0.435 27 V N -0.096 119.819 119.914 0.001 0.000 2.617 27 V HA -0.236 3.882 4.120 -0.004 0.000 0.304 27 V C -0.843 175.255 176.094 0.006 0.000 1.040 27 V CA 1.501 63.801 62.300 0.001 0.000 1.149 27 V CB -0.983 30.840 31.823 0.000 0.000 0.914 27 V HN 0.325 8.516 8.190 0.002 0.000 0.487 28 L N 4.268 125.496 121.223 0.008 0.000 2.959 28 L HA 0.501 4.848 4.340 0.012 0.000 0.222 28 L C -0.590 176.291 176.870 0.018 0.000 1.653 28 L CA -0.670 54.178 54.840 0.014 0.000 2.504 28 L CB 0.310 42.379 42.059 0.017 0.000 2.343 28 L HN 0.077 8.309 8.230 0.004 0.000 0.729 29 N N -2.123 116.601 118.700 0.040 0.000 2.381 29 N HA 0.106 4.869 4.740 0.038 0.000 0.241 29 N C -0.456 175.071 175.510 0.028 0.000 1.279 29 N CA -1.134 51.955 53.050 0.065 0.000 0.896 29 N CB -0.575 38.004 38.487 0.153 0.000 1.118 29 N HN -0.169 8.236 8.380 0.043 0.000 0.438 30 P HA -0.196 4.152 4.420 -0.120 0.000 0.221 30 P C 0.611 177.740 177.300 -0.285 0.000 1.141 30 P CA 1.982 64.968 63.100 -0.191 0.000 0.794 30 P CB -0.072 31.465 31.700 -0.271 0.000 0.764 31 Y N -4.428 115.856 120.300 -0.027 0.000 2.373 31 Y HA -0.169 4.458 4.550 -0.017 -0.088 0.293 31 Y C -0.482 175.372 175.900 -0.076 0.000 1.129 31 Y CA 1.455 59.533 58.100 -0.037 0.000 1.226 31 Y CB 0.153 38.588 38.460 -0.041 0.000 1.000 31 Y HN -0.435 7.796 8.280 0.026 0.064 0.549 32 A N -4.321 118.524 122.820 0.043 0.000 2.547 32 A HA 0.267 4.628 4.320 -0.091 -0.095 0.279 32 A C -2.239 175.329 177.584 -0.026 0.000 1.088 32 A CA -0.542 51.480 52.037 -0.025 0.000 0.796 32 A CB 2.022 21.010 19.000 -0.020 0.000 1.308 32 A HN 0.051 8.080 8.150 0.049 0.150 0.415 33 S N 4.493 120.171 115.700 -0.037 0.000 2.465 33 S HA -0.061 4.462 4.470 -0.019 -0.064 0.280 33 S C -1.222 173.345 174.600 -0.055 0.000 1.232 33 S CA 0.986 59.167 58.200 -0.031 0.000 1.066 33 S CB 0.191 63.382 63.200 -0.016 0.000 0.929 33 S HN 0.312 8.488 8.310 -0.047 0.106 0.494 34 Q N 6.638 126.414 119.800 -0.041 0.000 2.421 34 Q HA 0.493 4.899 4.340 -0.080 -0.115 0.280 34 Q C -0.193 175.788 176.000 -0.032 0.000 1.085 34 Q CA -1.413 54.358 55.803 -0.053 0.000 0.807 34 Q CB 4.082 32.791 28.738 -0.049 0.000 1.405 34 Q HN 0.580 8.738 8.270 -0.023 0.098 0.419 35 c N 5.608 124.188 118.600 -0.034 0.000 3.060 35 c HA -0.106 4.483 4.570 -0.001 -0.019 0.409 35 c C -0.004 174.044 174.090 -0.069 0.000 1.128 35 c CA 1.771 58.088 56.329 -0.021 0.000 1.170 35 c CB -3.547 38.961 42.510 -0.003 0.000 1.762 35 c HN 0.725 8.830 8.230 -0.041 0.100 0.586 36 L N 0.000 121.194 121.223 -0.048 0.000 2.949 36 L HA 0.000 4.169 4.340 -0.285 0.000 0.249 36 L CA 0.000 54.824 54.840 -0.026 0.000 0.813 36 L CB 0.000 42.069 42.059 0.016 0.000 0.961 36 L HN 0.000 8.180 8.230 -0.014 0.042 0.502