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 2j94_1_B DATA FIRST_RESID -2 DATA SEQUENCE RKLcSLDNGD cDQFcHEEQN SVVcScARGY TLADNGKAcI PTGPYPCGKQ DATA SEQUENCE TL 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 -2 R HA 0.000 nan 4.340 nan 0.000 0.208 -2 R C 0.000 176.299 176.300 -0.001 0.000 0.893 -2 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 -2 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 -1 K N 1.493 121.893 120.400 -0.000 0.000 2.280 -1 K HA 0.988 5.308 4.320 -0.000 0.000 0.234 -1 K C 1.236 177.837 176.600 0.001 0.000 1.028 -1 K CA 0.064 56.352 56.287 0.001 0.000 0.882 -1 K CB 0.405 32.907 32.500 0.003 0.000 1.194 -1 K HN 1.499 nan 8.250 nan 0.000 0.458 0 L N -1.280 119.945 121.223 0.004 0.000 5.840 0 L HA -0.444 3.896 4.340 -0.000 0.000 0.053 0 L C 2.185 179.056 176.870 0.002 0.000 2.327 0 L CA 1.611 56.455 54.840 0.006 0.000 1.715 0 L CB -1.819 40.246 42.059 0.010 0.000 2.706 0 L HN 0.897 nan 8.230 nan 0.000 0.957 1 c N -0.491 118.109 118.600 0.001 0.000 2.409 1 c HA -0.105 4.465 4.570 -0.000 0.000 0.284 1 c C 2.735 176.818 174.090 -0.012 0.000 1.354 1 c CA 1.221 57.545 56.329 -0.009 0.000 1.787 1 c CB -1.036 41.461 42.510 -0.021 0.000 1.900 1 c HN 0.607 nan 8.230 nan 0.000 0.520 2 S N -0.200 115.495 115.700 -0.008 0.000 2.527 2 S HA 0.075 4.545 4.470 -0.000 0.000 0.222 2 S C 0.475 175.071 174.600 -0.007 0.000 0.985 2 S CA 0.228 58.423 58.200 -0.008 0.000 0.921 2 S CB -0.138 63.058 63.200 -0.006 0.000 0.772 2 S HN 0.481 nan 8.310 nan 0.000 0.529 3 L N 2.889 124.108 121.223 -0.005 0.000 2.288 3 L HA 0.355 4.695 4.340 -0.000 0.000 0.283 3 L C -0.248 176.618 176.870 -0.006 0.000 1.072 3 L CA -0.005 54.833 54.840 -0.005 0.000 0.862 3 L CB -0.494 41.564 42.059 -0.003 0.000 1.245 3 L HN 0.012 nan 8.230 nan 0.000 0.432 4 D N 3.421 123.816 120.400 -0.008 0.000 2.701 4 D HA -0.303 4.337 4.640 -0.000 0.000 0.235 4 D C 0.688 176.981 176.300 -0.012 0.000 1.155 4 D CA 1.369 55.363 54.000 -0.010 0.000 0.649 4 D CB -1.000 39.794 40.800 -0.009 0.000 1.050 4 D HN 0.913 nan 8.370 nan 0.000 0.425 5 N N -0.932 117.760 118.700 -0.013 0.000 2.725 5 N HA -0.209 4.531 4.740 -0.000 0.000 0.249 5 N C 0.887 176.390 175.510 -0.013 0.000 1.103 5 N CA 2.256 55.297 53.050 -0.016 0.000 0.707 5 N CB -1.255 37.219 38.487 -0.021 0.000 1.043 5 N HN 1.139 nan 8.380 nan 0.000 0.553 6 G N 0.007 108.803 108.800 -0.007 0.000 2.258 6 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.274 6 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.274 6 G C 0.450 175.349 174.900 -0.002 0.000 1.021 6 G CA 1.033 46.132 45.100 -0.001 0.000 0.798 6 G HN 0.954 nan 8.290 nan 0.000 0.507 7 D N -2.910 117.485 120.400 -0.008 0.000 3.077 7 D HA -0.210 4.430 4.640 -0.000 0.000 0.217 7 D C 0.891 177.182 176.300 -0.016 0.000 1.162 7 D CA 1.366 55.359 54.000 -0.011 0.000 0.943 7 D CB -1.658 39.138 40.800 -0.006 0.000 1.122 7 D HN 0.845 nan 8.370 nan 0.000 0.413 8 c N 0.215 118.804 118.600 -0.019 0.000 2.536 8 c HA 0.219 4.789 4.570 -0.000 0.000 0.396 8 c C 1.897 175.952 174.090 -0.059 0.000 1.279 8 c CA -0.810 55.500 56.329 -0.031 0.000 2.148 8 c CB 0.995 43.492 42.510 -0.021 0.000 2.584 8 c HN 0.226 nan 8.230 nan 0.000 0.579 9 D N 0.011 120.360 120.400 -0.085 0.000 2.117 9 D HA -0.056 4.584 4.640 -0.000 0.000 0.198 9 D C 1.571 177.760 176.300 -0.185 0.000 0.982 9 D CA 1.569 55.495 54.000 -0.123 0.000 0.828 9 D CB 0.287 41.000 40.800 -0.144 0.000 0.967 9 D HN 0.716 nan 8.370 nan 0.000 0.464 10 Q N -1.410 118.242 119.800 -0.246 0.000 3.016 10 Q HA 0.249 4.589 4.340 -0.000 0.000 0.209 10 Q C -0.372 175.501 176.000 -0.213 0.000 1.139 10 Q CA -0.714 54.860 55.803 -0.381 0.000 0.342 10 Q CB 0.206 28.473 28.738 -0.785 0.000 5.522 10 Q HN -0.021 nan 8.270 nan 0.000 0.305 11 F N 0.909 120.823 119.950 -0.060 0.000 2.471 11 F HA 0.276 4.803 4.527 0.000 0.000 0.353 11 F C 0.235 175.985 175.800 -0.084 0.000 1.113 11 F CA -1.158 56.795 58.000 -0.077 0.000 1.262 11 F CB 0.377 39.388 39.000 0.019 0.000 1.146 11 F HN 0.220 nan 8.300 nan 0.000 0.578 12 c N 3.099 121.682 118.600 -0.028 0.000 2.547 12 c HA 0.757 5.327 4.570 -0.000 0.000 0.313 12 c C -1.020 172.865 174.090 -0.341 0.000 1.191 12 c CA -0.435 55.853 56.329 -0.069 0.000 1.474 12 c CB 0.118 42.603 42.510 -0.041 0.000 2.081 12 c HN 0.886 nan 8.230 nan 0.000 0.476 13 H N 1.777 120.877 119.070 0.050 0.000 2.806 13 H HA 0.446 5.002 4.556 -0.000 0.000 0.367 13 H C -0.977 174.363 175.328 0.021 0.000 1.136 13 H CA -0.438 55.627 56.048 0.029 0.000 1.178 13 H CB 1.245 31.023 29.762 0.026 0.000 1.718 13 H HN 0.605 nan 8.280 nan 0.000 0.540 14 E N 1.830 122.102 120.200 0.120 0.000 2.174 14 E HA 0.236 4.586 4.350 -0.000 0.000 0.282 14 E C -0.571 176.072 176.600 0.071 0.000 0.992 14 E CA -0.539 55.905 56.400 0.072 0.000 0.803 14 E CB 1.813 31.538 29.700 0.040 0.000 1.090 14 E HN 0.513 nan 8.360 nan 0.000 0.396 15 E N 3.772 124.005 120.200 0.054 0.000 2.260 15 E HA 0.052 4.402 4.350 -0.000 0.000 0.266 15 E C -0.871 175.743 176.600 0.024 0.000 0.887 15 E CA -0.443 55.979 56.400 0.037 0.000 0.777 15 E CB 0.769 30.488 29.700 0.032 0.000 1.205 15 E HN 0.495 nan 8.360 nan 0.000 0.414 16 Q N 3.107 122.918 119.800 0.018 0.000 2.453 16 Q HA -0.313 4.027 4.340 -0.000 0.000 0.294 16 Q C -0.097 175.912 176.000 0.014 0.000 1.295 16 Q CA 0.929 56.740 55.803 0.013 0.000 0.853 16 Q CB -1.664 27.080 28.738 0.010 0.000 1.193 16 Q HN 0.933 nan 8.270 nan 0.000 0.461 17 N N -1.347 117.362 118.700 0.016 0.000 2.800 17 N HA -0.214 4.526 4.740 -0.000 0.000 0.250 17 N C -0.918 174.602 175.510 0.016 0.000 1.078 17 N CA 1.273 54.332 53.050 0.014 0.000 0.804 17 N CB -0.432 38.061 38.487 0.011 0.000 1.135 17 N HN 0.705 nan 8.380 nan 0.000 0.565 18 S N -2.262 113.450 115.700 0.021 0.000 2.599 18 S HA 0.721 5.191 4.470 -0.000 0.000 0.287 18 S C -0.107 174.513 174.600 0.033 0.000 1.105 18 S CA -0.750 57.463 58.200 0.022 0.000 0.899 18 S CB 2.205 65.417 63.200 0.019 0.000 1.100 18 S HN 0.088 nan 8.310 nan 0.000 0.482 19 V N 1.893 121.826 119.914 0.032 0.000 2.637 19 V HA 0.380 4.500 4.120 -0.000 0.000 0.296 19 V C -0.411 175.717 176.094 0.056 0.000 1.046 19 V CA -0.145 62.181 62.300 0.043 0.000 1.066 19 V CB 1.090 32.931 31.823 0.030 0.000 0.968 19 V HN 0.764 nan 8.190 nan 0.000 0.483 20 V N 4.508 124.476 119.914 0.090 0.000 2.525 20 V HA 0.348 4.468 4.120 -0.000 0.000 0.299 20 V C -0.167 176.022 176.094 0.157 0.000 1.034 20 V CA -0.625 61.735 62.300 0.101 0.000 0.863 20 V CB 1.580 33.456 31.823 0.089 0.000 0.999 20 V HN 0.975 nan 8.190 nan 0.000 0.423 21 c N 3.852 122.520 118.600 0.112 0.000 2.405 21 c HA 0.887 5.457 4.570 -0.000 0.000 0.365 21 c C 0.833 175.008 174.090 0.142 0.000 1.233 21 c CA -0.307 56.093 56.329 0.119 0.000 2.230 21 c CB 0.878 43.414 42.510 0.044 0.000 2.443 21 c HN 1.044 nan 8.230 nan 0.000 0.556 22 S N 0.455 116.268 115.700 0.187 0.000 2.685 22 S HA 0.849 5.319 4.470 -0.000 0.000 0.282 22 S C -1.126 173.476 174.600 0.004 0.000 1.159 22 S CA -0.634 57.672 58.200 0.176 0.000 0.833 22 S CB 0.902 64.281 63.200 0.298 0.000 1.151 22 S HN 0.820 nan 8.310 nan 0.000 0.485 23 c N 0.802 119.390 118.600 -0.020 0.000 2.994 23 c HA 0.946 5.516 4.570 -0.000 0.000 0.304 23 c C 0.936 174.962 174.090 -0.107 0.000 1.273 23 c CA -0.554 55.587 56.329 -0.314 0.000 1.537 23 c CB 1.031 43.456 42.510 -0.142 0.000 2.001 23 c HN 1.240 nan 8.230 nan 0.000 0.471 24 A N 1.302 123.950 122.820 -0.286 0.000 2.448 24 A HA 0.415 4.735 4.320 -0.000 0.000 0.239 24 A C 0.313 178.047 177.584 0.249 0.000 1.080 24 A CA 0.051 52.176 52.037 0.146 0.000 0.779 24 A CB 0.096 19.142 19.000 0.077 0.000 1.026 24 A HN 0.898 nan 8.150 nan 0.000 0.499 25 R N -0.097 120.545 120.500 0.236 0.000 2.583 25 R HA 0.318 4.658 4.340 -0.000 0.000 0.274 25 R C 1.318 177.724 176.300 0.178 0.000 0.998 25 R CA 1.353 57.559 56.100 0.176 0.000 1.081 25 R CB -0.022 30.355 30.300 0.128 0.000 0.940 25 R HN 1.586 nan 8.270 nan 0.000 0.413 26 G N 1.071 109.930 108.800 0.098 0.000 2.176 26 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.253 26 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.253 26 G C -0.629 174.177 174.900 -0.155 0.000 0.979 26 G CA -0.220 44.867 45.100 -0.023 0.000 0.641 26 G HN 0.528 nan 8.290 nan 0.000 0.530 27 Y N 0.577 120.875 120.300 -0.003 0.000 2.524 27 Y HA 0.665 5.215 4.550 -0.000 0.000 0.344 27 Y C 0.711 176.602 175.900 -0.015 0.000 1.012 27 Y CA -0.129 57.958 58.100 -0.022 0.000 1.068 27 Y CB 2.227 40.655 38.460 -0.053 0.000 1.249 27 Y HN 0.328 nan 8.280 nan 0.000 0.468 28 T N 0.248 114.884 114.554 0.137 0.000 2.856 28 T HA 0.526 4.876 4.350 -0.000 0.000 0.283 28 T C -1.010 173.733 174.700 0.072 0.000 1.008 28 T CA -0.879 61.270 62.100 0.081 0.000 0.997 28 T CB 1.308 70.201 68.868 0.041 0.000 0.992 28 T HN 0.487 nan 8.240 nan 0.000 0.454 29 L N 3.465 124.718 121.223 0.049 0.000 2.462 29 L HA 0.580 4.920 4.340 -0.000 0.000 0.272 29 L C 0.765 177.650 176.870 0.025 0.000 1.166 29 L CA 0.254 55.112 54.840 0.030 0.000 0.880 29 L CB -0.371 41.705 42.059 0.027 0.000 1.142 29 L HN 1.042 nan 8.230 nan 0.000 0.473 30 A N 3.785 126.617 122.820 0.019 0.000 2.346 30 A HA 0.147 4.467 4.320 -0.000 0.000 0.255 30 A C 1.034 178.624 177.584 0.011 0.000 1.113 30 A CA 0.070 52.115 52.037 0.014 0.000 0.798 30 A CB 0.013 19.020 19.000 0.011 0.000 1.073 30 A HN 0.860 nan 8.150 nan 0.000 0.502 31 D N 0.341 120.747 120.400 0.009 0.000 2.182 31 D HA -0.174 4.466 4.640 -0.000 0.000 0.201 31 D C 1.395 177.699 176.300 0.007 0.000 0.986 31 D CA 1.907 55.911 54.000 0.007 0.000 0.847 31 D CB -0.308 40.495 40.800 0.005 0.000 0.942 31 D HN 0.734 nan 8.370 nan 0.000 0.467 32 N N 0.235 118.938 118.700 0.005 0.000 2.550 32 N HA -0.027 4.713 4.740 -0.000 0.000 0.186 32 N C 1.361 176.875 175.510 0.006 0.000 1.110 32 N CA 1.085 54.138 53.050 0.004 0.000 0.912 32 N CB -0.559 37.929 38.487 0.002 0.000 0.968 32 N HN 0.150 nan 8.380 nan 0.000 0.448 33 G N -0.264 108.541 108.800 0.008 0.000 2.198 33 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.260 33 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.260 33 G C 0.612 175.518 174.900 0.010 0.000 1.025 33 G CA 0.962 46.069 45.100 0.012 0.000 0.769 33 G HN 0.559 nan 8.290 nan 0.000 0.507 34 K N -1.127 119.273 120.400 0.001 0.000 2.665 34 K HA 0.514 4.834 4.320 -0.000 0.000 0.197 34 K C 1.304 177.889 176.600 -0.025 0.000 1.463 34 K CA 0.388 56.670 56.287 -0.009 0.000 1.107 34 K CB 0.609 33.105 32.500 -0.007 0.000 1.584 34 K HN 0.552 nan 8.250 nan 0.000 0.558 35 A N 1.054 123.863 122.820 -0.018 0.000 2.286 35 A HA 0.457 4.777 4.320 -0.000 0.000 0.286 35 A C -0.406 177.166 177.584 -0.020 0.000 1.097 35 A CA -0.291 51.732 52.037 -0.024 0.000 0.821 35 A CB 0.460 19.456 19.000 -0.008 0.000 1.076 35 A HN 0.361 nan 8.150 nan 0.000 0.490 36 c N 2.482 121.067 118.600 -0.025 0.000 2.319 36 c HA 0.554 5.124 4.570 -0.000 0.000 0.323 36 c C -0.370 173.822 174.090 0.170 0.000 1.277 36 c CA -0.607 55.733 56.329 0.018 0.000 1.517 36 c CB -0.208 42.191 42.510 -0.186 0.000 2.206 36 c HN 0.580 nan 8.230 nan 0.000 0.486 37 I N 4.985 125.666 120.570 0.185 0.000 2.339 37 I HA 0.351 4.521 4.170 -0.000 0.000 0.290 37 I C -2.290 173.865 176.117 0.063 0.000 0.994 37 I CA -2.963 58.411 61.300 0.124 0.000 1.191 37 I CB 1.148 39.173 38.000 0.043 0.000 1.343 37 I HN 0.252 nan 8.210 nan 0.000 0.458 38 P HA 0.080 nan 4.420 nan 0.000 0.268 38 P C 1.106 178.273 177.300 -0.221 0.000 1.204 38 P CA 0.088 62.937 63.100 -0.419 0.000 0.768 38 P CB 0.482 31.954 31.700 -0.380 0.000 0.842 39 T N 0.116 114.539 114.554 -0.217 0.000 3.023 39 T HA 0.225 4.575 4.350 -0.000 0.000 0.266 39 T C 0.897 175.535 174.700 -0.104 0.000 1.093 39 T CA 0.849 62.881 62.100 -0.113 0.000 1.129 39 T CB -0.347 68.474 68.868 -0.078 0.000 0.899 39 T HN 0.509 nan 8.240 nan 0.000 0.491 40 G N 1.103 109.820 108.800 -0.138 0.000 2.731 40 G HA2 0.608 4.568 3.960 -0.000 0.000 0.309 40 G HA3 0.608 4.568 3.960 -0.000 0.000 0.309 40 G C -3.149 171.669 174.900 -0.137 0.000 1.273 40 G CA -1.133 43.904 45.100 -0.104 0.000 0.798 40 G HN 0.179 nan 8.290 nan 0.000 0.509 41 P HA 0.480 nan 4.420 nan 0.000 0.279 41 P C -1.253 175.978 177.300 -0.115 0.000 1.252 41 P CA -0.339 62.627 63.100 -0.224 0.000 0.811 41 P CB 0.252 31.825 31.700 -0.211 0.000 1.035 42 Y N -1.947 118.321 120.300 -0.054 0.000 3.057 42 Y HA -0.154 4.396 4.550 0.000 0.000 0.192 42 Y C -1.544 174.319 175.900 -0.063 0.000 1.448 42 Y CA -0.430 57.645 58.100 -0.042 0.000 1.065 42 Y CB -2.815 35.630 38.460 -0.024 0.000 1.369 42 Y HN 0.375 nan 8.280 nan 0.000 0.460 43 P HA 0.252 nan 4.420 nan 0.000 0.272 43 P C 0.486 177.812 177.300 0.043 0.000 1.223 43 P CA -0.137 62.875 63.100 -0.146 0.000 0.784 43 P CB 0.680 32.133 31.700 -0.413 0.000 0.923 44 C N -0.176 119.190 119.300 0.110 0.000 2.679 44 C HA 0.529 4.989 4.460 -0.000 0.000 0.417 44 C C 1.633 176.753 174.990 0.218 0.000 1.302 44 C CA 0.584 59.706 59.018 0.172 0.000 1.973 44 C CB -1.062 26.787 27.740 0.181 0.000 2.715 44 C HN 1.021 nan 8.230 nan 0.000 0.628 45 G N 2.052 110.938 108.800 0.143 0.000 2.179 45 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.260 45 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.260 45 G C -0.132 174.829 174.900 0.103 0.000 0.977 45 G CA 0.495 45.663 45.100 0.112 0.000 0.641 45 G HN 0.858 nan 8.290 nan 0.000 0.533 46 K N 1.026 121.496 120.400 0.116 0.000 2.235 46 K HA 0.422 4.742 4.320 -0.000 0.000 0.266 46 K C 0.602 177.251 176.600 0.082 0.000 0.980 46 K CA -0.496 55.847 56.287 0.093 0.000 0.849 46 K CB 1.382 33.936 32.500 0.090 0.000 1.098 46 K HN 0.512 nan 8.250 nan 0.000 0.445 47 Q N 0.804 120.641 119.800 0.062 0.000 2.364 47 Q HA 0.049 4.389 4.340 -0.000 0.000 0.267 47 Q C 0.094 176.137 176.000 0.070 0.000 0.999 47 Q CA 0.316 56.155 55.803 0.059 0.000 0.886 47 Q CB 0.371 29.134 28.738 0.042 0.000 1.243 47 Q HN 0.529 nan 8.270 nan 0.000 0.415 48 T N 1.145 115.753 114.554 0.090 0.000 2.875 48 T HA 0.532 4.882 4.350 -0.000 0.000 0.307 48 T C -0.130 174.616 174.700 0.077 0.000 1.013 48 T CA -0.463 61.709 62.100 0.120 0.000 0.970 48 T CB -0.215 68.772 68.868 0.199 0.000 0.986 48 T HN 0.330 nan 8.240 nan 0.000 0.536 49 L N 0.000 121.253 121.223 0.050 0.000 2.949 49 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 49 L CA 0.000 54.860 54.840 0.033 0.000 0.813 49 L CB 0.000 42.073 42.059 0.023 0.000 0.961 49 L HN 0.000 nan 8.230 nan 0.000 0.502