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 1p9g_1_A DATA FIRST_RESID 2 DATA SEQUENCE TcASRcPRPc NAGLccSIYG YcGSGAAYcG AGNcRcQcRG 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 T HA 0.000 4.281 4.350 -0.115 0.000 0.228 2 T C 0.000 174.643 174.700 -0.096 0.000 1.109 2 T CA 0.000 62.022 62.100 -0.131 0.000 1.349 2 T CB 0.000 68.817 68.868 -0.085 0.000 0.612 3 c N -0.097 118.440 118.600 -0.105 0.000 2.422 3 c HA -0.266 4.273 4.570 -0.052 0.000 0.279 3 c C 1.669 175.739 174.090 -0.032 0.000 1.305 3 c CA 2.444 58.740 56.329 -0.054 0.000 1.757 3 c CB -1.324 41.170 42.510 -0.027 0.000 1.962 3 c HN -0.161 7.874 8.230 -0.147 0.106 0.499 4 A N 1.771 124.572 122.820 -0.032 0.000 2.024 4 A HA -0.229 4.081 4.320 -0.017 0.000 0.220 4 A C 2.188 179.759 177.584 -0.021 0.000 1.164 4 A CA 2.542 54.565 52.037 -0.022 0.000 0.643 4 A CB -0.703 18.283 19.000 -0.023 0.000 0.806 4 A HN 0.270 8.372 8.150 -0.040 0.024 0.451 5 S N -1.193 114.492 115.700 -0.025 0.000 2.469 5 S HA -0.202 4.257 4.470 -0.018 0.000 0.238 5 S C 1.152 175.742 174.600 -0.017 0.000 0.998 5 S CA 2.596 60.784 58.200 -0.021 0.000 0.957 5 S CB -0.031 63.154 63.200 -0.024 0.000 0.764 5 S HN -0.476 7.784 8.310 -0.031 0.031 0.514 6 R N -2.144 118.346 120.500 -0.018 0.000 2.432 6 R HA 0.228 4.560 4.340 -0.012 0.000 0.260 6 R C -0.786 175.508 176.300 -0.010 0.000 0.935 6 R CA -1.065 55.026 56.100 -0.014 0.000 1.080 6 R CB 0.629 30.921 30.300 -0.015 0.000 1.155 6 R HN -0.568 7.528 8.270 -0.020 0.162 0.531 7 c N 1.974 120.568 118.600 -0.010 0.000 2.611 7 c HA -0.033 4.592 4.570 -0.005 -0.058 0.416 7 c C 0.390 174.476 174.090 -0.006 0.000 1.366 7 c CA 0.075 56.400 56.329 -0.007 0.000 1.761 7 c CB -1.204 41.301 42.510 -0.008 0.000 2.619 7 c HN -0.491 7.617 8.230 -0.012 0.115 0.606 8 P HA 0.046 4.464 4.420 -0.003 0.000 0.255 8 P C -1.405 175.894 177.300 -0.002 0.000 1.248 8 P CA 0.299 63.397 63.100 -0.003 0.000 0.807 8 P CB 0.659 32.357 31.700 -0.003 0.000 1.150 9 R N -1.699 118.799 120.500 -0.003 0.000 2.734 9 R HA 0.426 4.907 4.340 -0.001 -0.142 0.268 9 R C -1.918 174.380 176.300 -0.004 0.000 1.785 9 R CA -1.959 54.139 56.100 -0.002 0.000 1.461 9 R CB 1.334 31.632 30.300 -0.003 0.000 1.308 9 R HN -0.797 7.470 8.270 -0.004 0.000 0.586 10 P HA 0.209 4.624 4.420 -0.008 0.000 0.240 10 P C -1.524 175.772 177.300 -0.005 0.000 1.190 10 P CA 0.437 63.534 63.100 -0.006 0.000 0.781 10 P CB 0.634 32.330 31.700 -0.007 0.000 0.931 11 c N -1.506 117.092 118.600 -0.004 0.000 2.771 11 c HA 0.292 4.858 4.570 -0.008 0.000 0.333 11 c C -1.082 173.001 174.090 -0.011 0.000 1.267 11 c CA -0.937 55.388 56.329 -0.008 0.000 1.721 11 c CB 3.073 45.577 42.510 -0.009 0.000 2.222 11 c HN -0.240 8.231 8.230 -0.003 -0.243 0.485 12 N N 0.715 119.406 118.700 -0.015 0.000 2.344 12 N HA -0.166 4.567 4.740 -0.012 0.000 0.236 12 N C -0.124 175.376 175.510 -0.016 0.000 1.279 12 N CA -0.015 53.026 53.050 -0.015 0.000 0.882 12 N CB 0.761 39.236 38.487 -0.020 0.000 1.110 12 N HN 0.148 8.518 8.380 -0.018 0.000 0.436 13 A N -0.623 122.189 122.820 -0.012 0.000 2.498 13 A HA -0.075 4.413 4.320 -0.008 -0.173 0.239 13 A C 1.455 179.031 177.584 -0.013 0.000 1.068 13 A CA 0.953 52.983 52.037 -0.010 0.000 0.766 13 A CB -0.151 18.844 19.000 -0.007 0.000 1.003 13 A HN 0.213 8.356 8.150 -0.011 0.000 0.497 14 G N 2.373 111.167 108.800 -0.010 0.000 2.217 14 G HA2 -0.422 3.534 3.960 -0.006 0.000 0.246 14 G HA3 -0.422 3.529 3.960 -0.014 0.000 0.246 14 G C -1.108 173.780 174.900 -0.019 0.000 0.990 14 G CA -0.017 45.077 45.100 -0.012 0.000 0.627 14 G HN 0.350 8.530 8.290 -0.007 0.106 0.522 15 L N -1.789 119.417 121.223 -0.027 0.000 2.332 15 L HA 0.399 4.817 4.340 -0.058 -0.113 0.269 15 L C -0.737 176.127 176.870 -0.010 0.000 1.016 15 L CA -1.501 53.311 54.840 -0.046 0.000 0.809 15 L CB 2.400 44.413 42.059 -0.077 0.000 1.280 15 L HN -0.740 7.388 8.230 -0.023 0.088 0.447 16 c N -1.626 116.981 118.600 0.012 0.000 2.707 16 c HA 0.545 5.280 4.570 0.042 -0.140 0.313 16 c C -1.170 172.984 174.090 0.108 0.000 1.209 16 c CA -0.853 55.514 56.329 0.062 0.000 1.635 16 c CB 2.669 45.238 42.510 0.097 0.000 2.206 16 c HN 0.461 8.683 8.230 -0.014 0.000 0.485 17 c N 4.204 122.858 118.600 0.090 0.000 2.303 17 c HA 0.450 5.226 4.570 0.134 -0.126 0.341 17 c C -0.581 173.576 174.090 0.112 0.000 1.244 17 c CA -2.110 54.281 56.329 0.102 0.000 1.765 17 c CB -0.771 41.765 42.510 0.044 0.000 2.379 17 c HN 0.425 8.693 8.230 0.063 0.000 0.530 18 S N 9.572 125.381 115.700 0.181 0.000 2.645 18 S HA 0.738 5.378 4.470 0.022 -0.156 0.266 18 S C 2.260 176.827 174.600 -0.055 0.000 1.258 18 S CA -1.540 56.700 58.200 0.066 0.000 0.990 18 S CB 2.062 65.311 63.200 0.081 0.000 0.967 18 S HN 0.279 8.750 8.310 0.268 0.000 0.556 19 I N -4.661 115.759 120.570 -0.251 0.000 2.700 19 I HA -0.206 3.848 4.170 -0.193 0.000 0.261 19 I C 0.353 176.272 176.117 -0.330 0.000 1.219 19 I CA 2.283 63.378 61.300 -0.341 0.000 1.463 19 I CB -0.383 37.330 38.000 -0.477 0.000 1.092 19 I HN 0.274 8.303 8.210 -0.300 0.000 0.452 20 Y N -0.798 119.539 120.300 0.062 0.000 2.457 20 Y HA -0.054 4.540 4.550 0.073 0.000 0.263 20 Y C 0.605 176.585 175.900 0.133 0.000 1.164 20 Y CA -0.566 57.598 58.100 0.107 0.000 1.274 20 Y CB 0.221 38.760 38.460 0.132 0.000 1.097 20 Y HN -0.586 7.495 8.280 -0.243 0.053 0.523 21 G N -2.877 106.014 108.800 0.150 0.000 2.163 21 G HA2 -0.360 3.574 3.960 -0.044 0.000 0.213 21 G HA3 -0.360 3.520 3.960 -0.134 0.000 0.213 21 G C -1.344 173.447 174.900 -0.182 0.000 0.991 21 G CA -0.187 44.883 45.100 -0.050 0.000 0.653 21 G HN -0.464 7.740 8.290 0.125 0.161 0.518 22 Y N -1.387 119.016 120.300 0.172 0.000 2.468 22 Y HA 0.297 4.926 4.550 0.131 0.000 0.342 22 Y C -0.992 175.047 175.900 0.232 0.000 1.021 22 Y CA -1.572 56.647 58.100 0.198 0.000 1.079 22 Y CB 2.957 41.580 38.460 0.272 0.000 1.226 22 Y HN -0.747 7.774 8.280 0.402 0.000 0.460 23 c N 0.750 119.490 118.600 0.234 0.000 2.463 23 c HA 0.839 5.682 4.570 0.081 -0.224 0.380 23 c C 0.328 174.238 174.090 -0.299 0.000 1.264 23 c CA -0.577 55.778 56.329 0.042 0.000 2.161 23 c CB -0.134 42.374 42.510 -0.003 0.000 2.515 23 c HN 0.530 8.890 8.230 0.216 0.000 0.565 24 G N 3.488 111.889 108.800 -0.665 0.000 2.495 24 G HA2 0.116 3.616 3.960 -0.766 0.000 0.294 24 G HA3 0.116 2.469 3.960 -2.678 0.000 0.294 24 G C -3.526 170.988 174.900 -0.644 0.000 1.397 24 G CA 0.074 44.420 45.100 -1.255 0.000 0.790 24 G HN 0.133 8.211 8.290 -0.354 0.000 0.486 25 S N -0.990 114.473 115.700 -0.395 0.000 2.718 25 S HA 0.289 4.725 4.470 -0.056 0.000 0.300 25 S C 0.808 175.460 174.600 0.086 0.000 1.117 25 S CA -1.449 56.703 58.200 -0.080 0.000 1.002 25 S CB 1.601 64.757 63.200 -0.073 0.000 1.092 25 S HN 0.142 8.169 8.310 -0.472 0.000 0.542 26 G N 1.042 109.888 108.800 0.076 0.000 2.796 26 G HA2 -0.266 3.731 3.960 0.062 0.000 0.571 26 G HA3 -0.266 3.752 3.960 0.097 0.000 0.571 26 G C -0.172 174.797 174.900 0.114 0.000 1.370 26 G CA -0.575 44.579 45.100 0.091 0.000 0.856 26 G HN -0.053 8.266 8.290 0.047 0.000 0.538 27 A N 0.254 123.122 122.820 0.080 0.000 2.024 27 A HA -0.345 4.011 4.320 0.059 0.000 0.220 27 A C 1.933 179.559 177.584 0.071 0.000 1.164 27 A CA 2.767 54.843 52.037 0.065 0.000 0.643 27 A CB -0.162 18.862 19.000 0.040 0.000 0.806 27 A HN 0.292 8.482 8.150 0.066 0.000 0.451 28 A N -2.043 120.836 122.820 0.098 0.000 1.978 28 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 28 A C 0.765 178.320 177.584 -0.048 0.000 1.170 28 A CA 2.649 54.714 52.037 0.046 0.000 0.636 28 A CB -0.482 18.579 19.000 0.103 0.000 0.810 28 A HN 0.286 8.472 8.150 0.118 0.035 0.448 29 Y N -6.486 113.835 120.300 0.035 0.000 2.535 29 Y HA 0.025 4.603 4.550 0.046 0.000 0.266 29 Y C 0.337 176.247 175.900 0.016 0.000 1.088 29 Y CA 2.270 60.391 58.100 0.036 0.000 1.285 29 Y CB 2.096 40.582 38.460 0.045 0.000 1.166 29 Y HN -0.716 7.743 8.280 0.341 0.026 0.525 30 c N -5.176 113.517 118.600 0.155 0.000 2.912 30 c HA 0.193 4.816 4.570 0.088 0.000 0.274 30 c C 0.655 174.772 174.090 0.045 0.000 1.248 30 c CA -0.519 55.864 56.329 0.090 0.000 1.694 30 c CB -0.283 42.274 42.510 0.078 0.000 2.024 30 c HN -0.518 7.808 8.230 0.161 0.000 0.605 31 G N -0.157 108.664 108.800 0.035 0.000 2.606 31 G HA2 -0.058 3.912 3.960 0.016 0.000 0.252 31 G HA3 -0.058 3.909 3.960 0.013 0.000 0.252 31 G C -2.140 172.760 174.900 -0.001 0.000 1.206 31 G CA -0.651 44.458 45.100 0.015 0.000 0.861 31 G HN -0.528 7.788 8.290 0.044 0.000 0.561 32 A N 0.045 122.863 122.820 -0.004 0.000 2.524 32 A HA -0.223 4.088 4.320 -0.015 0.000 0.250 32 A C 1.021 178.592 177.584 -0.021 0.000 1.078 32 A CA 1.346 53.375 52.037 -0.012 0.000 0.761 32 A CB -0.242 18.753 19.000 -0.007 0.000 1.012 32 A HN 0.199 8.350 8.150 0.000 0.000 0.500 33 G N 3.409 112.188 108.800 -0.036 0.000 2.345 33 G HA2 -0.352 3.578 3.960 -0.049 0.000 0.218 33 G HA3 -0.352 3.588 3.960 -0.033 0.000 0.218 33 G C -0.019 174.829 174.900 -0.086 0.000 1.058 33 G CA 1.263 46.334 45.100 -0.048 0.000 0.632 33 G HN 0.606 8.873 8.290 -0.038 0.000 0.508 34 N N 0.881 119.534 118.700 -0.080 0.000 2.388 34 N HA 0.113 4.737 4.740 -0.193 0.000 0.176 34 N C -1.238 174.198 175.510 -0.123 0.000 1.062 34 N CA 0.843 53.816 53.050 -0.129 0.000 0.895 34 N CB 2.395 40.824 38.487 -0.096 0.000 1.018 34 N HN -0.305 7.895 8.380 -0.054 0.147 0.456 35 c N 0.389 118.952 118.600 -0.062 0.000 2.330 35 c HA 0.347 5.000 4.570 -0.007 -0.087 0.344 35 c C 0.118 174.182 174.090 -0.043 0.000 1.273 35 c CA -0.089 56.225 56.329 -0.025 0.000 1.879 35 c CB 0.039 42.553 42.510 0.007 0.000 2.376 35 c HN -0.446 7.752 8.230 -0.053 0.000 0.534 36 R N 8.060 128.540 120.500 -0.035 0.000 2.055 36 R HA -0.029 4.284 4.340 -0.046 0.000 0.221 36 R C -0.093 176.199 176.300 -0.014 0.000 1.154 36 R CA 1.346 57.425 56.100 -0.034 0.000 0.975 36 R CB 1.228 31.507 30.300 -0.035 0.000 0.869 36 R HN 0.495 8.752 8.270 -0.021 0.000 0.437 37 c N -6.212 112.388 118.600 0.000 0.000 3.336 37 c HA 0.300 4.870 4.570 0.001 0.000 0.339 37 c C -1.774 172.324 174.090 0.013 0.000 1.468 37 c CA -2.091 54.240 56.329 0.003 0.000 1.287 37 c CB 1.893 44.402 42.510 -0.002 0.000 1.682 37 c HN -0.521 7.713 8.230 0.007 0.000 0.451 38 Q N -1.468 118.337 119.800 0.010 0.000 2.468 38 Q HA -0.455 3.890 4.340 0.008 0.000 0.289 38 Q C -0.447 175.564 176.000 0.019 0.000 1.299 38 Q CA 0.924 56.734 55.803 0.012 0.000 0.838 38 Q CB -0.823 27.922 28.738 0.012 0.000 1.195 38 Q HN 0.789 9.062 8.270 0.006 0.000 0.456 39 c N -3.973 114.637 118.600 0.017 0.000 2.576 39 c HA 0.009 4.598 4.570 0.032 0.000 0.267 39 c C 0.435 174.537 174.090 0.020 0.000 1.364 39 c CA 0.097 56.439 56.329 0.022 0.000 1.723 39 c CB -1.323 41.196 42.510 0.015 0.000 1.778 39 c HN 0.253 8.490 8.230 0.012 0.000 0.572 40 R N -1.537 118.971 120.500 0.014 0.000 2.652 40 R HA 0.169 4.517 4.340 0.014 0.000 0.372 40 R C 0.419 176.725 176.300 0.009 0.000 1.104 40 R CA -0.847 55.260 56.100 0.012 0.000 1.072 40 R CB -0.680 29.625 30.300 0.008 0.000 1.367 40 R HN -0.143 8.074 8.270 0.012 0.060 0.577 41 G N 0.000 108.807 108.800 0.011 0.000 5.446 41 G HA2 0.000 nan 3.960 nan 0.000 0.244 41 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 41 G CA 0.000 45.103 45.100 0.005 0.000 0.502 41 G HN 0.000 8.229 8.290 0.015 0.070 0.925