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 1wm7_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATcEDcPEHc ATQNARAKcD NDKcVcEPK 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 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 1 A C 0.000 177.582 177.584 -0.003 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 2 T N -2.086 112.468 114.554 -0.001 0.000 3.795 2 T HA -0.237 4.114 4.350 0.002 0.000 0.370 2 T C 0.621 175.321 174.700 0.001 0.000 0.761 2 T CA 0.481 62.581 62.100 0.001 0.000 1.923 2 T CB -1.404 67.465 68.868 0.002 0.000 1.795 2 T HN 0.039 8.279 8.240 -0.000 0.000 0.762 3 c N -2.299 116.301 118.600 -0.000 0.000 2.546 3 c HA 0.118 4.687 4.570 -0.002 0.000 0.275 3 c C 1.178 175.272 174.090 0.005 0.000 1.393 3 c CA -0.510 55.819 56.329 -0.001 0.000 1.703 3 c CB -1.528 40.979 42.510 -0.004 0.000 1.710 3 c HN 0.418 8.641 8.230 -0.001 0.006 0.581 4 E N 1.139 121.343 120.200 0.007 0.000 2.409 4 E HA -0.246 4.111 4.350 0.011 0.000 0.198 4 E C -0.320 176.289 176.600 0.015 0.000 1.024 4 E CA 1.695 58.101 56.400 0.010 0.000 0.861 4 E CB -0.873 28.832 29.700 0.008 0.000 0.788 4 E HN 0.024 8.303 8.360 0.005 0.084 0.521 5 D N -2.807 117.602 120.400 0.015 0.000 2.349 5 D HA 0.138 4.793 4.640 0.024 0.000 0.214 5 D C 0.486 176.807 176.300 0.036 0.000 1.063 5 D CA 0.143 54.157 54.000 0.023 0.000 0.847 5 D CB 0.635 41.447 40.800 0.020 0.000 0.933 5 D HN -0.238 7.993 8.370 0.010 0.146 0.513 6 c N -1.810 116.807 118.600 0.029 0.000 2.912 6 c HA 0.273 4.875 4.570 0.053 0.000 0.274 6 c C -0.676 173.450 174.090 0.060 0.000 1.248 6 c CA -0.009 56.343 56.329 0.039 0.000 1.694 6 c CB -1.657 40.857 42.510 0.006 0.000 2.024 6 c HN -0.401 7.639 8.230 0.019 0.201 0.605 7 P HA -0.001 4.508 4.420 0.035 -0.068 0.249 7 P C -0.723 176.604 177.300 0.045 0.000 1.229 7 P CA 1.301 64.424 63.100 0.037 0.000 0.788 7 P CB 0.023 31.736 31.700 0.023 0.000 1.072 8 E N -3.303 116.931 120.200 0.056 0.000 2.452 8 E HA -0.074 4.291 4.350 0.025 0.000 0.197 8 E C 0.499 177.134 176.600 0.057 0.000 1.022 8 E CA 1.256 57.680 56.400 0.040 0.000 0.890 8 E CB -0.080 29.634 29.700 0.023 0.000 0.918 8 E HN 0.092 8.427 8.360 0.065 0.064 0.496 9 H N 1.347 120.417 119.070 -0.000 0.000 2.551 9 H HA 0.068 4.624 4.556 -0.000 0.000 0.266 9 H C -0.234 175.094 175.328 -0.000 0.000 0.964 9 H CA 2.094 58.142 56.048 -0.000 0.000 1.180 9 H CB 0.394 30.156 29.762 -0.000 0.000 1.408 9 H HN -0.023 8.193 8.280 0.177 0.170 0.563 10 c N -2.338 116.364 118.600 0.170 0.000 2.791 10 c HA -0.033 4.641 4.570 0.174 0.000 0.270 10 c C 0.590 174.712 174.090 0.053 0.000 1.257 10 c CA -1.449 54.954 56.329 0.123 0.000 1.699 10 c CB -2.630 39.929 42.510 0.082 0.000 1.904 10 c HN 0.262 8.570 8.230 0.129 0.000 0.603 11 A N 0.553 123.389 122.820 0.028 0.000 2.119 11 A HA 0.049 4.565 4.320 0.008 -0.192 0.216 11 A C 0.449 178.022 177.584 -0.019 0.000 1.152 11 A CA 2.028 54.067 52.037 0.003 0.000 0.708 11 A CB -0.433 18.565 19.000 -0.003 0.000 0.805 11 A HN -0.648 7.339 8.150 0.038 0.185 0.460 12 T N -1.674 112.850 114.554 -0.049 0.000 2.778 12 T HA -0.325 3.971 4.350 -0.090 0.000 0.269 12 T C 0.883 175.562 174.700 -0.034 0.000 1.050 12 T CA 2.610 64.662 62.100 -0.080 0.000 1.137 12 T CB 0.059 68.826 68.868 -0.168 0.000 0.860 12 T HN -0.104 7.952 8.240 -0.048 0.155 0.468 13 Q N -1.150 118.648 119.800 -0.004 0.000 2.642 13 Q HA 0.167 4.504 4.340 -0.004 0.000 0.202 13 Q C 1.182 177.184 176.000 0.004 0.000 0.845 13 Q CA 1.251 57.056 55.803 0.003 0.000 0.873 13 Q CB 1.823 30.571 28.738 0.017 0.000 1.190 13 Q HN -0.490 7.657 8.270 0.010 0.129 0.642 14 N N -3.219 115.488 118.700 0.010 0.000 2.211 14 N HA 0.154 4.897 4.740 0.005 0.000 0.216 14 N C -1.302 174.213 175.510 0.008 0.000 1.240 14 N CA 0.155 53.209 53.050 0.008 0.000 0.895 14 N CB 3.493 41.986 38.487 0.010 0.000 1.102 14 N HN -0.469 7.921 8.380 0.018 0.000 0.498 15 A N -1.949 120.879 122.820 0.013 0.000 3.886 15 A HA 0.396 4.728 4.320 0.011 -0.006 0.217 15 A C -2.275 175.318 177.584 0.016 0.000 0.876 15 A CA -0.869 51.176 52.037 0.014 0.000 0.726 15 A CB 2.169 21.181 19.000 0.019 0.000 1.479 15 A HN -0.131 7.935 8.150 0.016 0.093 0.792 16 R N -1.722 118.789 120.500 0.019 0.000 3.288 16 R HA 0.396 4.749 4.340 0.022 0.000 0.245 16 R C -1.896 174.421 176.300 0.028 0.000 1.436 16 R CA -1.523 54.589 56.100 0.021 0.000 1.036 16 R CB 3.772 34.080 30.300 0.014 0.000 1.500 16 R HN 0.356 8.637 8.270 0.018 0.000 0.493 17 A N -2.525 120.311 122.820 0.027 0.000 2.586 17 A HA 0.723 5.101 4.320 0.023 -0.044 0.290 17 A C -2.213 175.381 177.584 0.017 0.000 1.086 17 A CA -0.575 51.477 52.037 0.026 0.000 0.665 17 A CB 3.062 22.088 19.000 0.044 0.000 1.279 17 A HN -0.070 8.094 8.150 0.023 0.000 0.423 18 K N -2.374 118.031 120.400 0.010 0.000 2.653 18 K HA 0.277 4.598 4.320 0.003 0.000 0.274 18 K C -2.000 174.598 176.600 -0.002 0.000 0.974 18 K CA -0.104 56.185 56.287 0.003 0.000 0.868 18 K CB 4.222 36.724 32.500 0.004 0.000 1.408 18 K HN 0.692 8.833 8.250 0.009 0.114 0.397 19 c N 1.531 120.126 118.600 -0.008 0.000 2.273 19 c HA 0.206 4.770 4.570 -0.010 0.000 0.290 19 c C -1.503 172.580 174.090 -0.012 0.000 0.877 19 c CA -0.343 55.981 56.329 -0.009 0.000 0.660 19 c CB -0.775 41.732 42.510 -0.004 0.000 1.576 19 c HN 0.609 8.833 8.230 -0.011 0.000 0.766 20 D N 2.104 122.493 120.400 -0.019 0.000 2.158 20 D HA -0.081 4.551 4.640 -0.014 0.000 0.275 20 D C 1.284 177.574 176.300 -0.017 0.000 1.170 20 D CA 0.725 54.714 54.000 -0.019 0.000 1.007 20 D CB 1.237 42.022 40.800 -0.026 0.000 1.144 20 D HN -0.433 7.922 8.370 -0.024 0.000 0.509 21 N N -1.577 117.113 118.700 -0.017 0.000 2.223 21 N HA -0.237 4.496 4.740 -0.011 0.000 0.185 21 N C -0.516 174.985 175.510 -0.015 0.000 1.016 21 N CA 2.125 55.167 53.050 -0.014 0.000 0.863 21 N CB -0.316 38.163 38.487 -0.013 0.000 0.983 21 N HN 0.181 8.550 8.380 -0.019 0.000 0.429 22 D N -2.497 117.891 120.400 -0.020 0.000 3.181 22 D HA -0.033 4.597 4.640 -0.017 0.000 0.285 22 D C -2.056 174.228 176.300 -0.028 0.000 1.636 22 D CA 0.318 54.306 54.000 -0.020 0.000 0.848 22 D CB 0.334 41.125 40.800 -0.015 0.000 1.521 22 D HN -0.259 8.105 8.370 -0.025 -0.009 0.485 23 K N -3.478 116.898 120.400 -0.039 0.000 2.588 23 K HA 0.350 4.634 4.320 -0.060 0.000 0.250 23 K C -2.078 174.478 176.600 -0.073 0.000 0.972 23 K CA -1.407 54.843 56.287 -0.062 0.000 0.821 23 K CB 0.345 32.804 32.500 -0.067 0.000 1.249 23 K HN -0.639 7.590 8.250 -0.036 0.000 0.442 24 c N 1.723 120.273 118.600 -0.083 0.000 2.531 24 c HA 0.554 5.195 4.570 -0.039 -0.094 0.369 24 c C -1.153 172.906 174.090 -0.051 0.000 1.258 24 c CA -1.604 54.694 56.329 -0.052 0.000 1.876 24 c CB 2.016 44.510 42.510 -0.027 0.000 2.256 24 c HN 0.169 8.339 8.230 -0.101 0.000 0.510 25 V N -1.646 118.258 119.914 -0.017 0.000 3.333 25 V HA 0.401 4.527 4.120 0.010 0.000 0.312 25 V C -2.179 173.924 176.094 0.013 0.000 1.520 25 V CA -1.821 60.479 62.300 -0.000 0.000 0.973 25 V CB 3.066 34.884 31.823 -0.008 0.000 1.061 25 V HN 0.688 8.741 8.190 -0.011 0.130 0.483 26 c N -0.593 118.016 118.600 0.016 0.000 2.422 26 c HA 0.670 5.486 4.570 0.028 -0.230 0.364 26 c C -0.156 173.942 174.090 0.014 0.000 1.251 26 c CA -1.196 55.145 56.329 0.020 0.000 2.441 26 c CB -0.191 42.330 42.510 0.019 0.000 2.393 26 c HN 0.051 8.289 8.230 0.013 0.000 0.606 27 E N 0.495 120.703 120.200 0.015 0.000 2.410 27 E HA 0.505 4.860 4.350 0.009 0.000 0.269 27 E C -2.383 174.223 176.600 0.010 0.000 0.937 27 E CA -2.728 53.678 56.400 0.011 0.000 0.793 27 E CB 2.032 31.738 29.700 0.010 0.000 1.314 27 E HN 0.078 8.470 8.360 0.018 -0.022 0.447 28 P HA 0.143 4.568 4.420 0.007 0.000 0.278 28 P C -0.840 176.463 177.300 0.006 0.000 1.266 28 P CA -0.561 62.543 63.100 0.007 0.000 0.807 28 P CB 1.372 33.075 31.700 0.005 0.000 1.094 29 K N 0.000 120.403 120.400 0.005 0.000 0.000 29 K HA 0.000 4.323 4.320 0.005 0.000 0.000 29 K CA 0.000 56.290 56.287 0.004 0.000 0.000 29 K CB 0.000 32.502 32.500 0.003 0.000 0.000 29 K HN 0.000 8.253 8.250 0.005 0.000 0.000