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 3hjd_1_B DATA FIRST_RESID 1 DATA SEQUENCE AcYcRIPAcI AGERRYGTcX YQGRLWAFcc 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 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.362 177.584 -0.370 0.000 1.274 1 A CA 0.000 51.904 52.037 -0.222 0.000 0.836 1 A CB 0.000 18.867 19.000 -0.221 0.000 0.831 2 c N 0.853 119.110 118.600 -0.572 0.000 2.493 2 c HA 0.935 5.505 4.570 -0.001 0.000 0.326 2 c C -0.818 172.752 174.090 -0.866 0.000 1.200 2 c CA -0.538 55.399 56.329 -0.655 0.000 1.739 2 c CB 0.478 42.544 42.510 -0.740 0.000 2.300 2 c HN 0.718 nan 8.230 nan 0.000 0.500 3 Y N -0.489 119.676 120.300 -0.224 0.000 2.553 3 Y HA 0.487 5.037 4.550 -0.000 0.000 0.347 3 Y C 0.000 175.911 175.900 0.018 0.000 1.019 3 Y CA -0.755 57.310 58.100 -0.057 0.000 1.032 3 Y CB 1.033 39.468 38.460 -0.041 0.000 1.284 3 Y HN 0.592 nan 8.280 nan 0.000 0.466 4 c N 3.249 122.009 118.600 0.267 0.000 2.330 4 c HA 0.687 5.257 4.570 -0.001 0.000 0.344 4 c C -0.040 174.287 174.090 0.394 0.000 1.273 4 c CA -0.793 55.723 56.329 0.313 0.000 1.879 4 c CB -0.468 42.129 42.510 0.145 0.000 2.376 4 c HN 0.704 nan 8.230 nan 0.000 0.534 5 R N 2.798 123.578 120.500 0.467 0.000 2.744 5 R HA 0.742 5.081 4.340 -0.001 0.000 0.279 5 R C -1.485 175.030 176.300 0.359 0.000 0.977 5 R CA -0.646 55.702 56.100 0.412 0.000 0.906 5 R CB 1.959 32.385 30.300 0.210 0.000 1.197 5 R HN 0.607 nan 8.270 nan 0.000 0.463 6 I N 2.744 123.432 120.570 0.197 0.000 2.466 6 I HA 0.298 4.468 4.170 -0.001 0.000 0.289 6 I C -1.305 174.797 176.117 -0.025 0.000 1.026 6 I CA -1.533 59.741 61.300 -0.043 0.000 1.078 6 I CB 2.530 40.316 38.000 -0.358 0.000 1.249 6 I HN 0.577 nan 8.210 nan 0.000 0.429 7 P HA 0.439 nan 4.420 nan 0.000 0.264 7 P C -0.252 177.050 177.300 0.003 0.000 1.259 7 P CA 0.194 63.272 63.100 -0.037 0.000 0.841 7 P CB 1.123 32.798 31.700 -0.041 0.000 1.232 8 A N -0.891 121.945 122.820 0.027 0.000 2.586 8 A HA 0.514 4.833 4.320 -0.001 0.000 0.290 8 A C -0.751 176.857 177.584 0.040 0.000 1.086 8 A CA -0.569 51.488 52.037 0.034 0.000 0.665 8 A CB 0.462 19.470 19.000 0.014 0.000 1.279 8 A HN 0.082 nan 8.150 nan 0.000 0.423 9 c N 0.356 118.973 118.600 0.028 0.000 2.656 9 c HA 0.440 5.010 4.570 -0.001 0.000 0.391 9 c C 0.860 174.948 174.090 -0.004 0.000 1.300 9 c CA -0.119 56.217 56.329 0.011 0.000 2.302 9 c CB -0.754 41.743 42.510 -0.021 0.000 2.655 9 c HN 0.569 nan 8.230 nan 0.000 0.656 10 I N 2.199 122.760 120.570 -0.014 0.000 2.575 10 I HA 0.266 4.436 4.170 -0.001 0.000 0.285 10 I C 0.994 177.095 176.117 -0.026 0.000 1.085 10 I CA 0.080 61.367 61.300 -0.022 0.000 1.403 10 I CB 0.374 38.355 38.000 -0.033 0.000 1.409 10 I HN 0.802 nan 8.210 nan 0.000 0.557 11 A N 4.605 127.412 122.820 -0.022 0.000 2.567 11 A HA 0.381 4.701 4.320 -0.001 0.000 0.240 11 A C 1.215 178.783 177.584 -0.027 0.000 1.053 11 A CA 0.757 52.781 52.037 -0.022 0.000 0.755 11 A CB -0.503 18.487 19.000 -0.017 0.000 0.978 11 A HN 1.227 nan 8.150 nan 0.000 0.507 12 G N 1.830 110.612 108.800 -0.031 0.000 2.259 12 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.217 12 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.217 12 G C 0.106 174.975 174.900 -0.051 0.000 1.001 12 G CA 0.304 45.384 45.100 -0.034 0.000 0.627 12 G HN 0.830 nan 8.290 nan 0.000 0.501 13 E N 0.306 120.468 120.200 -0.063 0.000 2.314 13 E HA 0.643 4.993 4.350 -0.001 0.000 0.262 13 E C 0.169 176.680 176.600 -0.147 0.000 1.093 13 E CA -0.612 55.726 56.400 -0.103 0.000 0.908 13 E CB 0.832 30.479 29.700 -0.089 0.000 1.091 13 E HN 0.287 nan 8.360 nan 0.000 0.425 14 R N 1.201 121.541 120.500 -0.267 0.000 2.387 14 R HA 0.290 4.630 4.340 -0.001 0.000 0.314 14 R C -0.328 175.706 176.300 -0.444 0.000 0.958 14 R CA -0.663 55.211 56.100 -0.377 0.000 0.846 14 R CB 1.485 31.398 30.300 -0.645 0.000 1.147 14 R HN 0.301 nan 8.270 nan 0.000 0.447 15 R N 2.490 122.865 120.500 -0.209 0.000 2.267 15 R HA 0.076 4.416 4.340 -0.001 0.000 0.319 15 R C -0.309 176.033 176.300 0.070 0.000 1.067 15 R CA 0.120 56.180 56.100 -0.068 0.000 0.936 15 R CB 0.456 30.775 30.300 0.031 0.000 1.006 15 R HN 0.616 nan 8.270 nan 0.000 0.452 16 Y N 2.560 122.944 120.300 0.140 0.000 2.430 16 Y HA 0.386 4.935 4.550 -0.001 0.000 0.248 16 Y C 1.034 177.085 175.900 0.251 0.000 1.108 16 Y CA 0.177 58.399 58.100 0.203 0.000 1.264 16 Y CB 1.471 40.089 38.460 0.264 0.000 1.172 16 Y HN 0.824 nan 8.280 nan 0.000 0.520 17 G N -1.171 107.899 108.800 0.449 0.000 2.393 17 G HA2 0.368 4.328 3.960 -0.001 0.000 0.264 17 G HA3 0.368 4.328 3.960 -0.001 0.000 0.264 17 G C -1.339 173.722 174.900 0.268 0.000 1.221 17 G CA -0.579 44.686 45.100 0.274 0.000 0.912 17 G HN -0.202 nan 8.290 nan 0.000 0.483 18 T N -0.011 114.651 114.554 0.180 0.000 2.928 18 T HA 0.547 4.897 4.350 -0.001 0.000 0.296 18 T C -0.122 174.674 174.700 0.161 0.000 1.000 18 T CA -0.279 61.937 62.100 0.192 0.000 0.989 18 T CB 1.025 69.974 68.868 0.136 0.000 1.005 18 T HN 0.767 nan 8.240 nan 0.000 0.442 22 Q N 1.348 121.330 119.800 0.304 0.000 2.434 22 Q HA -0.172 4.167 4.340 -0.001 0.000 0.299 22 Q C 1.132 177.194 176.000 0.103 0.000 1.286 22 Q CA 1.831 57.758 55.803 0.208 0.000 0.872 22 Q CB -1.572 27.325 28.738 0.265 0.000 1.193 22 Q HN 2.276 nan 8.270 nan 0.000 0.466 23 G N -0.499 108.354 108.800 0.087 0.000 2.168 23 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.257 23 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.257 23 G C -0.062 174.827 174.900 -0.019 0.000 0.997 23 G CA 0.734 45.854 45.100 0.034 0.000 0.708 23 G HN 0.470 nan 8.290 nan 0.000 0.520 24 R N -1.334 119.148 120.500 -0.029 0.000 2.808 24 R HA 0.664 5.003 4.340 -0.001 0.000 0.272 24 R C -0.169 176.058 176.300 -0.120 0.000 0.995 24 R CA -1.069 54.921 56.100 -0.184 0.000 0.917 24 R CB 1.323 31.323 30.300 -0.501 0.000 1.217 24 R HN 0.121 nan 8.270 nan 0.000 0.471 25 L N 1.423 122.541 121.223 -0.176 0.000 2.312 25 L HA 0.475 4.815 4.340 -0.001 0.000 0.281 25 L C -1.010 175.770 176.870 -0.149 0.000 1.070 25 L CA -0.371 54.453 54.840 -0.027 0.000 0.805 25 L CB 0.594 42.648 42.059 -0.008 0.000 1.174 25 L HN 0.414 nan 8.230 nan 0.000 0.434 26 W N 0.998 122.297 121.300 -0.002 0.000 2.844 26 W HA 0.665 5.325 4.660 -0.000 0.000 0.340 26 W C -0.172 176.410 176.519 0.105 0.000 1.093 26 W CA -0.672 56.698 57.345 0.042 0.000 1.212 26 W CB 1.640 31.149 29.460 0.080 0.000 1.422 26 W HN 0.447 nan 8.180 nan 0.000 0.515 27 A N 2.526 125.543 122.820 0.327 0.000 2.450 27 A HA 0.430 4.750 4.320 -0.001 0.000 0.255 27 A C -1.259 176.530 177.584 0.342 0.000 1.096 27 A CA -0.183 52.013 52.037 0.265 0.000 0.778 27 A CB -0.079 19.019 19.000 0.164 0.000 1.031 27 A HN 0.543 nan 8.150 nan 0.000 0.494 28 F N 3.453 123.497 119.950 0.157 0.000 2.371 28 F HA 0.496 5.023 4.527 -0.001 0.000 0.363 28 F C -0.405 175.450 175.800 0.092 0.000 1.122 28 F CA -1.193 56.888 58.000 0.135 0.000 1.129 28 F CB 0.596 39.676 39.000 0.133 0.000 1.173 28 F HN 0.486 nan 8.300 nan 0.000 0.489 29 c N 5.877 124.264 118.600 -0.355 0.000 2.319 29 c HA 0.713 5.283 4.570 -0.001 0.000 0.323 29 c C -0.285 173.554 174.090 -0.418 0.000 1.277 29 c CA -0.829 55.331 56.329 -0.282 0.000 1.517 29 c CB -0.454 42.013 42.510 -0.071 0.000 2.206 29 c HN 0.978 nan 8.230 nan 0.000 0.486 30 c N 0.000 118.322 118.600 -0.464 0.000 2.653 30 c HA 0.000 4.570 4.570 -0.001 0.000 0.325 30 c CA 0.000 56.100 56.329 -0.381 0.000 1.963 30 c CB 0.000 42.292 42.510 -0.363 0.000 2.134 30 c HN 0.000 nan 8.230 nan 0.000 0.568