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 2pm5_1_A DATA FIRST_RESID 1 DATA SEQUENCE DcYcRIPAcI AGEXXYGTcI YQGXLWAFcc 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.061 176.300 -0.398 0.000 2.045 1 D CA 0.000 53.846 54.000 -0.256 0.000 0.868 1 D CB 0.000 40.626 40.800 -0.290 0.000 0.688 2 c N 1.148 119.348 118.600 -0.667 0.000 2.562 2 c HA 0.852 5.422 4.570 -0.000 0.000 0.332 2 c C -0.867 172.548 174.090 -1.125 0.000 1.201 2 c CA -0.574 55.264 56.329 -0.819 0.000 1.803 2 c CB 0.498 42.367 42.510 -1.068 0.000 2.328 2 c HN 0.455 nan 8.230 nan 0.000 0.500 3 Y N -0.809 119.248 120.300 -0.405 0.000 2.534 3 Y HA 0.437 4.987 4.550 0.000 0.000 0.345 3 Y C 0.004 175.855 175.900 -0.083 0.000 1.031 3 Y CA -0.781 57.219 58.100 -0.166 0.000 1.022 3 Y CB 0.811 39.227 38.460 -0.074 0.000 1.292 3 Y HN 0.639 nan 8.280 nan 0.000 0.459 4 c N 3.528 122.254 118.600 0.209 0.000 2.593 4 c HA 0.588 5.158 4.570 -0.000 0.000 0.409 4 c C 0.185 174.539 174.090 0.441 0.000 1.304 4 c CA -0.617 55.889 56.329 0.295 0.000 2.007 4 c CB -0.764 41.736 42.510 -0.017 0.000 2.614 4 c HN 0.685 nan 8.230 nan 0.000 0.585 5 R N 2.616 123.465 120.500 0.582 0.000 2.698 5 R HA 0.744 5.084 4.340 -0.000 0.000 0.275 5 R C -1.485 175.043 176.300 0.380 0.000 1.001 5 R CA -0.625 55.769 56.100 0.491 0.000 0.896 5 R CB 1.903 32.353 30.300 0.250 0.000 1.218 5 R HN 0.630 nan 8.270 nan 0.000 0.462 6 I N 2.540 123.202 120.570 0.153 0.000 2.619 6 I HA 0.290 4.459 4.170 -0.000 0.000 0.292 6 I C -1.292 174.797 176.117 -0.046 0.000 1.100 6 I CA -1.607 59.626 61.300 -0.110 0.000 1.043 6 I CB 2.764 40.461 38.000 -0.506 0.000 1.239 6 I HN 0.570 nan 8.210 nan 0.000 0.420 7 P HA 0.354 nan 4.420 nan 0.000 0.245 7 P C -0.172 177.126 177.300 -0.004 0.000 1.203 7 P CA 0.288 63.359 63.100 -0.048 0.000 0.792 7 P CB 0.890 32.562 31.700 -0.047 0.000 0.997 8 A N -0.851 121.984 122.820 0.025 0.000 2.602 8 A HA 0.544 4.863 4.320 -0.000 0.000 0.290 8 A C -0.770 176.847 177.584 0.056 0.000 1.114 8 A CA -0.596 51.463 52.037 0.037 0.000 0.683 8 A CB 0.627 19.637 19.000 0.017 0.000 1.281 8 A HN 0.114 nan 8.150 nan 0.000 0.416 9 c N 1.104 119.737 118.600 0.055 0.000 2.657 9 c HA 0.507 5.077 4.570 -0.000 0.000 0.404 9 c C 1.085 175.197 174.090 0.037 0.000 1.291 9 c CA -0.358 56.005 56.329 0.057 0.000 2.218 9 c CB -1.003 41.542 42.510 0.058 0.000 2.687 9 c HN 0.744 nan 8.230 nan 0.000 0.634 10 I N 1.032 121.621 120.570 0.032 0.000 2.945 10 I HA 0.557 4.727 4.170 -0.000 0.000 0.292 10 I C 0.677 176.805 176.117 0.018 0.000 1.093 10 I CA -0.435 60.874 61.300 0.015 0.000 1.336 10 I CB 0.355 38.353 38.000 -0.003 0.000 1.435 10 I HN 0.733 nan 8.210 nan 0.000 0.593 11 A N 3.427 126.253 122.820 0.010 0.000 2.580 11 A HA 0.365 4.685 4.320 -0.000 0.000 0.244 11 A C 1.328 178.922 177.584 0.017 0.000 1.045 11 A CA 0.711 52.755 52.037 0.012 0.000 0.761 11 A CB -1.071 17.932 19.000 0.006 0.000 0.962 11 A HN 1.841 nan 8.150 nan 0.000 0.512 12 G N 1.827 110.642 108.800 0.023 0.000 2.254 12 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.225 12 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.225 12 G C 0.182 175.111 174.900 0.048 0.000 1.003 12 G CA 0.446 45.565 45.100 0.031 0.000 0.622 12 G HN 0.830 nan 8.290 nan 0.000 0.507 17 G N 0.210 109.213 108.800 0.338 0.000 2.356 17 G HA2 0.457 4.417 3.960 -0.000 0.000 0.281 17 G HA3 0.457 4.417 3.960 -0.000 0.000 0.281 17 G C -1.150 173.908 174.900 0.263 0.000 1.246 17 G CA -0.031 45.221 45.100 0.252 0.000 0.889 17 G HN 0.204 nan 8.290 nan 0.000 0.486 18 T N -2.858 111.802 114.554 0.176 0.000 2.883 18 T HA 0.658 5.008 4.350 -0.000 0.000 0.301 18 T C -0.686 174.094 174.700 0.133 0.000 1.158 18 T CA -0.570 61.648 62.100 0.197 0.000 1.007 18 T CB 1.438 70.394 68.868 0.147 0.000 1.186 18 T HN 1.203 nan 8.240 nan 0.000 0.499 19 c N 1.465 120.208 118.600 0.239 0.000 2.561 19 c HA 0.770 5.340 4.570 -0.000 0.000 0.319 19 c C -0.167 174.106 174.090 0.305 0.000 1.198 19 c CA -1.005 55.423 56.329 0.166 0.000 1.665 19 c CB 0.228 42.790 42.510 0.088 0.000 2.258 19 c HN 0.885 nan 8.230 nan 0.000 0.493 20 I N 2.648 123.347 120.570 0.215 0.000 2.389 20 I HA 0.503 4.673 4.170 -0.000 0.000 0.288 20 I C -0.967 175.343 176.117 0.321 0.000 0.999 20 I CA -0.254 61.222 61.300 0.295 0.000 1.129 20 I CB 1.224 39.326 38.000 0.170 0.000 1.288 20 I HN 0.661 nan 8.210 nan 0.000 0.444 21 Y N 5.797 126.259 120.300 0.270 0.000 2.521 21 Y HA 0.131 4.681 4.550 -0.000 0.000 0.328 21 Y C -0.524 175.592 175.900 0.361 0.000 1.151 21 Y CA -1.548 56.647 58.100 0.159 0.000 1.054 21 Y CB 1.405 39.738 38.460 -0.211 0.000 1.338 21 Y HN 0.742 nan 8.280 nan 0.000 0.453 22 Q N 3.098 122.791 119.800 -0.178 0.000 2.349 22 Q HA -0.138 4.202 4.340 -0.000 0.000 0.340 22 Q C 0.631 176.631 176.000 0.001 0.000 1.268 22 Q CA 1.453 57.155 55.803 -0.168 0.000 1.017 22 Q CB -2.136 26.381 28.738 -0.368 0.000 1.258 22 Q HN 1.951 nan 8.270 nan 0.000 0.438 26 W N 2.369 123.736 121.300 0.111 0.000 2.647 26 W HA 0.757 5.417 4.660 -0.000 0.000 0.353 26 W C 0.342 176.946 176.519 0.141 0.000 1.080 26 W CA -0.352 57.073 57.345 0.133 0.000 1.208 26 W CB 1.676 31.246 29.460 0.183 0.000 1.396 26 W HN 0.552 nan 8.180 nan 0.000 0.573 27 A N 2.378 125.415 122.820 0.362 0.000 2.409 27 A HA 0.451 4.771 4.320 -0.000 0.000 0.262 27 A C -1.392 176.412 177.584 0.366 0.000 1.113 27 A CA -0.320 51.887 52.037 0.284 0.000 0.790 27 A CB -0.125 18.986 19.000 0.184 0.000 1.046 27 A HN 0.514 nan 8.150 nan 0.000 0.496 28 F N 3.415 123.468 119.950 0.172 0.000 2.371 28 F HA 0.494 5.021 4.527 0.000 0.000 0.363 28 F C -0.323 175.588 175.800 0.185 0.000 1.122 28 F CA -0.921 57.172 58.000 0.155 0.000 1.129 28 F CB 0.647 39.715 39.000 0.112 0.000 1.173 28 F HN 0.527 nan 8.300 nan 0.000 0.489 29 c N 5.284 123.742 118.600 -0.236 0.000 2.379 29 c HA 0.740 5.310 4.570 -0.000 0.000 0.323 29 c C -0.283 173.710 174.090 -0.162 0.000 1.262 29 c CA -0.939 55.364 56.329 -0.045 0.000 1.581 29 c CB -0.207 42.335 42.510 0.053 0.000 2.221 29 c HN 0.958 nan 8.230 nan 0.000 0.497 30 c N 0.000 118.616 118.600 0.027 0.000 2.653 30 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 30 c CA 0.000 56.260 56.329 -0.115 0.000 1.963 30 c CB 0.000 42.291 42.510 -0.366 0.000 2.134 30 c HN 0.000 nan 8.230 nan 0.000 0.568