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 3lo4_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcYcRIPAcI AGERRYGTcI YQGALWAFcc 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 0.000 177.300 177.584 -0.474 0.000 1.274 1 A CA 0.000 51.873 52.037 -0.274 0.000 0.836 1 A CB 0.000 18.843 19.000 -0.262 0.000 0.831 2 c N 1.015 119.240 118.600 -0.626 0.000 2.358 2 c HA 0.878 5.449 4.570 0.001 0.000 0.342 2 c C -0.598 172.965 174.090 -0.880 0.000 1.234 2 c CA -0.310 55.607 56.329 -0.686 0.000 1.969 2 c CB -0.444 41.698 42.510 -0.614 0.000 2.346 2 c HN 0.657 nan 8.230 nan 0.000 0.525 3 Y N -0.304 119.878 120.300 -0.196 0.000 2.581 3 Y HA 0.513 5.065 4.550 0.003 0.000 0.345 3 Y C 0.042 175.919 175.900 -0.039 0.000 1.036 3 Y CA -0.896 57.145 58.100 -0.100 0.000 1.042 3 Y CB 0.908 39.322 38.460 -0.076 0.000 1.289 3 Y HN 0.581 nan 8.280 nan 0.000 0.471 4 c N 2.542 121.211 118.600 0.116 0.000 2.319 4 c HA 0.750 5.321 4.570 0.001 0.000 0.335 4 c C -0.157 174.117 174.090 0.308 0.000 1.274 4 c CA -0.911 55.501 56.329 0.138 0.000 1.806 4 c CB -0.066 42.315 42.510 -0.216 0.000 2.329 4 c HN 0.689 nan 8.230 nan 0.000 0.524 5 R N 2.415 123.224 120.500 0.514 0.000 2.651 5 R HA 0.672 5.013 4.340 0.001 0.000 0.278 5 R C -1.579 174.967 176.300 0.411 0.000 1.010 5 R CA -0.582 55.806 56.100 0.480 0.000 0.896 5 R CB 1.924 32.369 30.300 0.240 0.000 1.211 5 R HN 0.632 nan 8.270 nan 0.000 0.456 6 I N 3.366 124.063 120.570 0.212 0.000 2.406 6 I HA 0.319 4.490 4.170 0.001 0.000 0.290 6 I C -1.274 174.838 176.117 -0.010 0.000 0.999 6 I CA -1.504 59.767 61.300 -0.049 0.000 1.124 6 I CB 2.194 39.965 38.000 -0.381 0.000 1.289 6 I HN 0.551 nan 8.210 nan 0.000 0.441 7 P HA 0.477 nan 4.420 nan 0.000 0.282 7 P C -0.355 176.963 177.300 0.029 0.000 1.327 7 P CA 0.146 63.237 63.100 -0.014 0.000 0.949 7 P CB 1.111 32.795 31.700 -0.026 0.000 1.445 8 A N -0.830 122.020 122.820 0.051 0.000 2.557 8 A HA 0.567 4.888 4.320 0.001 0.000 0.292 8 A C -0.781 176.847 177.584 0.074 0.000 1.139 8 A CA -0.511 51.563 52.037 0.062 0.000 0.665 8 A CB 0.527 19.549 19.000 0.036 0.000 1.285 8 A HN 0.089 nan 8.150 nan 0.000 0.433 9 c N 0.362 119.003 118.600 0.068 0.000 2.580 9 c HA 0.591 5.162 4.570 0.001 0.000 0.371 9 c C 0.886 175.002 174.090 0.043 0.000 1.308 9 c CA -0.009 56.360 56.329 0.066 0.000 2.428 9 c CB -0.469 42.078 42.510 0.062 0.000 2.529 9 c HN 0.772 nan 8.230 nan 0.000 0.657 10 I N 0.628 121.220 120.570 0.036 0.000 2.934 10 I HA 0.682 4.853 4.170 0.001 0.000 0.315 10 I C 0.514 176.641 176.117 0.017 0.000 0.997 10 I CA -0.474 60.837 61.300 0.019 0.000 1.184 10 I CB 0.504 38.506 38.000 0.002 0.000 1.400 10 I HN 0.708 nan 8.210 nan 0.000 0.549 11 A N 2.988 125.814 122.820 0.010 0.000 2.561 11 A HA 0.407 4.728 4.320 0.001 0.000 0.234 11 A C 1.393 178.985 177.584 0.013 0.000 1.055 11 A CA 0.597 52.640 52.037 0.010 0.000 0.756 11 A CB -0.959 18.045 19.000 0.005 0.000 0.986 11 A HN 1.952 nan 8.150 nan 0.000 0.505 12 G N 1.378 110.187 108.800 0.016 0.000 2.268 12 G HA2 -0.215 3.746 3.960 0.001 0.000 0.240 12 G HA3 -0.215 3.746 3.960 0.001 0.000 0.240 12 G C 0.188 175.108 174.900 0.033 0.000 1.010 12 G CA 0.613 45.725 45.100 0.021 0.000 0.618 12 G HN 0.884 nan 8.290 nan 0.000 0.516 13 E N 0.180 120.403 120.200 0.038 0.000 2.280 13 E HA 0.711 5.062 4.350 0.001 0.000 0.261 13 E C 0.168 176.800 176.600 0.054 0.000 1.088 13 E CA -0.801 55.633 56.400 0.057 0.000 0.915 13 E CB 0.733 30.471 29.700 0.063 0.000 1.141 13 E HN 0.110 nan 8.360 nan 0.000 0.433 14 R N 1.204 121.758 120.500 0.090 0.000 2.686 14 R HA 0.319 4.660 4.340 0.001 0.000 0.286 14 R C -0.689 175.646 176.300 0.058 0.000 0.969 14 R CA -0.865 55.253 56.100 0.029 0.000 0.898 14 R CB 1.715 31.978 30.300 -0.061 0.000 1.183 14 R HN 0.468 nan 8.270 nan 0.000 0.456 15 R N 2.162 122.653 120.500 -0.016 0.000 2.248 15 R HA 0.127 4.467 4.340 0.001 0.000 0.328 15 R C -0.106 176.190 176.300 -0.005 0.000 1.067 15 R CA 0.337 56.464 56.100 0.045 0.000 0.924 15 R CB 0.301 30.630 30.300 0.048 0.000 1.013 15 R HN 0.622 nan 8.270 nan 0.000 0.454 16 Y N 2.864 123.199 120.300 0.058 0.000 2.497 16 Y HA 0.300 4.850 4.550 -0.001 0.000 0.265 16 Y C 1.320 177.366 175.900 0.244 0.000 1.111 16 Y CA 0.818 59.005 58.100 0.145 0.000 1.288 16 Y CB 1.440 39.992 38.460 0.153 0.000 1.082 16 Y HN 0.866 nan 8.280 nan 0.000 0.536 17 G N -1.246 107.806 108.800 0.422 0.000 2.435 17 G HA2 0.342 4.303 3.960 0.001 0.000 0.228 17 G HA3 0.342 4.303 3.960 0.001 0.000 0.228 17 G C -1.314 173.761 174.900 0.293 0.000 1.198 17 G CA -0.642 44.638 45.100 0.299 0.000 0.948 17 G HN -0.221 nan 8.290 nan 0.000 0.487 18 T N -0.407 114.273 114.554 0.211 0.000 2.893 18 T HA 0.568 4.919 4.350 0.001 0.000 0.293 18 T C -0.691 174.108 174.700 0.165 0.000 1.027 18 T CA -0.224 62.000 62.100 0.205 0.000 0.988 18 T CB 1.405 70.359 68.868 0.144 0.000 1.043 18 T HN 0.773 nan 8.240 nan 0.000 0.461 19 c N 2.743 121.494 118.600 0.252 0.000 2.376 19 c HA 0.670 5.241 4.570 0.001 0.000 0.335 19 c C 0.200 174.468 174.090 0.297 0.000 1.229 19 c CA -1.009 55.437 56.329 0.193 0.000 1.867 19 c CB -0.433 42.169 42.510 0.153 0.000 2.319 19 c HN 0.779 nan 8.230 nan 0.000 0.515 20 I N 2.960 123.654 120.570 0.205 0.000 2.330 20 I HA 0.351 4.522 4.170 0.001 0.000 0.289 20 I C -0.807 175.468 176.117 0.264 0.000 1.001 20 I CA -0.131 61.315 61.300 0.244 0.000 1.193 20 I CB 0.548 38.628 38.000 0.135 0.000 1.345 20 I HN 0.651 nan 8.210 nan 0.000 0.461 21 Y N 6.232 126.660 120.300 0.213 0.000 2.298 21 Y HA 0.224 4.775 4.550 0.001 0.000 0.322 21 Y C -0.266 175.799 175.900 0.275 0.000 1.138 21 Y CA -0.979 57.176 58.100 0.092 0.000 1.127 21 Y CB 0.963 39.240 38.460 -0.306 0.000 1.178 21 Y HN 0.573 nan 8.280 nan 0.000 0.428 22 Q N 4.496 124.081 119.800 -0.358 0.000 2.453 22 Q HA -0.207 4.134 4.340 0.001 0.000 0.294 22 Q C 1.045 176.995 176.000 -0.083 0.000 1.295 22 Q CA 1.689 57.274 55.803 -0.362 0.000 0.853 22 Q CB -1.630 26.643 28.738 -0.775 0.000 1.193 22 Q HN 1.697 nan 8.270 nan 0.000 0.461 23 G N -2.315 106.487 108.800 0.004 0.000 2.162 23 G HA2 -0.191 3.770 3.960 0.001 0.000 0.260 23 G HA3 -0.191 3.770 3.960 0.001 0.000 0.260 23 G C 0.186 175.117 174.900 0.050 0.000 0.976 23 G CA 0.498 45.614 45.100 0.026 0.000 0.655 23 G HN 1.245 nan 8.290 nan 0.000 0.533 24 A N -0.767 122.135 122.820 0.135 0.000 2.430 24 A HA 0.892 5.213 4.320 0.001 0.000 0.300 24 A C -0.295 177.375 177.584 0.144 0.000 1.124 24 A CA -0.721 51.341 52.037 0.041 0.000 0.766 24 A CB 1.336 20.234 19.000 -0.170 0.000 1.328 24 A HN 0.709 nan 8.150 nan 0.000 0.424 25 L N 0.593 121.784 121.223 -0.052 0.000 2.309 25 L HA 0.553 4.893 4.340 0.001 0.000 0.282 25 L C -1.200 175.625 176.870 -0.074 0.000 1.036 25 L CA -0.240 54.645 54.840 0.076 0.000 0.806 25 L CB 1.159 43.237 42.059 0.032 0.000 1.220 25 L HN 0.801 nan 8.230 nan 0.000 0.429 26 W N 1.169 122.535 121.300 0.110 0.000 2.962 26 W HA 0.678 5.336 4.660 -0.004 0.000 0.341 26 W C -0.308 176.290 176.519 0.131 0.000 1.155 26 W CA -0.754 56.665 57.345 0.123 0.000 1.165 26 W CB 1.558 31.110 29.460 0.154 0.000 1.435 26 W HN 0.411 nan 8.180 nan 0.000 0.546 27 A N 2.129 125.164 122.820 0.359 0.000 2.409 27 A HA 0.469 4.790 4.320 0.001 0.000 0.262 27 A C -1.268 176.524 177.584 0.347 0.000 1.113 27 A CA -0.247 51.961 52.037 0.285 0.000 0.790 27 A CB -0.121 18.995 19.000 0.193 0.000 1.046 27 A HN 0.541 nan 8.150 nan 0.000 0.496 28 F N 3.623 123.676 119.950 0.172 0.000 2.404 28 F HA 0.510 5.041 4.527 0.007 0.000 0.358 28 F C -0.367 175.533 175.800 0.167 0.000 1.120 28 F CA -1.191 56.890 58.000 0.136 0.000 1.144 28 F CB 0.460 39.522 39.000 0.104 0.000 1.133 28 F HN 0.502 nan 8.300 nan 0.000 0.495 29 c N 5.573 123.983 118.600 -0.317 0.000 2.408 29 c HA 0.765 5.336 4.570 0.001 0.000 0.321 29 c C -0.431 173.461 174.090 -0.329 0.000 1.245 29 c CA -0.846 55.386 56.329 -0.162 0.000 1.523 29 c CB -0.126 42.404 42.510 0.033 0.000 2.178 29 c HN 0.996 nan 8.230 nan 0.000 0.488 30 c N 0.000 118.499 118.600 -0.168 0.000 2.653 30 c HA 0.000 4.571 4.570 0.001 0.000 0.325 30 c CA 0.000 56.178 56.329 -0.252 0.000 1.963 30 c CB 0.000 42.121 42.510 -0.648 0.000 2.134 30 c HN 0.000 nan 8.230 nan 0.000 0.568