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 3bim_1_O DATA FIRST_RESID 498 DATA SEQUENCE RSEIISTAPS SWVVPGP 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 498 R HA 0.000 nan 4.340 nan 0.000 0.208 498 R C 0.000 176.301 176.300 0.002 0.000 0.893 498 R CA 0.000 56.101 56.100 0.002 0.000 0.921 498 R CB 0.000 30.301 30.300 0.001 0.000 0.687 499 S N 1.065 116.766 115.700 0.002 0.000 2.714 499 S HA 0.143 4.613 4.470 -0.000 0.000 0.297 499 S C -1.831 172.770 174.600 0.003 0.000 0.993 499 S CA -0.697 57.504 58.200 0.002 0.000 0.844 499 S CB 0.721 63.922 63.200 0.002 0.000 1.043 499 S HN 0.353 nan 8.310 nan 0.000 0.457 500 E N 2.621 122.822 120.200 0.003 0.000 2.257 500 E HA 0.480 4.830 4.350 -0.000 0.000 0.278 500 E C 0.173 176.775 176.600 0.003 0.000 1.049 500 E CA -0.329 56.073 56.400 0.003 0.000 0.876 500 E CB 0.202 29.904 29.700 0.003 0.000 1.035 500 E HN 0.559 nan 8.360 nan 0.000 0.419 501 I N 1.885 122.457 120.570 0.004 0.000 2.664 501 I HA 0.460 4.630 4.170 -0.000 0.000 0.308 501 I C -0.802 175.318 176.117 0.004 0.000 0.984 501 I CA -0.689 60.614 61.300 0.004 0.000 1.213 501 I CB 0.755 38.757 38.000 0.004 0.000 1.379 501 I HN 0.532 nan 8.210 nan 0.000 0.501 502 I N 4.424 124.997 120.570 0.004 0.000 2.562 502 I HA 0.456 4.626 4.170 -0.000 0.000 0.301 502 I C -0.407 175.713 176.117 0.005 0.000 1.003 502 I CA -0.456 60.847 61.300 0.005 0.000 1.127 502 I CB 1.860 39.862 38.000 0.004 0.000 1.304 502 I HN 0.674 nan 8.210 nan 0.000 0.446 503 S N 2.420 118.123 115.700 0.006 0.000 2.619 503 S HA 0.334 4.804 4.470 -0.000 0.000 0.280 503 S C 0.047 174.651 174.600 0.007 0.000 1.150 503 S CA -0.499 57.705 58.200 0.007 0.000 0.978 503 S CB 1.511 64.716 63.200 0.008 0.000 1.041 503 S HN 0.631 nan 8.310 nan 0.000 0.485 504 T N 3.358 117.916 114.554 0.006 0.000 3.219 504 T HA 0.301 4.651 4.350 -0.000 0.000 0.249 504 T C 0.725 175.429 174.700 0.007 0.000 1.099 504 T CA 0.383 62.486 62.100 0.006 0.000 0.988 504 T CB -0.320 68.551 68.868 0.004 0.000 0.999 504 T HN 0.825 nan 8.240 nan 0.000 0.550 505 A N 3.284 126.109 122.820 0.009 0.000 2.484 505 A HA 0.454 4.774 4.320 -0.000 0.000 0.268 505 A C -1.773 175.818 177.584 0.013 0.000 1.114 505 A CA -1.129 50.915 52.037 0.011 0.000 0.780 505 A CB -0.248 18.761 19.000 0.014 0.000 1.061 505 A HN 0.212 nan 8.150 nan 0.000 0.505 506 P HA 0.197 nan 4.420 nan 0.000 0.271 506 P C 0.268 177.580 177.300 0.019 0.000 1.233 506 P CA -0.285 62.821 63.100 0.009 0.000 0.789 506 P CB 0.557 32.258 31.700 0.002 0.000 0.951 507 S N 0.050 115.763 115.700 0.022 0.000 2.580 507 S HA 0.167 4.637 4.470 -0.000 0.000 0.274 507 S C 1.290 175.918 174.600 0.046 0.000 1.329 507 S CA 0.182 58.410 58.200 0.047 0.000 1.036 507 S CB 0.173 63.409 63.200 0.061 0.000 0.919 507 S HN 0.493 nan 8.310 nan 0.000 0.515 508 S N 4.394 120.146 115.700 0.087 0.000 2.478 508 S HA 0.062 4.532 4.470 -0.000 0.000 0.222 508 S C 0.533 175.226 174.600 0.155 0.000 1.008 508 S CA -0.604 57.652 58.200 0.094 0.000 0.928 508 S CB -0.258 63.003 63.200 0.101 0.000 0.781 508 S HN 0.822 nan 8.310 nan 0.000 0.518 509 W N 2.351 123.651 121.300 -0.000 0.000 2.322 509 W HA 0.549 5.209 4.660 -0.000 0.000 0.307 509 W C -1.853 174.666 176.519 -0.000 0.000 1.220 509 W CA -0.705 56.640 57.345 -0.000 0.000 1.210 509 W CB 1.170 30.630 29.460 -0.000 0.000 1.223 509 W HN -0.076 nan 8.180 nan 0.000 0.511 510 V N 7.639 126.924 119.914 -1.049 0.000 2.524 510 V HA 0.054 4.174 4.120 -0.000 0.000 0.297 510 V C 0.080 175.377 176.094 -1.330 0.000 1.035 510 V CA -0.907 60.835 62.300 -0.930 0.000 0.867 510 V CB 1.428 32.994 31.823 -0.429 0.000 1.004 510 V HN 0.336 nan 8.190 nan 0.000 0.426 511 V N 7.829 127.095 119.914 -1.081 0.000 2.557 511 V HA 0.058 4.178 4.120 -0.000 0.000 0.301 511 V C -1.386 174.492 176.094 -0.360 0.000 1.026 511 V CA -0.601 61.325 62.300 -0.623 0.000 1.137 511 V CB 0.161 31.863 31.823 -0.201 0.000 0.917 511 V HN 0.778 nan 8.190 nan 0.000 0.484 512 P HA 0.115 nan 4.420 nan 0.000 0.270 512 P C 0.765 178.023 177.300 -0.069 0.000 1.216 512 P CA 0.271 63.312 63.100 -0.098 0.000 0.788 512 P CB 0.483 32.184 31.700 0.002 0.000 0.883 513 G N -0.263 108.507 108.800 -0.051 0.000 3.441 513 G HA2 0.229 4.189 3.960 -0.000 0.000 0.263 513 G HA3 0.229 4.189 3.960 -0.000 0.000 0.263 513 G C -1.402 173.487 174.900 -0.019 0.000 1.014 513 G CA -0.158 44.920 45.100 -0.037 0.000 0.833 513 G HN 0.501 nan 8.290 nan 0.000 0.514 514 P HA 0.000 nan 4.420 nan 0.000 0.000 514 P CA 0.000 63.097 63.100 -0.004 0.000 0.000 514 P CB 0.000 31.700 31.700 0.000 0.000 0.000