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_N DATA FIRST_RESID 499 DATA SEQUENCE SEIISTAPSS WVVPGP 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 499 S HA 0.000 nan 4.470 nan 0.000 0.327 499 S C 0.000 174.601 174.600 0.002 0.000 1.055 499 S CA 0.000 58.201 58.200 0.002 0.000 1.107 499 S CB 0.000 63.201 63.200 0.002 0.000 0.593 500 E N 3.386 123.587 120.200 0.003 0.000 2.029 500 E HA 0.497 4.847 4.350 -0.000 0.000 0.276 500 E C -0.277 176.325 176.600 0.003 0.000 1.163 500 E CA -0.242 56.160 56.400 0.003 0.000 0.909 500 E CB 0.334 30.036 29.700 0.003 0.000 1.046 500 E HN 0.370 nan 8.360 nan 0.000 0.406 501 I N 3.660 124.232 120.570 0.004 0.000 2.525 501 I HA 0.397 4.567 4.170 -0.000 0.000 0.301 501 I C -1.136 174.983 176.117 0.004 0.000 0.992 501 I CA -1.423 59.879 61.300 0.004 0.000 1.162 501 I CB 1.205 39.207 38.000 0.004 0.000 1.332 501 I HN 0.615 nan 8.210 nan 0.000 0.458 502 I N 5.626 126.199 120.570 0.004 0.000 2.353 502 I HA 0.355 4.525 4.170 -0.000 0.000 0.293 502 I C -0.060 176.061 176.117 0.005 0.000 0.992 502 I CA 0.411 61.714 61.300 0.005 0.000 1.268 502 I CB 1.305 39.307 38.000 0.004 0.000 1.387 502 I HN 0.538 nan 8.210 nan 0.000 0.478 503 S N 3.464 119.167 115.700 0.007 0.000 2.454 503 S HA 0.389 4.859 4.470 -0.000 0.000 0.306 503 S C 0.728 175.333 174.600 0.008 0.000 1.100 503 S CA -0.429 57.775 58.200 0.007 0.000 1.087 503 S CB 1.070 64.276 63.200 0.009 0.000 1.019 503 S HN 0.698 nan 8.310 nan 0.000 0.480 504 T N 3.568 118.126 114.554 0.007 0.000 3.081 504 T HA 0.287 4.636 4.350 -0.000 0.000 0.250 504 T C 0.769 175.474 174.700 0.008 0.000 1.100 504 T CA 0.429 62.533 62.100 0.006 0.000 1.038 504 T CB -0.210 68.661 68.868 0.005 0.000 0.962 504 T HN 0.806 nan 8.240 nan 0.000 0.516 505 A N 3.979 126.805 122.820 0.010 0.000 2.548 505 A HA 0.376 4.696 4.320 -0.000 0.000 0.247 505 A C -1.594 175.999 177.584 0.014 0.000 1.067 505 A CA -0.999 51.046 52.037 0.013 0.000 0.757 505 A CB -0.201 18.808 19.000 0.016 0.000 0.996 505 A HN 0.239 nan 8.150 nan 0.000 0.504 506 P HA 0.144 nan 4.420 nan 0.000 0.272 506 P C 0.187 177.501 177.300 0.024 0.000 1.223 506 P CA -0.293 62.815 63.100 0.012 0.000 0.784 506 P CB 0.724 32.427 31.700 0.005 0.000 0.923 507 S N 0.577 116.294 115.700 0.029 0.000 2.558 507 S HA 0.027 4.497 4.470 -0.000 0.000 0.288 507 S C 1.521 176.158 174.600 0.062 0.000 1.318 507 S CA 0.178 58.412 58.200 0.057 0.000 1.056 507 S CB -0.041 63.198 63.200 0.066 0.000 0.853 507 S HN 0.558 nan 8.310 nan 0.000 0.505 508 S N 4.669 120.430 115.700 0.102 0.000 2.501 508 S HA 0.054 4.524 4.470 -0.000 0.000 0.220 508 S C 0.443 175.158 174.600 0.191 0.000 0.997 508 S CA -0.505 57.763 58.200 0.112 0.000 0.919 508 S CB -0.126 63.137 63.200 0.105 0.000 0.778 508 S HN 0.804 nan 8.310 nan 0.000 0.523 509 W N 1.931 123.231 121.300 -0.000 0.000 2.361 509 W HA 0.602 5.262 4.660 -0.000 0.000 0.309 509 W C -1.957 174.562 176.519 -0.000 0.000 1.122 509 W CA -0.901 56.444 57.345 -0.000 0.000 1.208 509 W CB 1.453 30.913 29.460 -0.000 0.000 1.246 509 W HN -0.127 nan 8.180 nan 0.000 0.490 510 V N 7.306 126.671 119.914 -0.915 0.000 2.482 510 V HA 0.095 4.215 4.120 -0.000 0.000 0.295 510 V C 0.032 175.350 176.094 -1.293 0.000 1.026 510 V CA -0.847 60.929 62.300 -0.873 0.000 0.856 510 V CB 1.610 33.188 31.823 -0.408 0.000 1.001 510 V HN 0.346 nan 8.190 nan 0.000 0.424 511 V N 8.536 127.826 119.914 -1.039 0.000 2.493 511 V HA 0.108 4.228 4.120 -0.000 0.000 0.292 511 V C -1.279 174.597 176.094 -0.364 0.000 1.016 511 V CA -0.767 61.154 62.300 -0.631 0.000 1.097 511 V CB 0.494 32.181 31.823 -0.228 0.000 0.947 511 V HN 0.786 nan 8.190 nan 0.000 0.479 512 P HA 0.173 nan 4.420 nan 0.000 0.269 512 P C 0.642 177.895 177.300 -0.079 0.000 1.209 512 P CA -0.038 62.984 63.100 -0.131 0.000 0.776 512 P CB 1.143 32.813 31.700 -0.050 0.000 0.876 513 G N 1.444 110.205 108.800 -0.064 0.000 3.062 513 G HA2 0.178 4.138 3.960 -0.000 0.000 0.228 513 G HA3 0.178 4.138 3.960 -0.000 0.000 0.228 513 G C -1.116 173.769 174.900 -0.025 0.000 1.094 513 G CA -0.121 44.953 45.100 -0.044 0.000 0.782 513 G HN 0.448 nan 8.290 nan 0.000 0.541 514 P HA 0.000 nan 4.420 nan 0.000 0.216 514 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 514 P CB 0.000 31.695 31.700 -0.008 0.000 0.726