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_J 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 0.002 0.000 0.687 499 S N 1.613 117.315 115.700 0.002 0.000 2.585 499 S HA 0.137 4.607 4.470 0.000 0.000 0.273 499 S C -0.186 174.416 174.600 0.002 0.000 1.339 499 S CA -0.159 58.043 58.200 0.002 0.000 1.028 499 S CB 0.643 63.844 63.200 0.002 0.000 0.906 499 S HN 0.577 nan 8.310 nan 0.000 0.528 500 E N 3.071 123.272 120.200 0.002 0.000 2.014 500 E HA 0.468 4.818 4.350 0.000 0.000 0.275 500 E C -0.550 176.052 176.600 0.003 0.000 0.997 500 E CA -0.520 55.882 56.400 0.003 0.000 0.804 500 E CB 0.405 30.106 29.700 0.003 0.000 1.090 500 E HN 0.459 nan 8.360 nan 0.000 0.401 501 I N 2.924 123.496 120.570 0.004 0.000 2.509 501 I HA 0.555 4.725 4.170 0.000 0.000 0.293 501 I C -1.534 174.586 176.117 0.004 0.000 1.020 501 I CA -1.072 60.230 61.300 0.004 0.000 1.088 501 I CB 1.188 39.190 38.000 0.004 0.000 1.267 501 I HN 0.630 nan 8.210 nan 0.000 0.430 502 I N 5.898 126.470 120.570 0.004 0.000 2.412 502 I HA 0.489 4.659 4.170 0.000 0.000 0.296 502 I C -0.155 175.965 176.117 0.006 0.000 0.987 502 I CA -0.134 61.169 61.300 0.005 0.000 1.180 502 I CB 1.883 39.886 38.000 0.004 0.000 1.340 502 I HN 0.702 nan 8.210 nan 0.000 0.455 503 S N 2.942 118.646 115.700 0.007 0.000 2.513 503 S HA 0.413 4.883 4.470 0.000 0.000 0.299 503 S C 0.262 174.867 174.600 0.008 0.000 1.087 503 S CA -0.384 57.820 58.200 0.008 0.000 1.012 503 S CB 1.620 64.826 63.200 0.009 0.000 1.044 503 S HN 0.654 nan 8.310 nan 0.000 0.485 504 T N 3.038 117.596 114.554 0.007 0.000 3.069 504 T HA 0.381 4.731 4.350 0.000 0.000 0.252 504 T C 0.552 175.257 174.700 0.008 0.000 1.053 504 T CA 0.236 62.340 62.100 0.007 0.000 0.964 504 T CB -0.272 68.599 68.868 0.005 0.000 1.005 504 T HN 0.814 nan 8.240 nan 0.000 0.532 505 A N 3.550 126.377 122.820 0.010 0.000 2.524 505 A HA 0.438 4.758 4.320 0.000 0.000 0.250 505 A C -1.943 175.649 177.584 0.015 0.000 1.078 505 A CA -0.917 51.128 52.037 0.013 0.000 0.761 505 A CB -0.172 18.837 19.000 0.016 0.000 1.012 505 A HN 0.227 nan 8.150 nan 0.000 0.500 506 P HA 0.189 nan 4.420 nan 0.000 0.275 506 P C 0.210 177.523 177.300 0.023 0.000 1.228 506 P CA -0.311 62.796 63.100 0.012 0.000 0.786 506 P CB 0.726 32.428 31.700 0.004 0.000 0.927 507 S N 1.039 116.756 115.700 0.029 0.000 2.558 507 S HA 0.017 4.487 4.470 0.000 0.000 0.291 507 S C 1.448 176.081 174.600 0.056 0.000 1.306 507 S CA 0.273 58.506 58.200 0.055 0.000 1.056 507 S CB -0.065 63.177 63.200 0.070 0.000 0.836 507 S HN 0.524 nan 8.310 nan 0.000 0.504 508 S N 4.941 120.696 115.700 0.093 0.000 2.470 508 S HA 0.021 4.492 4.470 0.000 0.000 0.225 508 S C 0.590 175.289 174.600 0.166 0.000 1.006 508 S CA -0.443 57.818 58.200 0.101 0.000 0.934 508 S CB -0.212 63.053 63.200 0.108 0.000 0.778 508 S HN 0.826 nan 8.310 nan 0.000 0.517 509 W N 2.758 124.058 121.300 -0.000 0.000 2.437 509 W HA 0.530 5.190 4.660 -0.000 0.000 0.312 509 W C -1.705 174.814 176.519 -0.000 0.000 1.242 509 W CA -0.666 56.679 57.345 -0.000 0.000 1.340 509 W CB 0.942 30.402 29.460 -0.000 0.000 1.327 509 W HN -0.089 nan 8.180 nan 0.000 0.476 510 V N 7.514 126.888 119.914 -0.901 0.000 2.487 510 V HA 0.127 4.247 4.120 0.000 0.000 0.298 510 V C 0.195 175.522 176.094 -1.279 0.000 1.028 510 V CA -0.923 60.866 62.300 -0.851 0.000 0.860 510 V CB 1.593 33.160 31.823 -0.426 0.000 0.991 510 V HN 0.264 nan 8.190 nan 0.000 0.427 511 V N 8.034 127.403 119.914 -0.908 0.000 2.540 511 V HA 0.102 4.222 4.120 0.000 0.000 0.297 511 V C -1.443 174.430 176.094 -0.369 0.000 1.024 511 V CA -0.757 61.205 62.300 -0.562 0.000 1.105 511 V CB 0.613 32.337 31.823 -0.165 0.000 0.938 511 V HN 0.816 nan 8.190 nan 0.000 0.482 512 P HA 0.158 nan 4.420 nan 0.000 0.270 512 P C 0.721 177.974 177.300 -0.078 0.000 1.223 512 P CA -0.049 62.970 63.100 -0.134 0.000 0.785 512 P CB 0.736 32.411 31.700 -0.041 0.000 0.923 513 G N 0.451 109.214 108.800 -0.062 0.000 3.159 513 G HA2 0.128 4.088 3.960 0.000 0.000 0.232 513 G HA3 0.128 4.088 3.960 0.000 0.000 0.232 513 G C -0.947 173.940 174.900 -0.022 0.000 1.116 513 G CA -0.119 44.956 45.100 -0.043 0.000 0.767 513 G HN 0.525 nan 8.290 nan 0.000 0.547 514 P HA 0.000 nan 4.420 nan 0.000 0.000 514 P CA 0.000 63.095 63.100 -0.008 0.000 0.000 514 P CB 0.000 31.699 31.700 -0.002 0.000 0.000