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 2kib_1_F DATA FIRST_RESID 1 DATA SEQUENCE NFGAILS 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 N HA 0.000 4.789 4.740 0.082 0.000 0.220 1 N C 0.000 175.615 175.510 0.175 0.000 1.280 1 N CA 0.000 53.107 53.050 0.095 0.000 0.885 1 N CB 0.000 38.521 38.487 0.056 0.000 1.341 2 F N 3.272 123.222 119.950 -0.000 0.000 2.547 2 F HA 0.307 4.834 4.527 -0.000 0.000 0.316 2 F C -0.748 175.052 175.800 -0.000 0.000 1.121 2 F CA -0.058 57.942 58.000 -0.000 0.000 0.911 2 F CB 1.498 40.498 39.000 -0.000 0.000 1.179 2 F HN 0.094 8.505 8.300 0.185 0.000 0.443 3 G N 3.689 111.997 108.800 -0.820 0.000 2.566 3 G HA2 0.164 3.749 3.960 -0.625 0.000 0.311 3 G HA3 0.164 3.895 3.960 -0.382 0.000 0.311 3 G C -2.097 172.274 174.900 -0.881 0.000 1.322 3 G CA -0.158 44.514 45.100 -0.713 0.000 0.969 3 G HN 0.093 8.049 8.290 -0.557 0.000 0.490 4 A N 3.454 125.888 122.820 -0.644 0.000 2.427 4 A HA 0.309 4.462 4.320 -0.277 0.000 0.298 4 A C -0.911 176.570 177.584 -0.172 0.000 1.036 4 A CA -0.209 51.611 52.037 -0.362 0.000 0.701 4 A CB 1.773 20.612 19.000 -0.269 0.000 1.250 4 A HN 0.051 7.891 8.150 -0.516 0.000 0.412 5 I N 2.025 122.537 120.570 -0.098 0.000 2.436 5 I HA 0.244 4.378 4.170 -0.061 0.000 0.289 5 I C -0.907 175.193 176.117 -0.028 0.000 1.010 5 I CA -1.058 60.206 61.300 -0.059 0.000 1.098 5 I CB 0.854 38.822 38.000 -0.054 0.000 1.266 5 I HN 0.172 8.331 8.210 -0.085 0.000 0.434 6 L N 6.384 127.596 121.223 -0.019 0.000 2.313 6 L HA 0.392 4.731 4.340 -0.001 0.000 0.283 6 L C -0.333 176.534 176.870 -0.006 0.000 1.013 6 L CA -0.044 54.793 54.840 -0.005 0.000 0.816 6 L CB 0.689 42.750 42.059 0.002 0.000 1.236 6 L HN 0.308 8.524 8.230 -0.023 0.000 0.419 7 S N 0.000 115.698 115.700 -0.003 0.000 2.498 7 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 7 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 7 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 7 S HN 0.000 8.310 8.310 -0.001 0.000 0.517