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_A 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 4.875 4.740 0.226 0.000 0.220 1 N C 0.000 175.646 175.510 0.226 0.000 1.280 1 N CA 0.000 53.166 53.050 0.194 0.000 0.885 1 N CB 0.000 38.538 38.487 0.085 0.000 1.341 2 F N 1.978 121.928 119.950 -0.000 0.000 2.427 2 F HA 0.284 4.811 4.527 -0.000 0.000 0.346 2 F C 0.666 176.466 175.800 -0.000 0.000 1.120 2 F CA -0.485 57.515 58.000 -0.000 0.000 1.033 2 F CB 1.281 40.281 39.000 -0.000 0.000 1.126 2 F HN 0.239 8.790 8.300 0.417 0.000 0.462 3 G N 1.728 110.557 108.800 0.048 0.000 2.643 3 G HA2 0.194 4.194 3.960 0.066 0.000 0.305 3 G HA3 0.194 4.160 3.960 0.011 0.000 0.305 3 G C -1.912 172.997 174.900 0.016 0.000 1.387 3 G CA 0.095 45.217 45.100 0.037 0.000 0.982 3 G HN 0.234 8.478 8.290 -0.077 0.000 0.501 4 A N 4.090 126.930 122.820 0.033 0.000 2.455 4 A HA 0.315 4.640 4.320 0.007 0.000 0.300 4 A C -1.192 176.402 177.584 0.018 0.000 1.040 4 A CA -0.071 51.980 52.037 0.023 0.000 0.697 4 A CB 1.715 20.741 19.000 0.044 0.000 1.265 4 A HN 0.093 8.268 8.150 0.042 0.000 0.407 5 I N 1.724 122.299 120.570 0.009 0.000 2.534 5 I HA 0.213 4.389 4.170 0.011 0.000 0.288 5 I C -1.139 174.981 176.117 0.006 0.000 1.077 5 I CA -0.034 61.271 61.300 0.008 0.000 1.051 5 I CB 1.392 39.394 38.000 0.003 0.000 1.234 5 I HN 0.124 8.337 8.210 0.005 0.000 0.425 6 L N 6.783 128.010 121.223 0.008 0.000 2.356 6 L HA 0.387 4.730 4.340 0.005 0.000 0.277 6 L C -0.071 176.802 176.870 0.005 0.000 0.996 6 L CA -0.253 54.591 54.840 0.006 0.000 0.822 6 L CB 0.782 42.846 42.059 0.008 0.000 1.256 6 L HN 0.174 8.409 8.230 0.009 0.000 0.413 7 S N 0.000 115.702 115.700 0.003 0.000 2.498 7 S HA 0.000 4.472 4.470 0.003 0.000 0.327 7 S CA 0.000 58.202 58.200 0.003 0.000 1.107 7 S CB 0.000 63.201 63.200 0.002 0.000 0.593 7 S HN 0.000 8.312 8.310 0.003 0.000 0.517