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 1aft_1_A DATA FIRST_RESID 1 DATA SEQUENCE FTLDADF 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 F HA 0.000 4.538 4.527 0.019 0.000 0.279 1 F C 0.000 175.817 175.800 0.029 0.000 0.967 1 F CA 0.000 58.013 58.000 0.022 0.000 1.383 1 F CB 0.000 39.015 39.000 0.025 0.000 1.145 2 T N 1.339 115.536 114.554 -0.595 0.000 3.350 2 T HA 0.181 4.571 4.350 -0.197 -0.159 0.246 2 T C -0.320 174.037 174.700 -0.572 0.000 1.284 2 T CA -0.884 60.977 62.100 -0.398 0.000 1.329 2 T CB 0.420 69.241 68.868 -0.078 0.000 1.033 2 T HN 0.053 7.406 8.240 -1.478 0.000 0.632 3 L N 1.898 122.793 121.223 -0.547 0.000 2.968 3 L HA 0.223 4.326 4.340 -0.394 0.000 0.235 3 L C -1.260 175.495 176.870 -0.191 0.000 1.323 3 L CA -0.557 54.056 54.840 -0.378 0.000 1.159 3 L CB -2.400 39.481 42.059 -0.296 0.000 1.523 3 L HN 0.173 8.118 8.230 -0.475 0.000 0.468 4 D N 0.930 121.237 120.400 -0.155 0.000 2.680 4 D HA -0.000 4.601 4.640 -0.064 0.000 0.295 4 D C 0.481 176.765 176.300 -0.026 0.000 1.097 4 D CA 1.139 55.097 54.000 -0.071 0.000 0.952 4 D CB 1.393 42.163 40.800 -0.051 0.000 1.491 4 D HN -0.229 7.856 8.370 -0.191 0.170 0.486 5 A N -1.307 121.518 122.820 0.008 0.000 1.909 5 A HA 0.048 4.465 4.320 0.161 0.000 0.209 5 A C -0.160 177.462 177.584 0.064 0.000 1.247 5 A CA 0.914 53.048 52.037 0.161 0.000 0.660 5 A CB 1.737 20.918 19.000 0.302 0.000 0.910 5 A HN -0.360 7.770 8.150 -0.034 0.000 0.465 6 D N -5.856 114.550 120.400 0.010 0.000 1.798 6 D HA -0.198 4.382 4.640 -0.181 -0.049 0.257 6 D C -1.076 175.303 176.300 0.132 0.000 0.691 6 D CA 0.889 54.822 54.000 -0.112 0.000 1.306 6 D CB -0.277 40.306 40.800 -0.361 0.000 1.429 6 D HN 0.050 8.427 8.370 0.012 0.000 0.772 7 F N 0.000 119.970 119.950 0.034 0.000 2.286 7 F HA 0.000 4.615 4.527 0.147 0.000 0.279 7 F CA 0.000 58.048 58.000 0.079 0.000 1.383 7 F CB 0.000 39.034 39.000 0.057 0.000 1.145 7 F HN 0.000 8.503 8.300 0.488 0.090 0.574