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 3gd1_1_Z DATA FIRST_RESID 371 DATA SEQUENCE TNLIELDA 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 371 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 371 T C 0.000 174.700 174.700 -0.000 0.000 1.109 371 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 371 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 372 N N 3.086 121.786 118.700 -0.000 0.000 2.104 372 N HA 0.235 4.975 4.740 -0.000 0.000 0.227 372 N C 1.350 176.860 175.510 -0.000 0.000 1.321 372 N CA 0.128 53.178 53.050 -0.000 0.000 0.877 372 N CB 0.574 39.061 38.487 -0.000 0.000 1.117 372 N HN 0.720 9.100 8.380 -0.000 0.000 0.486 373 L N 0.315 121.538 121.223 -0.000 0.000 5.188 373 L HA -0.212 4.128 4.340 -0.000 0.000 0.431 373 L C -0.134 176.736 176.870 -0.000 0.000 1.017 373 L CA 0.924 55.764 54.840 -0.000 0.000 1.195 373 L CB -1.009 41.050 42.059 -0.000 0.000 1.860 373 L HN 0.243 8.473 8.230 -0.000 0.000 0.691 374 I N -0.634 119.936 120.570 -0.000 0.000 2.750 374 I HA 0.261 4.431 4.170 -0.000 0.000 0.284 374 I C -0.845 175.272 176.117 -0.000 0.000 1.498 374 I CA -0.339 60.961 61.300 -0.000 0.000 1.078 374 I CB 1.285 39.285 38.000 -0.000 0.000 1.423 374 I HN 0.061 8.271 8.210 -0.000 0.000 0.423 375 E N 6.286 126.486 120.200 -0.000 0.000 2.393 375 E HA 0.677 5.027 4.350 -0.000 0.000 0.265 375 E C -1.745 174.855 176.600 -0.000 0.000 0.941 375 E CA -1.073 55.327 56.400 -0.000 0.000 0.801 375 E CB 2.727 32.427 29.700 -0.000 0.000 1.313 375 E HN 0.302 8.662 8.360 -0.000 0.000 0.435 376 L N 1.497 122.720 121.223 -0.000 0.000 2.381 376 L HA 0.418 4.758 4.340 -0.000 0.000 0.274 376 L C -1.260 175.610 176.870 -0.000 0.000 0.988 376 L CA -0.381 54.459 54.840 -0.000 0.000 0.824 376 L CB 1.130 43.189 42.059 -0.000 0.000 1.263 376 L HN 0.475 8.705 8.230 -0.000 0.000 0.410 377 D N 1.675 122.075 120.400 -0.000 0.000 10.684 377 D HA 0.348 4.988 4.640 -0.000 0.000 0.325 377 D C -0.558 175.742 176.300 -0.000 0.000 3.125 377 D CA 1.322 55.322 54.000 -0.000 0.000 2.753 377 D CB -0.235 40.565 40.800 -0.000 0.000 1.213 377 D HN 1.080 9.450 8.370 -0.000 0.000 0.939 378 A N 0.000 122.820 122.820 -0.000 0.000 2.254 378 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 378 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 378 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 378 A HN 0.000 8.150 8.150 -0.000 0.000 0.486