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 3maz_1_B DATA FIRST_RESID 134 DATA SEQUENCE NSXENVLIAK 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 134 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 134 N C 0.000 175.510 175.510 -0.000 0.000 1.280 134 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 134 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 138 N N -1.165 117.535 118.700 -0.000 0.000 2.240 138 N HA 0.278 5.018 4.740 -0.000 0.000 0.240 138 N C -0.814 174.696 175.510 -0.000 0.000 1.277 138 N CA -0.132 52.918 53.050 -0.000 0.000 0.873 138 N CB 1.122 39.609 38.487 -0.000 0.000 1.222 138 N HN 0.023 8.403 8.380 -0.000 0.000 0.507 139 V N 1.620 121.534 119.914 -0.000 0.000 2.577 139 V HA 0.382 4.502 4.120 -0.000 0.000 0.303 139 V C -0.421 175.673 176.094 -0.000 0.000 1.042 139 V CA -0.670 61.630 62.300 -0.000 0.000 0.872 139 V CB 2.214 34.037 31.823 -0.000 0.000 0.998 139 V HN 0.223 8.413 8.190 -0.000 0.000 0.423 140 L N 5.344 126.567 121.223 -0.000 0.000 2.289 140 L HA 0.542 4.882 4.340 -0.000 0.000 0.285 140 L C -0.655 176.215 176.870 -0.000 0.000 1.049 140 L CA -0.512 54.328 54.840 -0.000 0.000 0.804 140 L CB 1.420 43.479 42.059 -0.000 0.000 1.195 140 L HN 0.415 8.645 8.230 -0.000 0.000 0.428 141 I N 2.913 123.483 120.570 -0.000 0.000 2.359 141 I HA 0.542 4.712 4.170 -0.000 0.000 0.294 141 I C 0.286 176.403 176.117 -0.000 0.000 0.987 141 I CA -0.265 61.035 61.300 -0.000 0.000 1.225 141 I CB 1.520 39.520 38.000 -0.000 0.000 1.366 141 I HN 0.583 8.793 8.210 -0.000 0.000 0.466 142 A N 7.065 129.885 122.820 -0.000 0.000 2.413 142 A HA 0.713 5.033 4.320 -0.000 0.000 0.307 142 A C -0.165 177.419 177.584 -0.000 0.000 1.087 142 A CA -0.742 51.295 52.037 -0.000 0.000 0.750 142 A CB 1.796 20.796 19.000 -0.000 0.000 1.296 142 A HN 0.681 8.831 8.150 -0.000 0.000 0.423 143 K N 0.000 120.400 120.400 -0.000 0.000 2.780 143 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 143 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 143 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 143 K HN 0.000 8.250 8.250 -0.000 0.000 0.543