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 1abt_1_B DATA FIRST_RESID 75 DATA SEQUENCE KHWVYY 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 75 K HA 0.000 4.154 4.320 -0.277 0.000 0.191 75 K C 0.000 176.243 176.600 -0.595 0.000 0.988 75 K CA 0.000 56.089 56.287 -0.330 0.000 0.838 75 K CB 0.000 32.398 32.500 -0.170 0.000 1.064 76 H N 1.702 120.724 119.070 -0.079 0.000 2.961 76 H HA 0.216 4.991 4.556 0.364 0.000 0.371 76 H C -1.476 173.819 175.328 -0.054 0.000 1.190 76 H CA -0.616 55.494 56.048 0.103 0.000 1.138 76 H CB 1.593 31.401 29.762 0.078 0.000 1.816 76 H HN 0.081 8.207 8.280 -0.258 0.000 0.551 77 W N 2.113 123.517 121.300 0.174 0.000 2.520 77 W HA 0.280 4.968 4.660 0.046 0.000 0.323 77 W C -0.172 176.418 176.519 0.118 0.000 1.062 77 W CA -0.593 56.813 57.345 0.102 0.000 1.215 77 W CB 2.117 31.629 29.460 0.086 0.000 1.340 77 W HN 0.147 8.748 8.180 0.701 0.000 0.516 78 V N 0.489 120.491 119.914 0.146 0.000 2.572 78 V HA 0.090 4.269 4.120 0.098 0.000 0.291 78 V C -1.015 175.131 176.094 0.087 0.000 1.039 78 V CA 0.262 62.623 62.300 0.103 0.000 1.055 78 V CB -0.119 31.725 31.823 0.036 0.000 0.969 78 V HN 0.137 8.333 8.190 0.010 0.000 0.482 79 Y N 6.784 127.169 120.300 0.142 0.000 2.485 79 Y HA 0.206 4.948 4.550 0.319 0.000 0.345 79 Y C -0.495 175.477 175.900 0.121 0.000 0.998 79 Y CA -0.482 57.736 58.100 0.197 0.000 1.059 79 Y CB 2.475 41.015 38.460 0.133 0.000 1.234 79 Y HN 0.246 8.675 8.280 0.248 0.000 0.461 80 Y N 0.000 120.426 120.300 0.210 0.000 2.660 80 Y HA 0.000 4.612 4.550 0.104 0.000 0.201 80 Y CA 0.000 58.173 58.100 0.121 0.000 1.940 80 Y CB 0.000 38.502 38.460 0.070 0.000 1.050 80 Y HN 0.000 8.628 8.280 0.581 0.000 0.758