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 2j6o_1_C DATA FIRST_RESID 327 DATA SEQUENCE PLPRPRV 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 327 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 327 P C 0.000 177.300 177.300 -0.000 0.000 1.155 327 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 327 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 328 L N 1.749 122.972 121.223 -0.000 0.000 2.325 328 L HA 0.607 4.947 4.340 -0.000 0.000 0.281 328 L C -1.638 175.232 176.870 -0.000 0.000 1.004 328 L CA -1.050 53.791 54.840 -0.000 0.000 0.823 328 L CB 0.529 42.588 42.059 -0.000 0.000 1.236 328 L HN 0.428 8.658 8.230 -0.000 0.000 0.415 329 P HA 0.382 4.802 4.420 -0.000 0.000 0.302 329 P C -0.943 176.357 177.300 -0.000 0.000 1.301 329 P CA -0.634 62.466 63.100 -0.000 0.000 0.745 329 P CB 0.664 32.364 31.700 -0.000 0.000 1.331 330 R N -0.086 120.414 120.500 -0.000 0.000 2.402 330 R HA 0.387 4.727 4.340 -0.000 0.000 0.290 330 R C -2.117 174.183 176.300 -0.000 0.000 1.321 330 R CA -1.391 54.709 56.100 -0.000 0.000 1.283 330 R CB 0.292 30.591 30.300 -0.000 0.000 1.111 330 R HN 0.417 8.687 8.270 -0.000 0.000 0.578 331 P HA -0.054 4.366 4.420 -0.000 0.000 0.266 331 P C -0.517 176.783 177.300 -0.000 0.000 1.186 331 P CA 0.137 63.237 63.100 -0.000 0.000 0.767 331 P CB 0.671 32.371 31.700 -0.000 0.000 0.820 332 R N 1.228 121.728 120.500 -0.000 0.000 2.346 332 R HA 0.404 4.744 4.340 -0.000 0.000 0.311 332 R C 0.048 176.348 176.300 -0.000 0.000 0.983 332 R CA -1.077 55.023 56.100 -0.000 0.000 0.880 332 R CB 1.093 31.393 30.300 -0.000 0.000 1.100 332 R HN 0.220 8.490 8.270 -0.000 0.000 0.453 333 V N 0.000 119.914 119.914 -0.000 0.000 2.409 333 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 333 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 333 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 333 V HN 0.000 8.190 8.190 -0.000 0.000 0.556