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 3fp2_1_Q DATA FIRST_RESID 705 DATA SEQUENCE MEEVD 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 705 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 705 M C 0.000 176.300 176.300 -0.000 0.000 1.140 705 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 705 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 706 E N 1.623 121.823 120.200 -0.000 0.000 2.463 706 E HA 0.125 4.475 4.350 -0.000 0.000 0.193 706 E C -0.354 176.246 176.600 -0.000 0.000 1.041 706 E CA 0.270 56.670 56.400 -0.000 0.000 0.879 706 E CB 0.623 30.323 29.700 -0.000 0.000 0.997 706 E HN 0.480 8.840 8.360 -0.000 0.000 0.478 707 E N 0.663 120.863 120.200 -0.000 0.000 2.191 707 E HA 0.171 4.521 4.350 -0.000 0.000 0.278 707 E C -0.157 176.443 176.600 -0.000 0.000 0.972 707 E CA -0.592 55.808 56.400 -0.000 0.000 0.804 707 E CB 2.226 31.926 29.700 -0.000 0.000 1.110 707 E HN 0.003 8.363 8.360 -0.000 0.000 0.394 708 V N 0.119 120.033 119.914 -0.000 0.000 3.051 708 V HA 0.200 4.320 4.120 -0.000 0.000 0.306 708 V C 0.035 176.129 176.094 -0.000 0.000 1.083 708 V CA -0.235 62.065 62.300 -0.000 0.000 1.104 708 V CB 0.778 32.601 31.823 -0.000 0.000 1.027 708 V HN 0.554 8.744 8.190 -0.000 0.000 0.483 709 D N 0.000 120.400 120.400 -0.000 0.000 0.000 709 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 709 D CA 0.000 54.000 54.000 -0.000 0.000 0.000 709 D CB 0.000 40.800 40.800 -0.000 0.000 0.000 709 D HN 0.000 8.370 8.370 -0.000 0.000 0.000