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 1qz2_1_G DATA FIRST_RESID 1 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 1 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 E N 2.111 122.311 120.200 -0.000 0.000 2.115 2 E HA 0.366 4.716 4.350 -0.000 0.000 0.282 2 E C -1.164 175.436 176.600 -0.000 0.000 0.987 2 E CA 0.229 56.629 56.400 -0.000 0.000 0.797 2 E CB 1.318 31.018 29.700 -0.000 0.000 1.086 2 E HN 0.665 9.025 8.360 -0.000 0.000 0.397 3 E N 2.024 122.224 120.200 -0.000 0.000 4.498 3 E HA 0.329 4.679 4.350 -0.000 0.000 0.200 3 E C 0.767 177.367 176.600 -0.000 0.000 1.108 3 E CA -0.444 55.956 56.400 -0.000 0.000 0.970 3 E CB 0.489 30.189 29.700 -0.000 0.000 2.109 3 E HN 0.210 8.570 8.360 -0.000 0.000 0.453 4 V N -0.506 119.408 119.914 -0.000 0.000 0.575 4 V HA -0.320 3.800 4.120 -0.000 0.000 0.092 4 V C 0.620 176.714 176.094 -0.000 0.000 1.919 4 V CA 2.215 64.515 62.300 -0.000 0.000 3.435 4 V CB -1.467 30.356 31.823 -0.000 0.000 0.726 4 V HN 0.682 8.872 8.190 -0.000 0.000 0.753 5 D N 0.000 120.400 120.400 -0.000 0.000 0.000 5 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 5 D CA 0.000 54.000 54.000 -0.000 0.000 0.000 5 D CB 0.000 40.800 40.800 -0.000 0.000 0.000 5 D HN 0.000 8.370 8.370 -0.000 0.000 0.000