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 3dri_1_B DATA FIRST_RESID 1 DATA SEQUENCE AASASA 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 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 A N 0.031 122.851 122.820 -0.000 0.000 1.920 2 A HA 0.590 4.910 4.320 -0.000 0.000 0.209 2 A C 1.180 178.764 177.584 -0.000 0.000 1.229 2 A CA 1.380 53.417 52.037 -0.000 0.000 0.671 2 A CB -0.139 18.861 19.000 -0.000 0.000 0.886 2 A HN 0.526 8.676 8.150 -0.000 0.000 0.461 3 S N -0.558 115.142 115.700 -0.000 0.000 2.617 3 S HA 0.707 5.177 4.470 -0.000 0.000 0.283 3 S C -0.181 174.419 174.600 -0.000 0.000 1.189 3 S CA -0.037 58.163 58.200 -0.000 0.000 1.036 3 S CB 1.572 64.772 63.200 -0.000 0.000 1.014 3 S HN 0.814 9.124 8.310 -0.000 0.000 0.522 4 A N 1.381 124.201 122.820 -0.000 0.000 2.401 4 A HA 0.728 5.048 4.320 -0.000 0.000 0.310 4 A C -0.074 177.510 177.584 -0.000 0.000 1.075 4 A CA -0.746 51.291 52.037 -0.000 0.000 0.746 4 A CB 0.892 19.892 19.000 -0.000 0.000 1.277 4 A HN 0.644 8.794 8.150 -0.000 0.000 0.425 5 S N 0.437 116.137 115.700 -0.000 0.000 2.575 5 S HA 0.453 4.923 4.470 -0.000 0.000 0.295 5 S C 0.451 175.051 174.600 -0.000 0.000 1.267 5 S CA 0.910 59.110 58.200 -0.000 0.000 1.074 5 S CB -0.108 63.092 63.200 -0.000 0.000 0.829 5 S HN 2.112 10.422 8.310 -0.000 0.000 0.497 6 A N 0.000 122.820 122.820 -0.000 0.000 2.254 6 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 6 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 6 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 6 A HN 0.000 8.150 8.150 -0.000 0.000 0.486