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 3gze_1_X DATA FIRST_RESID 4 DATA SEQUENCE PSPSPS 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 4 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 4 P C 0.000 177.300 177.300 -0.000 0.000 1.155 4 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 4 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 5 S N 1.715 117.415 115.700 -0.000 0.000 2.548 5 S HA 0.430 4.900 4.470 -0.000 0.000 0.277 5 S C -1.937 172.663 174.600 -0.000 0.000 1.315 5 S CA -0.513 57.687 58.200 -0.000 0.000 1.050 5 S CB -0.118 63.081 63.200 -0.000 0.000 0.918 5 S HN 0.381 8.691 8.310 -0.000 0.000 0.497 6 P HA 0.117 4.537 4.420 -0.000 0.000 0.267 6 P C -0.562 176.738 177.300 -0.000 0.000 1.205 6 P CA -0.226 62.874 63.100 -0.000 0.000 0.765 6 P CB 0.275 31.975 31.700 -0.000 0.000 0.828 7 S N 4.716 120.416 115.700 -0.000 0.000 2.558 7 S HA 0.108 4.578 4.470 -0.000 0.000 0.293 7 S C -1.248 173.352 174.600 -0.000 0.000 1.292 7 S CA -0.592 57.608 58.200 -0.000 0.000 1.063 7 S CB -0.816 62.384 63.200 -0.000 0.000 0.831 7 S HN 0.521 8.831 8.310 -0.000 0.000 0.499 8 P HA 0.194 4.614 4.420 -0.000 0.000 0.274 8 P C 0.410 177.710 177.300 -0.000 0.000 1.246 8 P CA -0.485 62.615 63.100 -0.000 0.000 0.795 8 P CB 0.457 32.157 31.700 -0.000 0.000 1.006 9 S N 0.000 115.700 115.700 -0.000 0.000 2.498 9 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 9 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 9 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 9 S HN 0.000 8.310 8.310 -0.000 0.000 0.517