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 3gci_1_P DATA FIRST_RESID 1 DATA SEQUENCE VGGVVIA 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 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 1 V C 0.000 176.094 176.094 -0.000 0.000 1.182 1 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 1 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 2 G N 0.462 109.262 108.800 -0.000 0.000 2.683 2 G HA2 0.466 4.426 3.960 -0.000 0.000 0.234 2 G HA3 0.466 4.426 3.960 -0.000 0.000 0.234 2 G C 0.032 174.932 174.900 -0.000 0.000 1.135 2 G CA 0.266 45.366 45.100 -0.000 0.000 0.975 2 G HN 1.784 10.074 8.290 -0.000 0.000 0.511 3 G N -2.113 106.687 108.800 -0.000 0.000 2.650 3 G HA2 0.789 4.749 3.960 -0.000 0.000 0.310 3 G HA3 0.789 4.749 3.960 -0.000 0.000 0.310 3 G C 0.195 175.095 174.900 -0.000 0.000 1.270 3 G CA 0.552 45.652 45.100 -0.000 0.000 0.810 3 G HN 0.902 9.192 8.290 -0.000 0.000 0.493 4 V N -0.874 119.040 119.914 -0.000 0.000 3.064 4 V HA 0.536 4.656 4.120 -0.000 0.000 0.215 4 V C 0.314 176.408 176.094 -0.000 0.000 1.167 4 V CA 1.120 63.420 62.300 -0.000 0.000 1.286 4 V CB 0.777 32.599 31.823 -0.000 0.000 1.103 4 V HN 1.275 9.465 8.190 -0.000 0.000 0.510 5 V N -1.546 118.368 119.914 -0.000 0.000 2.789 5 V HA 0.513 4.633 4.120 -0.000 0.000 0.300 5 V C -0.268 175.826 176.094 -0.000 0.000 1.184 5 V CA -0.465 61.835 62.300 -0.000 0.000 0.930 5 V CB 1.319 33.142 31.823 -0.000 0.000 1.041 5 V HN 0.403 8.593 8.190 -0.000 0.000 0.430 6 I N 1.747 122.317 120.570 -0.000 0.000 3.790 6 I HA 0.601 4.771 4.170 -0.000 0.000 0.305 6 I C 1.461 177.578 176.117 -0.000 0.000 1.253 6 I CA 0.804 62.104 61.300 -0.000 0.000 1.355 6 I CB 0.174 38.174 38.000 -0.000 0.000 1.137 6 I HN 0.748 8.958 8.210 -0.000 0.000 0.435 7 A N 0.000 122.820 122.820 -0.000 0.000 2.254 7 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 7 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 7 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 7 A HN 0.000 8.150 8.150 -0.000 0.000 0.486