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 1awv_1_J DATA FIRST_RESID 101 DATA SEQUENCE HVGPIA 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 101 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 101 H C 0.000 175.328 175.328 -0.000 0.000 0.993 101 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 101 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 102 V N 1.463 121.378 119.914 0.002 0.000 2.975 102 V HA 1.051 5.171 4.120 0.000 0.000 0.318 102 V C 0.221 176.253 176.094 -0.104 0.000 1.077 102 V CA 0.314 62.593 62.300 -0.035 0.000 1.000 102 V CB 1.528 33.338 31.823 -0.021 0.000 1.066 102 V HN 1.387 nan 8.190 nan 0.000 0.452 103 G N 2.450 111.212 108.800 -0.064 0.000 2.535 103 G HA2 0.261 4.221 3.960 0.000 0.000 0.662 103 G HA3 0.261 4.221 3.960 0.000 0.000 0.662 103 G C -2.510 172.364 174.900 -0.042 0.000 1.417 103 G CA -0.281 44.778 45.100 -0.070 0.000 0.866 103 G HN 1.136 nan 8.290 nan 0.000 0.647 104 P HA 0.733 nan 4.420 nan 0.000 0.274 104 P C 0.344 177.632 177.300 -0.021 0.000 1.246 104 P CA -0.476 62.611 63.100 -0.022 0.000 0.795 104 P CB 1.118 32.807 31.700 -0.019 0.000 1.006 105 I N -2.759 117.803 120.570 -0.012 0.000 3.522 105 I HA 0.859 5.029 4.170 0.000 0.000 0.292 105 I C -0.268 175.846 176.117 -0.006 0.000 1.147 105 I CA -1.337 59.958 61.300 -0.009 0.000 1.032 105 I CB 1.187 39.185 38.000 -0.003 0.000 1.337 105 I HN 0.713 nan 8.210 nan 0.000 0.496 106 A N 0.000 122.818 122.820 -0.004 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 52.035 52.037 -0.002 0.000 0.836 106 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486