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 2yvc_1_D DATA FIRST_RESID 7 DATA SEQUENCE MDITDIN 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 7 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 7 M C 0.000 176.300 176.300 -0.000 0.000 1.140 7 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 7 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 8 D N 0.418 120.818 120.400 -0.000 0.000 2.599 8 D HA 1.127 5.767 4.640 -0.000 0.000 0.252 8 D C -0.655 175.645 176.300 -0.000 0.000 1.232 8 D CA 0.323 54.323 54.000 -0.000 0.000 0.819 8 D CB 1.202 42.002 40.800 -0.000 0.000 1.401 8 D HN 2.614 10.983 8.370 -0.000 0.000 0.429 9 I N -1.370 119.200 120.570 -0.000 0.000 2.722 9 I HA 1.031 5.201 4.170 -0.000 0.000 0.295 9 I C 0.248 176.365 176.117 -0.000 0.000 1.161 9 I CA 0.010 61.310 61.300 -0.000 0.000 1.032 9 I CB 1.358 39.358 38.000 -0.000 0.000 1.244 9 I HN 1.628 9.838 8.210 -0.000 0.000 0.421 10 T N 1.141 115.695 114.554 -0.000 0.000 2.893 10 T HA 0.825 5.175 4.350 -0.000 0.000 0.293 10 T C -0.416 174.284 174.700 -0.000 0.000 1.027 10 T CA 0.079 62.179 62.100 -0.000 0.000 0.988 10 T CB 0.841 69.709 68.868 -0.000 0.000 1.043 10 T HN 1.870 10.110 8.240 -0.000 0.000 0.461 11 D N 0.507 120.907 120.400 -0.000 0.000 2.303 11 D HA 0.738 5.378 4.640 -0.000 0.000 0.236 11 D C 1.078 177.378 176.300 -0.000 0.000 1.068 11 D CA 0.083 54.083 54.000 -0.000 0.000 0.830 11 D CB 0.862 41.662 40.800 -0.000 0.000 1.109 11 D HN 1.048 9.418 8.370 -0.000 0.000 0.496 12 I N 0.815 121.385 120.570 -0.000 0.000 4.785 12 I HA 0.548 4.718 4.170 -0.000 0.000 0.227 12 I C 1.723 177.840 176.117 -0.000 0.000 0.968 12 I CA 1.004 62.304 61.300 -0.000 0.000 1.561 12 I CB -1.378 36.622 38.000 -0.000 0.000 1.418 12 I HN 0.932 9.142 8.210 -0.000 0.000 0.449 13 N N 0.000 118.700 118.700 -0.000 0.000 1.763 13 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 13 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 13 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 13 N HN 0.000 8.380 8.380 -0.000 0.000 0.667