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 3ddb_1_B DATA FIRST_RESID 197 DATA SEQUENCE RRATKM 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 197 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 197 R C 0.000 176.300 176.300 -0.000 0.000 0.893 197 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 197 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 198 R N 1.991 122.491 120.500 -0.000 0.000 2.119 198 R HA -0.109 4.231 4.340 -0.000 0.000 0.246 198 R C -0.007 176.293 176.300 -0.000 0.000 1.146 198 R CA 2.353 58.453 56.100 -0.000 0.000 0.962 198 R CB 0.081 30.381 30.300 -0.000 0.000 0.863 198 R HN 0.541 8.811 8.270 -0.000 0.000 0.442 199 A N -1.612 121.208 122.820 -0.000 0.000 2.564 199 A HA 0.370 4.690 4.320 -0.000 0.000 0.291 199 A C -0.390 177.194 177.584 -0.000 0.000 1.102 199 A CA -0.294 51.743 52.037 -0.000 0.000 0.660 199 A CB 0.789 19.789 19.000 -0.000 0.000 1.283 199 A HN 0.311 8.461 8.150 -0.000 0.000 0.430 200 T N -1.385 113.169 114.554 -0.000 0.000 2.753 200 T HA 0.331 4.681 4.350 -0.000 0.000 0.309 200 T C 0.723 175.423 174.700 -0.000 0.000 1.043 200 T CA 0.166 62.266 62.100 -0.000 0.000 0.964 200 T CB 0.139 69.007 68.868 -0.000 0.000 1.206 200 T HN 0.421 8.661 8.240 -0.000 0.000 0.528 201 K N -0.173 120.227 120.400 -0.000 0.000 2.519 201 K HA 0.167 4.487 4.320 -0.000 0.000 0.196 201 K C 0.816 177.416 176.600 -0.000 0.000 1.041 201 K CA 0.677 56.964 56.287 -0.000 0.000 0.954 201 K CB -0.638 31.862 32.500 -0.000 0.000 0.774 201 K HN 0.524 8.774 8.250 -0.000 0.000 0.480 202 M N 0.000 119.600 119.600 -0.000 0.000 2.572 202 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 202 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 202 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 202 M HN 0.000 8.290 8.290 -0.000 0.000 0.411