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 3dda_1_B DATA FIRST_RESID 197 DATA SEQUENCE QRATKM 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 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 197 Q C 0.000 176.000 176.000 -0.000 0.000 1.003 197 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 197 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 198 R N 1.714 122.214 120.500 -0.000 0.000 2.113 198 R HA -0.088 4.252 4.340 -0.000 0.000 0.244 198 R C -0.110 176.190 176.300 -0.000 0.000 1.142 198 R CA 2.120 58.220 56.100 -0.000 0.000 0.953 198 R CB 0.134 30.434 30.300 -0.000 0.000 0.860 198 R HN 0.515 8.785 8.270 -0.000 0.000 0.438 199 A N -2.304 120.516 122.820 -0.000 0.000 2.593 199 A HA 0.291 4.611 4.320 -0.000 0.000 0.290 199 A C 0.583 178.167 177.584 -0.000 0.000 1.126 199 A CA -0.016 52.021 52.037 -0.000 0.000 0.695 199 A CB 1.108 20.108 19.000 -0.000 0.000 1.290 199 A HN 0.289 8.439 8.150 -0.000 0.000 0.414 200 T N -1.781 112.773 114.554 -0.000 0.000 2.929 200 T HA 0.016 4.366 4.350 -0.000 0.000 0.271 200 T C 0.948 175.648 174.700 -0.000 0.000 1.085 200 T CA 1.890 63.990 62.100 -0.000 0.000 1.125 200 T CB -0.158 68.710 68.868 -0.000 0.000 0.874 200 T HN 0.827 9.067 8.240 -0.000 0.000 0.494 201 K N -1.025 119.375 120.400 -0.000 0.000 3.471 201 K HA -0.022 4.298 4.320 -0.000 0.000 0.226 201 K C 0.002 176.602 176.600 -0.000 0.000 0.953 201 K CA 0.875 57.162 56.287 -0.000 0.000 1.010 201 K CB -1.118 31.382 32.500 -0.000 0.000 1.484 201 K HN 0.499 8.749 8.250 -0.000 0.000 0.685 202 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