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 3h5r_1_F DATA FIRST_RESID 71 DATA SEQUENCE MRTGNA 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 71 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 71 M C 0.000 176.300 176.300 -0.000 0.000 1.140 71 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 71 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 72 R N 1.041 121.541 120.500 -0.000 0.000 2.249 72 R HA -0.042 4.298 4.340 -0.000 0.000 0.230 72 R C 0.508 176.808 176.300 -0.000 0.000 1.121 72 R CA 1.562 57.662 56.100 -0.000 0.000 0.997 72 R CB -0.327 29.973 30.300 -0.000 0.000 0.867 72 R HN 0.613 8.883 8.270 -0.000 0.000 0.465 73 T N -2.596 111.958 114.554 -0.000 0.000 2.944 73 T HA 0.540 4.890 4.350 -0.000 0.000 0.284 73 T C 0.657 175.357 174.700 -0.000 0.000 1.010 73 T CA -0.811 61.289 62.100 -0.000 0.000 1.025 73 T CB 2.004 70.872 68.868 -0.000 0.000 1.079 73 T HN 0.126 8.366 8.240 -0.000 0.000 0.516 74 G N 0.947 109.747 108.800 -0.000 0.000 2.636 74 G HA2 0.324 4.284 3.960 -0.000 0.000 0.246 74 G HA3 0.324 4.284 3.960 -0.000 0.000 0.246 74 G C -0.115 174.785 174.900 -0.000 0.000 1.216 74 G CA -0.758 44.342 45.100 -0.000 0.000 0.854 74 G HN 0.744 9.034 8.290 -0.000 0.000 0.572 75 N N -0.024 118.676 118.700 -0.000 0.000 2.492 75 N HA 0.400 5.140 4.740 -0.000 0.000 0.260 75 N C 0.697 176.207 175.510 -0.000 0.000 1.215 75 N CA 0.201 53.251 53.050 -0.000 0.000 0.923 75 N CB 1.286 39.773 38.487 -0.000 0.000 1.092 75 N HN 0.708 9.088 8.380 -0.000 0.000 0.448 76 A N 0.000 122.820 122.820 -0.000 0.000 2.254 76 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 76 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 76 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 76 A HN 0.000 8.150 8.150 -0.000 0.000 0.486