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 3d9u_1_B DATA FIRST_RESID 1 DATA SEQUENCE AVPIAQ 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 1 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 V N -1.509 118.405 119.914 -0.000 0.000 3.040 2 V HA 0.940 5.060 4.120 -0.000 0.000 0.312 2 V C -2.772 173.322 176.094 -0.000 0.000 1.115 2 V CA -1.990 60.310 62.300 -0.000 0.000 0.998 2 V CB 0.731 32.554 31.823 -0.000 0.000 1.042 2 V HN 0.827 9.017 8.190 -0.000 0.000 0.433 3 P HA 0.421 4.841 4.420 -0.000 0.000 0.268 3 P C -0.400 176.900 177.300 -0.000 0.000 1.205 3 P CA -0.048 63.052 63.100 -0.000 0.000 0.771 3 P CB 0.208 31.908 31.700 -0.000 0.000 0.858 4 I N 1.782 122.352 120.570 -0.000 0.000 2.505 4 I HA 0.159 4.329 4.170 -0.000 0.000 0.287 4 I C 0.965 177.082 176.117 -0.000 0.000 1.104 4 I CA -0.451 60.849 61.300 -0.000 0.000 1.387 4 I CB 0.337 38.337 38.000 -0.000 0.000 1.404 4 I HN 0.429 8.639 8.210 -0.000 0.000 0.528 5 A N 7.610 130.430 122.820 -0.000 0.000 2.498 5 A HA 0.242 4.562 4.320 -0.000 0.000 0.239 5 A C 0.105 177.689 177.584 -0.000 0.000 1.068 5 A CA -0.107 51.930 52.037 -0.000 0.000 0.766 5 A CB 0.313 19.313 19.000 -0.000 0.000 1.003 5 A HN 0.700 8.850 8.150 -0.000 0.000 0.497 6 Q N 0.000 119.800 119.800 -0.000 0.000 2.315 6 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 6 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 6 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 6 Q HN 0.000 8.270 8.270 -0.000 0.000 0.481