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 1tw6_1_D 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 -1.849 118.065 119.914 -0.000 0.000 3.078 2 V HA 0.922 5.042 4.120 -0.000 0.000 0.311 2 V C -2.764 173.330 176.094 -0.000 0.000 1.138 2 V CA -2.024 60.276 62.300 -0.000 0.000 1.007 2 V CB 0.518 32.341 31.823 -0.000 0.000 1.045 2 V HN 0.852 9.042 8.190 -0.000 0.000 0.432 3 P HA 0.282 4.702 4.420 -0.000 0.000 0.265 3 P C -0.014 177.286 177.300 -0.000 0.000 1.187 3 P CA -0.001 63.099 63.100 -0.000 0.000 0.766 3 P CB 0.241 31.941 31.700 -0.000 0.000 0.820 4 I N 1.395 121.965 120.570 -0.000 0.000 2.775 4 I HA 0.215 4.385 4.170 -0.000 0.000 0.290 4 I C -0.253 175.864 176.117 -0.000 0.000 1.203 4 I CA 0.317 61.617 61.300 -0.000 0.000 1.433 4 I CB 0.178 38.178 38.000 -0.000 0.000 1.354 4 I HN 0.443 8.653 8.210 -0.000 0.000 0.579 5 A N 7.634 130.454 122.820 -0.000 0.000 2.402 5 A HA 0.726 5.046 4.320 -0.000 0.000 0.291 5 A C -0.726 176.858 177.584 -0.000 0.000 1.051 5 A CA -0.288 51.749 52.037 -0.000 0.000 0.716 5 A CB 1.606 20.606 19.000 -0.000 0.000 1.223 5 A HN 0.762 8.912 8.150 -0.000 0.000 0.425 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