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 1m1j_1_I DATA FIRST_RESID 1 DATA SEQUENCE GHRP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.958 174.900 0.097 0.000 0.946 1 G CA 0.000 45.151 45.100 0.086 0.000 0.502 2 H N -0.298 118.772 119.070 -0.000 0.000 2.615 2 H HA 0.782 5.338 4.556 -0.000 0.000 0.346 2 H C -0.824 174.504 175.328 -0.000 0.000 1.200 2 H CA -0.929 55.119 56.048 -0.000 0.000 1.264 2 H CB 1.458 31.220 29.762 -0.000 0.000 1.699 2 H HN 0.330 nan 8.280 nan 0.000 0.567 3 R N 2.244 122.672 120.500 -0.120 0.000 2.310 3 R HA 0.323 4.663 4.340 0.000 0.000 0.316 3 R C -2.069 174.202 176.300 -0.049 0.000 1.004 3 R CA -1.726 54.277 56.100 -0.163 0.000 0.900 3 R CB 0.165 30.425 30.300 -0.068 0.000 1.152 3 R HN 0.642 nan 8.270 nan 0.000 0.513 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P CA 0.000 63.154 63.100 0.091 0.000 0.800 4 P CB 0.000 31.731 31.700 0.052 0.000 0.726