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_J 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 0.000 174.944 174.900 0.073 0.000 0.946 1 G CA 0.000 45.134 45.100 0.057 0.000 0.502 2 H N -0.431 118.639 119.070 -0.000 0.000 2.523 2 H HA 0.758 5.314 4.556 -0.000 0.000 0.345 2 H C -0.788 174.540 175.328 -0.000 0.000 1.261 2 H CA -0.929 55.118 56.048 -0.000 0.000 1.343 2 H CB 1.461 31.223 29.762 -0.000 0.000 1.650 2 H HN 0.063 nan 8.280 nan 0.000 0.591 3 R N 1.783 122.297 120.500 0.023 0.000 2.576 3 R HA 0.324 4.664 4.340 0.000 0.000 0.283 3 R C -2.240 174.082 176.300 0.037 0.000 1.493 3 R CA -1.390 54.685 56.100 -0.042 0.000 1.170 3 R CB 0.327 30.615 30.300 -0.020 0.000 1.189 3 R HN 0.645 nan 8.270 nan 0.000 0.542 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P CA 0.000 63.148 63.100 0.081 0.000 0.800 4 P CB 0.000 31.763 31.700 0.105 0.000 0.726