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 1n86_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 0.000 174.962 174.900 0.103 0.000 0.946 1 G CA 0.000 45.140 45.100 0.066 0.000 0.502 2 H N 0.657 119.727 119.070 -0.000 0.000 2.754 2 H HA 0.810 5.366 4.556 -0.000 0.000 0.352 2 H C -0.906 174.422 175.328 -0.000 0.000 1.213 2 H CA -1.172 54.876 56.048 -0.000 0.000 1.244 2 H CB 1.943 31.705 29.762 -0.000 0.000 1.843 2 H HN 0.394 nan 8.280 nan 0.000 0.587 3 R N 2.143 122.671 120.500 0.047 0.000 2.680 3 R HA 0.272 4.612 4.340 0.000 0.000 0.278 3 R C -2.098 174.231 176.300 0.049 0.000 1.582 3 R CA -1.238 54.848 56.100 -0.022 0.000 1.177 3 R CB 0.732 31.023 30.300 -0.015 0.000 1.232 3 R HN 0.718 nan 8.270 nan 0.000 0.528 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P CA 0.000 63.151 63.100 0.086 0.000 0.800 4 P CB 0.000 31.771 31.700 0.118 0.000 0.726