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 3ghg_1_T 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 0.000 174.961 174.900 0.101 0.000 0.946 1 G CA 0.000 45.146 45.100 0.077 0.000 0.502 2 H N 0.190 119.260 119.070 -0.000 0.000 2.525 2 H HA 0.784 5.340 4.556 -0.000 0.000 0.340 2 H C -0.857 174.471 175.328 -0.000 0.000 1.168 2 H CA -0.774 55.274 56.048 -0.000 0.000 1.247 2 H CB 1.553 31.315 29.762 -0.000 0.000 1.568 2 H HN 0.397 nan 8.280 nan 0.000 0.536 3 R N 2.679 123.167 120.500 -0.019 0.000 2.547 3 R HA 0.266 4.606 4.340 0.000 0.000 0.280 3 R C -2.160 174.144 176.300 0.007 0.000 1.630 3 R CA -1.385 54.671 56.100 -0.074 0.000 1.470 3 R CB 0.312 30.589 30.300 -0.039 0.000 1.178 3 R HN 0.651 nan 8.270 nan 0.000 0.591 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P CA 0.000 63.138 63.100 0.063 0.000 0.800 4 P CB 0.000 31.766 31.700 0.110 0.000 0.726