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 1ltj_1_H 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 -0.001 0.000 0.244 1 G C 0.000 174.981 174.900 0.135 0.000 0.946 1 G CA 0.000 45.164 45.100 0.106 0.000 0.502 2 H N -0.516 118.554 119.070 -0.000 0.000 2.710 2 H HA 0.719 5.275 4.556 -0.000 0.000 0.361 2 H C -0.781 174.547 175.328 -0.000 0.000 1.175 2 H CA -1.195 54.853 56.048 -0.000 0.000 1.206 2 H CB 1.698 31.460 29.762 -0.000 0.000 1.750 2 H HN 0.347 nan 8.280 nan 0.000 0.553 3 R N 2.518 122.997 120.500 -0.033 0.000 3.301 3 R HA 0.250 4.589 4.340 -0.001 0.000 0.286 3 R C -1.743 174.545 176.300 -0.020 0.000 1.386 3 R CA -1.384 54.667 56.100 -0.082 0.000 1.607 3 R CB -0.287 29.995 30.300 -0.030 0.000 1.305 3 R HN 0.678 nan 8.270 nan 0.000 0.637 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P CA 0.000 63.150 63.100 0.083 0.000 0.800 4 P CB 0.000 31.779 31.700 0.132 0.000 0.726