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 1rf1_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 0.000 174.962 174.900 0.103 0.000 0.946 1 G CA 0.000 45.150 45.100 0.083 0.000 0.502 2 H N -0.386 118.684 119.070 -0.000 0.000 2.570 2 H HA 0.765 5.321 4.556 -0.000 0.000 0.342 2 H C -0.822 174.506 175.328 -0.000 0.000 1.245 2 H CA -0.835 55.213 56.048 -0.000 0.000 1.318 2 H CB 1.423 31.185 29.762 -0.000 0.000 1.694 2 H HN 0.377 nan 8.280 nan 0.000 0.592 3 R N 2.244 122.722 120.500 -0.038 0.000 2.513 3 R HA 0.263 4.603 4.340 -0.001 0.000 0.283 3 R C -1.903 174.399 176.300 0.002 0.000 1.535 3 R CA -1.412 54.634 56.100 -0.090 0.000 1.315 3 R CB 0.745 31.026 30.300 -0.032 0.000 1.163 3 R HN 0.716 nan 8.270 nan 0.000 0.573 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P CA 0.000 63.152 63.100 0.086 0.000 0.800 4 P CB 0.000 31.744 31.700 0.074 0.000 0.726