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 1n73_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 0.000 175.026 174.900 0.211 0.000 0.946 1 G CA 0.000 45.194 45.100 0.157 0.000 0.502 2 H N 0.550 119.620 119.070 -0.000 0.000 2.548 2 H HA 0.840 5.396 4.556 -0.000 0.000 0.366 2 H C -0.194 175.134 175.328 -0.000 0.000 1.433 2 H CA -0.247 55.801 56.048 -0.000 0.000 1.443 2 H CB 0.400 30.162 29.762 -0.000 0.000 1.594 2 H HN 0.478 nan 8.280 nan 0.000 0.608 3 R N -0.144 120.332 120.500 -0.039 0.000 2.837 3 R HA 0.428 4.768 4.340 0.000 0.000 0.271 3 R C -1.903 174.327 176.300 -0.117 0.000 0.993 3 R CA -1.603 54.428 56.100 -0.114 0.000 0.931 3 R CB 0.216 30.492 30.300 -0.039 0.000 1.206 3 R HN 0.634 nan 8.270 nan 0.000 0.474 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P CA 0.000 63.055 63.100 -0.075 0.000 0.800 4 P CB 0.000 31.661 31.700 -0.065 0.000 0.726