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 3dks_1_F DATA FIRST_RESID 1 DATA SEQUENCE PIPFLXQK 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.317 177.300 0.028 0.000 1.155 1 P CA 0.000 63.115 63.100 0.024 0.000 0.800 1 P CB 0.000 31.718 31.700 0.031 0.000 0.726 2 I N 1.943 122.531 120.570 0.030 0.000 2.692 2 I HA 0.166 4.337 4.170 0.001 0.000 0.284 2 I C -1.295 174.852 176.117 0.049 0.000 1.159 2 I CA -1.253 60.065 61.300 0.029 0.000 1.423 2 I CB 0.043 38.054 38.000 0.020 0.000 1.380 2 I HN 0.254 nan 8.210 nan 0.000 0.580 3 P HA -0.077 nan 4.420 nan 0.000 0.268 3 P C 0.379 177.742 177.300 0.105 0.000 1.208 3 P CA -0.060 63.085 63.100 0.075 0.000 0.777 3 P CB 0.632 32.362 31.700 0.049 0.000 0.875 4 F N 1.864 121.814 119.950 -0.000 0.000 2.084 4 F HA -0.056 4.471 4.527 -0.000 0.000 0.296 4 F C 1.184 176.984 175.800 -0.000 0.000 1.111 4 F CA 1.099 59.099 58.000 -0.000 0.000 1.224 4 F CB -0.406 38.594 39.000 -0.000 0.000 0.991 4 F HN 0.102 nan 8.300 nan 0.000 0.471 8 K N 0.000 120.390 120.400 -0.017 0.000 2.780 8 K HA 0.000 4.320 4.320 0.001 0.000 0.191 8 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 8 K CB 0.000 32.494 32.500 -0.011 0.000 1.064 8 K HN 0.000 nan 8.250 nan 0.000 0.543