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 1x27_1_J DATA FIRST_RESID 761 DATA SEQUENCE DXDYVH 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 761 D HA 0.000 nan 4.640 nan 0.000 0.175 761 D C 0.000 176.324 176.300 0.040 0.000 2.045 761 D CA 0.000 54.016 54.000 0.027 0.000 0.868 761 D CB 0.000 40.814 40.800 0.023 0.000 0.688 764 Y N -0.781 119.293 120.300 -0.377 0.000 2.989 764 Y HA 0.229 4.779 4.550 0.000 0.000 0.301 764 Y C -0.654 174.997 175.900 -0.415 0.000 1.694 764 Y CA -0.604 57.304 58.100 -0.320 0.000 1.088 764 Y CB 0.791 39.116 38.460 -0.225 0.000 2.191 764 Y HN 0.092 nan 8.280 nan 0.000 0.409 765 V N 4.497 124.382 119.914 -0.048 0.000 2.180 765 V HA 0.040 4.160 4.120 0.000 0.000 0.238 765 V C 0.288 176.375 176.094 -0.011 0.000 1.337 765 V CA 0.105 62.379 62.300 -0.045 0.000 1.338 765 V CB -1.907 29.942 31.823 0.043 0.000 1.431 765 V HN 0.474 nan 8.190 nan 0.000 0.498 766 H N 0.000 119.113 119.070 0.071 0.000 2.539 766 H HA 0.000 4.556 4.556 0.000 0.000 0.296 766 H CA 0.000 56.080 56.048 0.054 0.000 1.023 766 H CB 0.000 29.785 29.762 0.039 0.000 1.292 766 H HN 0.000 nan 8.280 nan 0.000 0.496