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 2cvy_1_B DATA FIRST_RESID 3 DATA SEQUENCE FTFNEDF 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.374 175.800 -0.710 0.000 0.967 3 F CA 0.000 57.769 58.000 -0.385 0.000 1.383 3 F CB 0.000 38.764 39.000 -0.393 0.000 1.145 4 T N 3.369 117.661 114.554 -0.436 0.000 2.821 4 T HA 0.616 4.968 4.350 0.004 0.000 0.307 4 T C -1.147 173.302 174.700 -0.419 0.000 1.034 4 T CA -0.280 61.586 62.100 -0.390 0.000 0.953 4 T CB -0.294 68.489 68.868 -0.142 0.000 0.968 4 T HN 0.302 nan 8.240 nan 0.000 0.462 5 F N 4.558 124.563 119.950 0.092 0.000 2.334 5 F HA 0.599 5.127 4.527 0.002 0.000 0.367 5 F C 0.997 176.840 175.800 0.071 0.000 1.115 5 F CA -1.058 56.982 58.000 0.065 0.000 1.116 5 F CB 0.474 39.498 39.000 0.039 0.000 1.230 5 F HN 0.530 nan 8.300 nan 0.000 0.484 6 N N 2.939 121.765 118.700 0.211 0.000 5.245 6 N HA -0.113 4.630 4.740 0.004 0.000 0.295 6 N C -1.421 174.173 175.510 0.140 0.000 0.767 6 N CA -0.069 53.085 53.050 0.174 0.000 0.777 6 N CB -0.103 38.471 38.487 0.145 0.000 1.749 6 N HN 0.825 nan 8.380 nan 0.000 0.694 7 E N 0.381 120.693 120.200 0.187 0.000 2.445 7 E HA 0.252 4.604 4.350 0.004 0.000 0.279 7 E C -1.585 175.120 176.600 0.175 0.000 1.018 7 E CA -0.720 55.777 56.400 0.163 0.000 0.816 7 E CB 1.215 31.011 29.700 0.159 0.000 1.356 7 E HN 0.162 nan 8.360 nan 0.000 0.462 8 D N 1.581 122.039 120.400 0.097 0.000 2.365 8 D HA 0.316 4.958 4.640 0.004 0.000 0.237 8 D C -0.861 175.493 176.300 0.089 0.000 1.190 8 D CA 0.225 54.230 54.000 0.008 0.000 0.867 8 D CB -0.080 40.712 40.800 -0.013 0.000 1.050 8 D HN 0.218 nan 8.370 nan 0.000 0.491 9 F N 0.000 119.958 119.950 0.014 0.000 2.286 9 F HA 0.000 4.529 4.527 0.003 0.000 0.279 9 F CA 0.000 58.008 58.000 0.013 0.000 1.383 9 F CB 0.000 39.010 39.000 0.017 0.000 1.145 9 F HN 0.000 nan 8.300 nan 0.000 0.574