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 3fwv_1_D DATA FIRST_RESID 1 DATA SEQUENCE MEEVF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.269 176.300 -0.052 0.000 1.140 1 M CA 0.000 55.277 55.300 -0.038 0.000 0.988 1 M CB 0.000 32.574 32.600 -0.043 0.000 1.302 2 E N 2.277 122.445 120.200 -0.052 0.000 2.502 2 E HA -0.032 4.318 4.350 0.000 0.000 0.261 2 E C -0.507 176.013 176.600 -0.133 0.000 0.974 2 E CA 0.561 56.920 56.400 -0.069 0.000 0.936 2 E CB 0.531 30.200 29.700 -0.051 0.000 0.926 2 E HN 0.503 nan 8.360 nan 0.000 0.459 3 E N 1.792 121.883 120.200 -0.182 0.000 2.415 3 E HA 0.095 4.445 4.350 0.000 0.000 0.263 3 E C -0.911 175.308 176.600 -0.635 0.000 0.995 3 E CA -0.204 55.979 56.400 -0.362 0.000 0.915 3 E CB 0.662 30.149 29.700 -0.354 0.000 0.951 3 E HN 0.075 nan 8.360 nan 0.000 0.449 4 V N 5.753 125.321 119.914 -0.577 0.000 2.581 4 V HA 0.386 4.506 4.120 0.000 0.000 0.303 4 V C -0.519 175.196 176.094 -0.631 0.000 1.041 4 V CA -0.471 61.498 62.300 -0.552 0.000 0.907 4 V CB 0.965 32.649 31.823 -0.231 0.000 0.994 4 V HN 0.568 nan 8.190 nan 0.000 0.442 5 F N 0.000 119.950 119.950 -0.000 0.000 0.000 5 F HA 0.000 4.527 4.527 -0.000 0.000 0.000 5 F CA 0.000 58.000 58.000 -0.000 0.000 0.000 5 F CB 0.000 39.000 39.000 -0.000 0.000 0.000 5 F HN 0.000 nan 8.300 nan 0.000 0.000