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 1bmb_1_I DATA FIRST_RESID 1 DATA SEQUENCE KPFXVNVEF 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.760 176.600 0.267 0.000 0.988 1 K CA 0.000 56.367 56.287 0.133 0.000 0.838 1 K CB 0.000 32.517 32.500 0.028 0.000 1.064 2 P HA 0.120 nan 4.420 nan 0.000 0.268 2 P C -0.734 176.699 177.300 0.222 0.000 1.205 2 P CA -0.056 63.093 63.100 0.081 0.000 0.771 2 P CB -0.010 31.665 31.700 -0.041 0.000 0.858 6 N N 0.978 119.701 118.700 0.038 0.000 2.268 6 N HA 0.160 4.900 4.740 -0.000 0.000 0.204 6 N C -0.289 175.252 175.510 0.052 0.000 1.124 6 N CA 0.224 53.296 53.050 0.036 0.000 0.838 6 N CB 1.278 39.782 38.487 0.028 0.000 0.994 6 N HN 0.389 nan 8.380 nan 0.000 0.489 7 V N 0.734 120.692 119.914 0.073 0.000 2.407 7 V HA 0.250 4.370 4.120 -0.000 0.000 0.291 7 V C -0.186 175.998 176.094 0.149 0.000 1.018 7 V CA -0.975 61.397 62.300 0.119 0.000 0.842 7 V CB 1.983 33.906 31.823 0.166 0.000 0.996 7 V HN 0.186 nan 8.190 nan 0.000 0.426 8 E N 3.648 123.937 120.200 0.147 0.000 2.259 8 E HA 0.402 4.752 4.350 -0.000 0.000 0.281 8 E C -0.899 175.897 176.600 0.326 0.000 1.027 8 E CA -0.505 55.991 56.400 0.161 0.000 0.838 8 E CB 0.736 30.494 29.700 0.096 0.000 1.066 8 E HN 0.436 nan 8.360 nan 0.000 0.401 9 F N 0.000 119.968 119.950 0.029 0.000 2.286 9 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 9 F CA 0.000 58.016 58.000 0.027 0.000 1.383 9 F CB 0.000 39.018 39.000 0.030 0.000 1.145 9 F HN 0.000 nan 8.300 nan 0.000 0.574