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 2r3y_1_E DATA FIRST_RESID 407 DATA SEQUENCE VYWF 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 407 V HA 0.000 nan 4.120 nan 0.000 0.244 407 V C 0.000 175.913 176.094 -0.302 0.000 1.182 407 V CA 0.000 62.207 62.300 -0.154 0.000 1.235 407 V CB 0.000 31.747 31.823 -0.127 0.000 1.184 408 Y N 4.161 124.383 120.300 -0.129 0.000 2.594 408 Y HA 0.213 4.763 4.550 -0.000 0.000 0.344 408 Y C 0.688 176.706 175.900 0.196 0.000 1.185 408 Y CA -0.250 57.856 58.100 0.010 0.000 1.565 408 Y CB 0.466 38.980 38.460 0.089 0.000 1.415 408 Y HN 0.886 nan 8.280 nan 0.000 0.488 409 W N 2.558 124.022 121.300 0.273 0.000 1.564 409 W HA 0.352 5.012 4.660 -0.000 0.000 0.448 409 W C -0.925 175.725 176.519 0.217 0.000 0.601 409 W CA -2.135 55.327 57.345 0.196 0.000 2.326 409 W CB -1.669 27.842 29.460 0.084 0.000 1.355 409 W HN 0.158 nan 8.180 nan 0.000 0.382 410 F N 0.000 120.141 119.950 0.318 0.000 2.286 410 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 410 F CA 0.000 58.137 58.000 0.229 0.000 1.383 410 F CB 0.000 39.098 39.000 0.163 0.000 1.145 410 F HN 0.000 nan 8.300 nan 0.000 0.574