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_F 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 0.000 175.749 176.094 -0.575 0.000 1.182 407 V CA 0.000 62.083 62.300 -0.361 0.000 1.235 407 V CB 0.000 31.629 31.823 -0.324 0.000 1.184 408 Y N 2.125 122.345 120.300 -0.133 0.000 2.479 408 Y HA 0.700 5.250 4.550 -0.000 0.000 0.338 408 Y C -0.982 174.997 175.900 0.133 0.000 1.055 408 Y CA -1.134 56.943 58.100 -0.040 0.000 1.023 408 Y CB 2.205 40.780 38.460 0.193 0.000 1.287 408 Y HN 0.836 nan 8.280 nan 0.000 0.447 409 W N 3.246 124.760 121.300 0.356 0.000 2.291 409 W HA 0.692 5.350 4.660 -0.003 0.000 0.288 409 W C -2.056 174.540 176.519 0.128 0.000 0.976 409 W CA -1.963 55.504 57.345 0.203 0.000 1.744 409 W CB -0.896 28.613 29.460 0.081 0.000 1.815 409 W HN 0.134 nan 8.180 nan 0.000 0.396 410 F N 0.000 120.125 119.950 0.291 0.000 2.286 410 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 410 F CA 0.000 58.103 58.000 0.172 0.000 1.383 410 F CB 0.000 39.044 39.000 0.074 0.000 1.145 410 F HN 0.000 nan 8.300 nan 0.000 0.574