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_D 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 0.000 176.156 176.094 0.103 0.000 1.182 407 V CA 0.000 62.254 62.300 -0.077 0.000 1.235 407 V CB 0.000 31.781 31.823 -0.070 0.000 1.184 408 Y N 2.282 122.539 120.300 -0.071 0.000 2.621 408 Y HA 0.721 5.271 4.550 -0.000 0.000 0.334 408 Y C -0.582 175.429 175.900 0.184 0.000 1.074 408 Y CA -1.212 56.898 58.100 0.018 0.000 1.149 408 Y CB 2.748 41.380 38.460 0.287 0.000 1.302 408 Y HN 0.804 nan 8.280 nan 0.000 0.501 409 W N 1.049 122.602 121.300 0.422 0.000 2.330 409 W HA 0.529 5.189 4.660 0.000 0.000 0.286 409 W C -2.562 174.072 176.519 0.192 0.000 1.019 409 W CA -1.866 55.629 57.345 0.249 0.000 1.485 409 W CB -1.256 28.261 29.460 0.095 0.000 1.457 409 W HN 0.098 nan 8.180 nan 0.000 0.359 410 F N 0.000 120.121 119.950 0.284 0.000 2.286 410 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 410 F CA 0.000 58.100 58.000 0.167 0.000 1.383 410 F CB 0.000 39.083 39.000 0.138 0.000 1.145 410 F HN 0.000 nan 8.300 nan 0.000 0.574