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 1soz_1_E DATA FIRST_RESID 407 DATA SEQUENCE VYQF 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 0.000 176.151 176.094 0.096 0.000 1.182 407 V CA 0.000 62.261 62.300 -0.066 0.000 1.235 407 V CB 0.000 31.788 31.823 -0.059 0.000 1.184 408 Y N 2.982 123.316 120.300 0.058 0.000 2.409 408 Y HA 0.655 5.205 4.550 0.000 0.000 0.321 408 Y C -0.490 175.454 175.900 0.072 0.000 1.209 408 Y CA -0.421 57.741 58.100 0.102 0.000 1.086 408 Y CB 1.246 39.808 38.460 0.170 0.000 1.320 408 Y HN 0.681 nan 8.280 nan 0.000 0.440 409 Q N 3.378 123.301 119.800 0.205 0.000 2.158 409 Q HA 0.301 4.641 4.340 0.000 0.000 0.306 409 Q C -0.976 175.100 176.000 0.127 0.000 0.878 409 Q CA -0.527 55.331 55.803 0.092 0.000 1.136 409 Q CB 0.273 29.030 28.738 0.032 0.000 1.253 409 Q HN 0.620 nan 8.270 nan 0.000 0.441 410 F N 0.000 120.018 119.950 0.113 0.000 2.286 410 F HA 0.000 4.527 4.527 0.000 0.000 0.279 410 F CA 0.000 58.043 58.000 0.071 0.000 1.383 410 F CB 0.000 39.035 39.000 0.059 0.000 1.145 410 F HN 0.000 nan 8.300 nan 0.000 0.574