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_D 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 0.000 176.139 176.094 0.075 0.000 1.182 407 V CA 0.000 62.252 62.300 -0.080 0.000 1.235 407 V CB 0.000 31.810 31.823 -0.022 0.000 1.184 408 Y N -0.025 120.340 120.300 0.109 0.000 2.916 408 Y HA 0.707 5.256 4.550 -0.001 0.000 0.397 408 Y C -1.671 174.357 175.900 0.214 0.000 1.135 408 Y CA -1.328 56.889 58.100 0.194 0.000 1.299 408 Y CB 1.058 39.744 38.460 0.377 0.000 1.515 408 Y HN 0.599 nan 8.280 nan 0.000 0.502 409 Q N 1.981 122.125 119.800 0.573 0.000 2.406 409 Q HA 0.578 4.917 4.340 -0.003 0.000 0.244 409 Q C -1.860 174.364 176.000 0.373 0.000 0.884 409 Q CA -0.353 55.704 55.803 0.423 0.000 0.813 409 Q CB 1.901 30.743 28.738 0.174 0.000 1.368 409 Q HN 0.489 nan 8.270 nan 0.000 0.439 410 F N 0.000 120.030 119.950 0.133 0.000 2.286 410 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 410 F CA 0.000 58.030 58.000 0.051 0.000 1.383 410 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 410 F HN 0.000 nan 8.300 nan 0.000 0.574