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 3gco_1_B 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 0.000 175.944 176.094 -0.250 0.000 1.182 407 V CA 0.000 62.179 62.300 -0.201 0.000 1.235 407 V CB 0.000 31.607 31.823 -0.359 0.000 1.184 408 Y N 2.817 123.158 120.300 0.068 0.000 2.327 408 Y HA 0.768 5.318 4.550 0.001 0.000 0.336 408 Y C 0.554 176.514 175.900 0.100 0.000 1.035 408 Y CA -0.185 57.991 58.100 0.126 0.000 1.165 408 Y CB 1.102 39.689 38.460 0.212 0.000 1.181 408 Y HN 0.296 nan 8.280 nan 0.000 0.494 409 Q N 4.715 124.639 119.800 0.207 0.000 2.293 409 Q HA 0.608 4.948 4.340 0.000 0.000 0.261 409 Q C -1.178 174.922 176.000 0.166 0.000 0.960 409 Q CA -0.702 55.126 55.803 0.041 0.000 0.882 409 Q CB 1.764 30.504 28.738 0.003 0.000 1.275 409 Q HN 0.711 nan 8.270 nan 0.000 0.445 410 F N 0.000 119.982 119.950 0.053 0.000 2.286 410 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 410 F CA 0.000 58.022 58.000 0.037 0.000 1.383 410 F CB 0.000 39.020 39.000 0.034 0.000 1.145 410 F HN 0.000 nan 8.300 nan 0.000 0.574