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 2z9i_1_D DATA FIRST_RESID 408 DATA SEQUENCE VEQV 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 408 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 408 V C 0.000 176.094 176.094 -0.000 0.000 1.182 408 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 408 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 409 E N 3.644 123.844 120.200 -0.000 0.000 2.339 409 E HA 0.776 5.126 4.350 -0.000 0.000 0.262 409 E C -1.037 175.563 176.600 -0.000 0.000 0.934 409 E CA -1.132 55.268 56.400 -0.000 0.000 0.802 409 E CB 2.337 32.037 29.700 -0.000 0.000 1.275 409 E HN 0.617 8.977 8.360 -0.000 0.000 0.427 410 Q N 0.258 120.058 119.800 -0.000 0.000 2.221 410 Q HA 0.483 4.823 4.340 -0.000 0.000 0.242 410 Q C -0.138 175.862 176.000 -0.000 0.000 0.940 410 Q CA -0.874 54.929 55.803 -0.000 0.000 0.896 410 Q CB 2.056 30.794 28.738 -0.000 0.000 1.226 410 Q HN 0.536 8.806 8.270 -0.000 0.000 0.463 411 V N 0.000 119.914 119.914 -0.000 0.000 2.409 411 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 411 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 411 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 411 V HN 0.000 8.190 8.190 -0.000 0.000 0.556