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_E 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 1.144 121.344 120.200 -0.000 0.000 2.141 409 E HA 0.385 4.735 4.350 -0.000 0.000 0.259 409 E C -0.497 176.103 176.600 -0.000 0.000 0.883 409 E CA -0.647 55.753 56.400 -0.000 0.000 0.744 409 E CB 1.288 30.988 29.700 -0.000 0.000 1.150 409 E HN 0.637 8.997 8.360 -0.000 0.000 0.420 410 Q N 1.441 121.241 119.800 -0.000 0.000 2.369 410 Q HA 0.099 4.439 4.340 -0.000 0.000 0.295 410 Q C 0.391 176.391 176.000 -0.000 0.000 1.075 410 Q CA 0.552 56.355 55.803 -0.000 0.000 0.941 410 Q CB 1.244 29.982 28.738 -0.000 0.000 1.260 410 Q HN 0.531 8.801 8.270 -0.000 0.000 0.417 411 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