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_F DATA FIRST_RESID 407 DATA SEQUENCE SVEQV 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 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 407 S C 0.000 174.600 174.600 -0.000 0.000 1.055 407 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 407 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 408 V N 2.542 122.456 119.914 -0.000 0.000 4.923 408 V HA -0.198 3.922 4.120 -0.000 0.000 0.378 408 V C 0.360 176.454 176.094 -0.000 0.000 0.678 408 V CA 1.682 63.982 62.300 -0.000 0.000 1.503 408 V CB -1.583 30.240 31.823 -0.000 0.000 1.812 408 V HN 0.892 9.082 8.190 -0.000 0.000 0.469 409 E N 3.972 124.172 120.200 -0.000 0.000 2.254 409 E HA 0.739 5.089 4.350 -0.000 0.000 0.258 409 E C -0.166 176.434 176.600 -0.000 0.000 1.033 409 E CA -1.126 55.274 56.400 -0.000 0.000 0.893 409 E CB 1.655 31.355 29.700 -0.000 0.000 1.204 409 E HN 0.643 9.003 8.360 -0.000 0.000 0.425 410 Q N -0.445 119.355 119.800 -0.000 0.000 2.207 410 Q HA 0.582 4.922 4.340 -0.000 0.000 0.237 410 Q C -0.533 175.467 176.000 -0.000 0.000 0.998 410 Q CA -0.944 54.858 55.803 -0.000 0.000 0.951 410 Q CB 2.137 30.875 28.738 -0.000 0.000 1.213 410 Q HN 0.551 8.821 8.270 -0.000 0.000 0.499 411 V N 0.000 119.914 119.914 -0.000 0.000 0.000 411 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 411 V CA 0.000 62.300 62.300 -0.000 0.000 0.000 411 V CB 0.000 31.823 31.823 -0.000 0.000 0.000 411 V HN 0.000 8.190 8.190 -0.000 0.000 0.000