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 1r1q_1_D DATA FIRST_RESID 556 DATA SEQUENCE REXVNV 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 556 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 556 R C 0.000 176.300 176.300 -0.000 0.000 0.893 556 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 556 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 560 N N 0.759 119.459 118.700 -0.000 0.000 2.238 560 N HA 0.222 4.962 4.740 -0.000 0.000 0.222 560 N C -0.154 175.356 175.510 -0.000 0.000 1.133 560 N CA 0.235 53.285 53.050 -0.000 0.000 0.854 560 N CB 1.220 39.707 38.487 -0.000 0.000 1.041 560 N HN 0.395 8.775 8.380 -0.000 0.000 0.510 561 V N 0.000 119.914 119.914 -0.000 0.000 2.409 561 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 561 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 561 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 561 V HN 0.000 8.190 8.190 -0.000 0.000 0.556