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 1nvq_1_B DATA FIRST_RESID 301 DATA SEQUENCE ASVSA 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 301 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 301 A C 0.000 177.584 177.584 -0.000 0.000 1.274 301 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 301 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 302 S N -0.695 115.005 115.700 -0.000 0.000 2.643 302 S HA 0.945 5.415 4.470 -0.000 0.000 0.270 302 S C -0.593 174.007 174.600 -0.000 0.000 1.166 302 S CA -0.122 58.078 58.200 -0.000 0.000 0.815 302 S CB 1.054 64.254 63.200 -0.000 0.000 1.139 302 S HN 2.409 10.719 8.310 -0.000 0.000 0.472 303 V N -1.524 118.390 119.914 -0.000 0.000 3.206 303 V HA 0.974 5.094 4.120 -0.000 0.000 0.305 303 V C -0.430 175.664 176.094 -0.000 0.000 1.257 303 V CA -0.434 61.867 62.300 -0.000 0.000 1.057 303 V CB 1.228 33.051 31.823 -0.000 0.000 1.075 303 V HN 1.560 9.750 8.190 -0.000 0.000 0.443 304 S N 0.978 116.678 115.700 -0.000 0.000 2.578 304 S HA 0.964 5.434 4.470 -0.000 0.000 0.301 304 S C 0.015 174.615 174.600 -0.000 0.000 1.091 304 S CA -0.116 58.084 58.200 -0.000 0.000 1.032 304 S CB 1.620 64.820 63.200 -0.000 0.000 1.064 304 S HN 2.089 10.399 8.310 -0.000 0.000 0.508 305 A N 0.000 122.820 122.820 -0.000 0.000 0.000 305 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 305 A CA 0.000 52.037 52.037 -0.000 0.000 0.000 305 A CB 0.000 19.000 19.000 -0.000 0.000 0.000 305 A HN 0.000 8.150 8.150 -0.000 0.000 0.000