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 1zys_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 -0.039 115.661 115.700 -0.000 0.000 2.651 302 S HA 0.952 5.422 4.470 -0.000 0.000 0.279 302 S C -0.546 174.054 174.600 -0.000 0.000 1.148 302 S CA -0.147 58.053 58.200 -0.000 0.000 0.837 302 S CB 1.399 64.599 63.200 -0.000 0.000 1.138 302 S HN 2.369 10.679 8.310 -0.000 0.000 0.478 303 V N -1.063 118.851 119.914 -0.000 0.000 3.087 303 V HA 0.949 5.069 4.120 -0.000 0.000 0.306 303 V C -0.418 175.676 176.094 -0.000 0.000 1.187 303 V CA -0.440 61.860 62.300 -0.000 0.000 0.999 303 V CB 1.308 33.131 31.823 -0.000 0.000 1.049 303 V HN 1.448 9.638 8.190 -0.000 0.000 0.431 304 S N 2.155 117.855 115.700 -0.000 0.000 2.593 304 S HA 0.969 5.439 4.470 -0.000 0.000 0.297 304 S C 0.104 174.704 174.600 -0.000 0.000 1.112 304 S CA -0.135 58.065 58.200 -0.000 0.000 1.043 304 S CB 1.671 64.871 63.200 -0.000 0.000 1.054 304 S HN 2.111 10.421 8.310 -0.000 0.000 0.516 305 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