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 1nvr_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 0.235 115.935 115.700 -0.000 0.000 2.638 302 S HA 0.956 5.426 4.470 -0.000 0.000 0.274 302 S C -0.544 174.056 174.600 -0.000 0.000 1.157 302 S CA -0.157 58.042 58.200 -0.000 0.000 0.826 302 S CB 1.448 64.648 63.200 -0.000 0.000 1.139 302 S HN 2.338 10.648 8.310 -0.000 0.000 0.474 303 V N -1.196 118.718 119.914 -0.000 0.000 3.147 303 V HA 0.956 5.076 4.120 -0.000 0.000 0.306 303 V C -0.363 175.731 176.094 -0.000 0.000 1.209 303 V CA -0.392 61.908 62.300 -0.000 0.000 1.023 303 V CB 1.232 33.055 31.823 -0.000 0.000 1.059 303 V HN 1.508 9.698 8.190 -0.000 0.000 0.435 304 S N 1.733 117.433 115.700 -0.000 0.000 2.638 304 S HA 0.973 5.443 4.470 -0.000 0.000 0.298 304 S C 0.054 174.654 174.600 -0.000 0.000 1.111 304 S CA -0.116 58.084 58.200 -0.000 0.000 1.027 304 S CB 1.693 64.894 63.200 -0.000 0.000 1.064 304 S HN 2.158 10.468 8.310 -0.000 0.000 0.525 305 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