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 3lny_1_B DATA FIRST_RESID 3 DATA SEQUENCE EQVSAV 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 3 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 3 E C 0.000 176.600 176.600 -0.000 0.000 1.382 3 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 3 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 4 Q N 2.110 121.910 119.800 -0.000 0.000 2.294 4 Q HA 0.239 4.579 4.340 -0.000 0.000 0.257 4 Q C -0.588 175.412 176.000 -0.000 0.000 0.955 4 Q CA -0.011 55.792 55.803 -0.000 0.000 0.936 4 Q CB 0.768 29.506 28.738 -0.000 0.000 1.188 4 Q HN 0.111 8.381 8.270 -0.000 0.000 0.420 5 V N 5.050 124.964 119.914 -0.000 0.000 2.540 5 V HA 0.206 4.326 4.120 -0.000 0.000 0.302 5 V C -0.862 175.232 176.094 -0.000 0.000 1.035 5 V CA -0.558 61.742 62.300 -0.000 0.000 0.873 5 V CB 1.309 33.132 31.823 -0.000 0.000 0.992 5 V HN 0.224 8.414 8.190 -0.000 0.000 0.428 6 S N 5.266 120.966 115.700 -0.000 0.000 2.536 6 S HA 0.327 4.797 4.470 -0.000 0.000 0.287 6 S C -1.052 173.548 174.600 -0.000 0.000 1.101 6 S CA -0.734 57.466 58.200 -0.000 0.000 0.950 6 S CB 1.468 64.668 63.200 -0.000 0.000 1.056 6 S HN 0.032 8.342 8.310 -0.000 0.000 0.481 7 A N 3.538 126.358 122.820 -0.000 0.000 2.366 7 A HA 0.222 4.542 4.320 -0.000 0.000 0.272 7 A C -0.734 176.850 177.584 -0.000 0.000 1.135 7 A CA -0.055 51.982 52.037 -0.000 0.000 0.804 7 A CB 0.243 19.243 19.000 -0.000 0.000 1.064 7 A HN 0.259 8.409 8.150 -0.000 0.000 0.499 8 V N 0.000 119.914 119.914 -0.000 0.000 2.409 8 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 8 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 8 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 8 V HN 0.000 8.190 8.190 -0.000 0.000 0.556