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 1yvh_1_B DATA FIRST_RESID 4 DATA SEQUENCE RAVENQXSF 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.301 176.300 0.001 0.000 0.893 4 R CA 0.000 56.100 56.100 0.001 0.000 0.921 4 R CB 0.000 30.300 30.300 0.000 0.000 0.687 5 A N 2.238 125.059 122.820 0.001 0.000 2.388 5 A HA 0.552 4.872 4.320 0.000 0.000 0.257 5 A C -0.587 176.998 177.584 0.001 0.000 1.095 5 A CA -0.349 51.689 52.037 0.001 0.000 0.791 5 A CB 0.745 19.746 19.000 0.001 0.000 1.029 5 A HN 0.355 nan 8.150 nan 0.000 0.489 6 V N 3.414 123.329 119.914 0.002 0.000 2.427 6 V HA 0.203 4.323 4.120 0.000 0.000 0.286 6 V C 0.122 176.218 176.094 0.003 0.000 1.034 6 V CA -0.762 61.539 62.300 0.002 0.000 0.893 6 V CB 1.348 33.173 31.823 0.003 0.000 0.982 6 V HN 0.950 nan 8.190 nan 0.000 0.452 7 E N 3.347 123.549 120.200 0.003 0.000 2.437 7 E HA 0.055 4.405 4.350 0.000 0.000 0.263 7 E C -0.040 176.564 176.600 0.006 0.000 1.030 7 E CA 0.025 56.427 56.400 0.004 0.000 0.934 7 E CB 0.277 29.978 29.700 0.002 0.000 0.943 7 E HN 0.520 nan 8.360 nan 0.000 0.444 8 N N 2.247 120.951 118.700 0.008 0.000 2.508 8 N HA -0.002 4.738 4.740 0.000 0.000 0.264 8 N C 0.470 175.988 175.510 0.014 0.000 1.216 8 N CA 0.062 53.118 53.050 0.010 0.000 0.943 8 N CB 0.699 39.193 38.487 0.011 0.000 1.113 8 N HN 0.318 nan 8.380 nan 0.000 0.447 12 F N 0.000 119.950 119.950 -0.000 0.000 2.286 12 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 12 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 12 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 12 F HN 0.000 nan 8.300 nan 0.000 0.574