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 3h85_1_P DATA FIRST_RESID 1 DATA SEQUENCE SWVYSPLH 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.497 174.600 -0.172 0.000 1.055 1 S CA 0.000 58.152 58.200 -0.079 0.000 1.107 1 S CB 0.000 63.166 63.200 -0.056 0.000 0.593 2 W N 1.490 122.692 121.300 -0.162 0.000 3.330 2 W HA 0.655 5.315 4.660 0.000 0.000 0.364 2 W C -0.024 176.355 176.519 -0.233 0.000 1.369 2 W CA -0.567 56.681 57.345 -0.162 0.000 1.094 2 W CB 0.848 30.227 29.460 -0.135 0.000 1.857 2 W HN 0.617 nan 8.180 nan 0.000 0.646 3 V N 0.893 120.963 119.914 0.259 0.000 2.607 3 V HA 0.272 4.392 4.120 -0.000 0.000 0.289 3 V C -0.812 175.287 176.094 0.008 0.000 1.053 3 V CA -0.575 61.783 62.300 0.096 0.000 0.996 3 V CB 0.333 32.256 31.823 0.167 0.000 0.995 3 V HN 0.317 nan 8.190 nan 0.000 0.476 4 Y N 3.168 123.519 120.300 0.084 0.000 2.357 4 Y HA 0.480 5.030 4.550 -0.000 0.000 0.340 4 Y C 1.161 177.075 175.900 0.023 0.000 1.260 4 Y CA 0.620 58.747 58.100 0.045 0.000 1.425 4 Y CB 1.022 39.500 38.460 0.030 0.000 1.326 4 Y HN 0.842 nan 8.280 nan 0.000 0.580 5 S N 1.635 117.445 115.700 0.183 0.000 2.599 5 S HA 0.550 5.020 4.470 -0.000 0.000 0.294 5 S C -2.553 172.086 174.600 0.064 0.000 1.094 5 S CA -1.392 56.859 58.200 0.085 0.000 0.931 5 S CB 1.308 64.523 63.200 0.025 0.000 1.093 5 S HN 0.379 nan 8.310 nan 0.000 0.488 6 P HA 0.143 nan 4.420 nan 0.000 0.266 6 P C 0.739 178.016 177.300 -0.038 0.000 1.195 6 P CA -0.460 62.645 63.100 0.009 0.000 0.768 6 P CB 0.366 32.080 31.700 0.024 0.000 0.838 7 L N 2.527 123.689 121.223 -0.102 0.000 2.042 7 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 7 L C 0.748 177.365 176.870 -0.422 0.000 1.076 7 L CA 1.968 56.638 54.840 -0.282 0.000 0.749 7 L CB -0.941 40.877 42.059 -0.403 0.000 0.893 7 L HN 0.512 nan 8.230 nan 0.000 0.432 8 H N 0.000 119.075 119.070 0.008 0.000 2.539 8 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 8 H CA 0.000 56.050 56.048 0.004 0.000 1.023 8 H CB 0.000 29.763 29.762 0.002 0.000 1.292 8 H HN 0.000 nan 8.280 nan 0.000 0.496