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 3h9s_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLWGYLQYV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.349 176.300 0.082 0.000 1.140 1 M CA 0.000 55.332 55.300 0.053 0.000 0.988 1 M CB 0.000 32.631 32.600 0.051 0.000 1.302 2 L N 3.588 124.865 121.223 0.090 0.000 2.492 2 L HA 0.107 4.447 4.340 -0.001 0.000 0.280 2 L C -0.286 176.714 176.870 0.217 0.000 1.240 2 L CA 0.373 55.294 54.840 0.135 0.000 0.831 2 L CB 0.376 42.491 42.059 0.092 0.000 1.100 2 L HN 0.767 nan 8.230 nan 0.000 0.505 3 W N 2.444 123.757 121.300 0.021 0.000 2.338 3 W HA 0.355 5.014 4.660 -0.002 0.000 0.307 3 W C 0.511 177.056 176.519 0.043 0.000 1.167 3 W CA -0.961 56.405 57.345 0.035 0.000 1.208 3 W CB 1.282 30.766 29.460 0.039 0.000 1.228 3 W HN 0.604 nan 8.180 nan 0.000 0.499 4 G N 4.340 113.149 108.800 0.016 0.000 3.233 4 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.227 4 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.227 4 G C -1.091 173.571 174.900 -0.397 0.000 1.175 4 G CA -0.066 44.934 45.100 -0.167 0.000 0.781 4 G HN 0.552 nan 8.290 nan 0.000 0.542 5 Y N -0.041 119.535 120.300 -1.206 0.000 2.457 5 Y HA 0.667 5.218 4.550 0.001 0.000 0.343 5 Y C -1.593 173.553 175.900 -1.258 0.000 0.994 5 Y CA -1.388 56.037 58.100 -1.126 0.000 1.031 5 Y CB 1.669 39.498 38.460 -1.052 0.000 1.246 5 Y HN -0.079 nan 8.280 nan 0.000 0.449 6 L N 4.480 125.018 121.223 -1.141 0.000 2.556 6 L HA 0.476 4.815 4.340 -0.001 0.000 0.257 6 L C -1.336 175.063 176.870 -0.786 0.000 0.955 6 L CA -0.698 53.700 54.840 -0.735 0.000 0.850 6 L CB 2.279 44.071 42.059 -0.446 0.000 1.398 6 L HN 0.646 nan 8.230 nan 0.000 0.412 7 Q N 0.777 120.295 119.800 -0.471 0.000 2.365 7 Q HA 0.603 4.943 4.340 -0.001 0.000 0.269 7 Q C -1.452 174.437 176.000 -0.185 0.000 1.061 7 Q CA -0.515 55.048 55.803 -0.400 0.000 0.816 7 Q CB 1.381 29.988 28.738 -0.218 0.000 1.325 7 Q HN 0.361 nan 8.270 nan 0.000 0.446 8 Y N 1.224 121.458 120.300 -0.110 0.000 2.607 8 Y HA 0.137 4.687 4.550 0.000 0.000 0.348 8 Y C 0.724 176.603 175.900 -0.035 0.000 1.261 8 Y CA -0.164 57.896 58.100 -0.066 0.000 1.480 8 Y CB 0.228 38.655 38.460 -0.056 0.000 1.358 8 Y HN 0.536 nan 8.280 nan 0.000 0.630 9 V N 0.000 120.016 119.914 0.170 0.000 2.409 9 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 9 V CA 0.000 62.352 62.300 0.087 0.000 1.235 9 V CB 0.000 31.858 31.823 0.059 0.000 1.184 9 V HN 0.000 nan 8.190 nan 0.000 0.556