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 2bst_1_C DATA FIRST_RESID 1 DATA SEQUENCE SRYWAIRTR 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 0.000 174.690 174.600 0.150 0.000 1.055 1 S CA 0.000 58.261 58.200 0.102 0.000 1.107 1 S CB 0.000 63.261 63.200 0.102 0.000 0.593 2 R N 1.793 122.387 120.500 0.157 0.000 2.707 2 R HA 0.293 4.633 4.340 -0.000 0.000 0.270 2 R C -0.621 175.872 176.300 0.322 0.000 1.083 2 R CA -0.397 55.817 56.100 0.191 0.000 1.182 2 R CB 0.296 30.681 30.300 0.142 0.000 1.084 2 R HN 0.638 nan 8.270 nan 0.000 0.528 3 Y N 1.609 121.950 120.300 0.069 0.000 2.319 3 Y HA 0.061 4.611 4.550 -0.000 0.000 0.328 3 Y C 0.343 176.223 175.900 -0.034 0.000 1.133 3 Y CA -1.123 56.885 58.100 -0.153 0.000 1.265 3 Y CB 0.450 38.707 38.460 -0.337 0.000 1.218 3 Y HN 0.694 nan 8.280 nan 0.000 0.508 4 W N 4.329 125.299 121.300 -0.551 0.000 2.707 4 W HA 0.520 5.180 4.660 -0.000 0.000 0.308 4 W C 0.797 176.982 176.519 -0.556 0.000 1.063 4 W CA 0.003 57.090 57.345 -0.428 0.000 1.509 4 W CB -1.240 28.041 29.460 -0.298 0.000 1.245 4 W HN 0.756 nan 8.180 nan 0.000 0.479 5 A N 1.941 124.233 122.820 -0.879 0.000 1.924 5 A HA -0.140 4.180 4.320 -0.000 0.000 0.337 5 A C -0.319 177.123 177.584 -0.237 0.000 0.749 5 A CA 0.754 52.480 52.037 -0.518 0.000 1.513 5 A CB -1.274 17.290 19.000 -0.726 0.000 0.617 5 A HN 0.441 nan 8.150 nan 0.000 0.212 6 I N 3.091 123.616 120.570 -0.075 0.000 2.312 6 I HA 0.525 4.695 4.170 -0.000 0.000 0.291 6 I C 0.537 176.651 176.117 -0.006 0.000 1.031 6 I CA -0.165 61.120 61.300 -0.025 0.000 1.293 6 I CB 1.021 39.020 38.000 -0.002 0.000 1.403 6 I HN 0.687 nan 8.210 nan 0.000 0.484 7 R N 4.866 125.369 120.500 0.006 0.000 2.510 7 R HA 0.335 4.675 4.340 -0.000 0.000 0.287 7 R C -0.605 175.702 176.300 0.012 0.000 1.084 7 R CA -0.567 55.541 56.100 0.013 0.000 0.934 7 R CB 1.240 31.552 30.300 0.021 0.000 1.201 7 R HN 0.745 nan 8.270 nan 0.000 0.431 8 T N 0.788 115.347 114.554 0.009 0.000 2.868 8 T HA 0.495 4.845 4.350 -0.000 0.000 0.292 8 T C 0.447 175.150 174.700 0.005 0.000 1.028 8 T CA -0.607 61.497 62.100 0.007 0.000 1.059 8 T CB 0.876 69.748 68.868 0.006 0.000 0.991 8 T HN 0.546 nan 8.240 nan 0.000 0.531 9 R N 0.000 120.502 120.500 0.003 0.000 2.786 9 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 9 R CA 0.000 56.100 56.100 0.001 0.000 0.921 9 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 9 R HN 0.000 nan 8.270 nan 0.000 0.535