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 1w72_1_F DATA FIRST_RESID 1 DATA SEQUENCE EADPTGHSY 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.596 176.600 -0.007 0.000 1.382 1 E CA 0.000 56.397 56.400 -0.006 0.000 0.976 1 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 2 A N 3.118 125.932 122.820 -0.010 0.000 2.272 2 A HA 0.371 4.691 4.320 -0.000 0.000 0.275 2 A C -0.178 177.395 177.584 -0.018 0.000 1.096 2 A CA -0.329 51.700 52.037 -0.013 0.000 0.822 2 A CB 0.774 19.765 19.000 -0.015 0.000 1.088 2 A HN 0.597 nan 8.150 nan 0.000 0.495 3 D N 0.448 120.834 120.400 -0.023 0.000 2.313 3 D HA 0.346 4.986 4.640 -0.000 0.000 0.239 3 D C -1.240 175.033 176.300 -0.046 0.000 1.142 3 D CA -1.406 52.575 54.000 -0.032 0.000 0.847 3 D CB 1.138 41.919 40.800 -0.033 0.000 1.082 3 D HN 0.274 nan 8.370 nan 0.000 0.480 4 P HA 0.020 nan 4.420 nan 0.000 0.236 4 P C 0.123 177.374 177.300 -0.082 0.000 1.177 4 P CA 0.001 63.070 63.100 -0.053 0.000 0.773 4 P CB 0.257 31.934 31.700 -0.037 0.000 0.878 5 T N 0.979 115.465 114.554 -0.114 0.000 2.814 5 T HA 0.453 4.803 4.350 -0.000 0.000 0.297 5 T C 0.562 175.085 174.700 -0.293 0.000 0.956 5 T CA 0.034 62.014 62.100 -0.200 0.000 1.123 5 T CB 0.978 69.704 68.868 -0.236 0.000 0.902 5 T HN 0.075 nan 8.240 nan 0.000 0.528 6 G N 2.529 111.165 108.800 -0.273 0.000 2.417 6 G HA2 0.559 4.519 3.960 -0.000 0.000 0.320 6 G HA3 0.559 4.519 3.960 -0.000 0.000 0.320 6 G C -1.219 173.555 174.900 -0.210 0.000 1.204 6 G CA -0.532 44.432 45.100 -0.226 0.000 0.923 6 G HN 0.821 nan 8.290 nan 0.000 0.466 7 H N 0.883 119.931 119.070 -0.037 0.000 2.529 7 H HA 0.469 5.025 4.556 -0.000 0.000 0.348 7 H C 0.166 175.448 175.328 -0.077 0.000 1.079 7 H CA -0.627 55.405 56.048 -0.026 0.000 1.198 7 H CB 2.084 31.857 29.762 0.019 0.000 1.521 7 H HN 0.549 nan 8.280 nan 0.000 0.514 8 S N 2.538 118.281 115.700 0.072 0.000 2.579 8 S HA 0.111 4.581 4.470 -0.000 0.000 0.275 8 S C -0.224 174.420 174.600 0.074 0.000 1.345 8 S CA -0.412 57.776 58.200 -0.021 0.000 1.031 8 S CB 0.346 63.553 63.200 0.012 0.000 0.892 8 S HN 0.448 nan 8.310 nan 0.000 0.529 9 Y N 0.000 120.322 120.300 0.036 0.000 2.660 9 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 9 Y CA 0.000 58.114 58.100 0.024 0.000 1.940 9 Y CB 0.000 38.471 38.460 0.019 0.000 1.050 9 Y HN 0.000 nan 8.280 nan 0.000 0.758