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 1hff_1_A DATA FIRST_RESID 1 DATA SEQUENCE LGASWHRPDK 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 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 1 L C 0.000 176.877 176.870 0.011 0.000 1.165 1 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 1 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 2 G N 0.513 109.329 108.800 0.027 0.000 3.495 2 G HA2 0.902 4.901 3.960 0.066 0.000 0.178 2 G HA3 0.902 4.885 3.960 0.038 0.000 0.178 2 G C -1.496 173.439 174.900 0.059 0.000 1.262 2 G CA 0.413 45.542 45.100 0.048 0.000 1.096 2 G HN 0.715 9.019 8.290 0.025 0.000 0.727 3 A N -0.326 122.550 122.820 0.092 0.000 2.548 3 A HA 0.348 4.706 4.320 0.064 0.000 0.262 3 A C -1.168 176.496 177.584 0.134 0.000 1.271 3 A CA -0.369 51.720 52.037 0.087 0.000 0.839 3 A CB 0.865 19.904 19.000 0.064 0.000 1.381 3 A HN 0.194 8.418 8.150 0.124 0.000 0.468 4 S N -0.695 115.071 115.700 0.110 0.000 2.537 4 S HA -0.062 4.510 4.470 0.170 0.000 0.286 4 S C -1.030 173.709 174.600 0.232 0.000 1.299 4 S CA 0.081 58.371 58.200 0.150 0.000 1.067 4 S CB 0.362 63.612 63.200 0.083 0.000 0.864 4 S HN -0.157 8.194 8.310 0.068 0.000 0.494 5 W N 4.667 126.020 121.300 0.087 0.000 2.361 5 W HA 0.125 4.836 4.660 0.086 0.000 0.309 5 W C -0.646 175.987 176.519 0.189 0.000 1.122 5 W CA -0.522 56.884 57.345 0.100 0.000 1.208 5 W CB 0.877 30.371 29.460 0.057 0.000 1.246 5 W HN 0.015 8.426 8.180 0.384 0.000 0.490 6 H N 3.822 122.653 119.070 -0.399 0.000 3.058 6 H HA 0.086 4.558 4.556 -0.139 0.000 0.258 6 H C -1.323 173.681 175.328 -0.539 0.000 1.015 6 H CA -0.560 55.297 56.048 -0.318 0.000 1.210 6 H CB 1.479 31.105 29.762 -0.227 0.000 1.481 6 H HN 0.276 8.258 8.280 -0.496 0.000 0.492 7 R N -3.979 115.850 120.500 -1.118 0.000 3.528 7 R HA -0.067 3.058 4.340 -2.026 0.000 0.389 7 R C -1.812 174.157 176.300 -0.551 0.000 0.757 7 R CA -0.285 55.137 56.100 -1.130 0.000 1.197 7 R CB -1.306 28.682 30.300 -0.521 0.000 2.101 7 R HN -0.233 7.065 8.270 -1.620 0.000 0.473 8 P HA 0.079 4.396 4.420 -0.172 0.000 0.226 8 P C -1.424 175.812 177.300 -0.107 0.000 1.758 8 P CA -0.351 62.647 63.100 -0.170 0.000 0.896 8 P CB -1.004 30.646 31.700 -0.083 0.000 1.784 9 D N 0.932 121.260 120.400 -0.120 0.000 3.278 9 D HA -0.396 4.197 4.640 -0.078 0.000 0.233 9 D C -0.915 175.355 176.300 -0.050 0.000 1.149 9 D CA 1.405 55.361 54.000 -0.074 0.000 0.957 9 D CB -0.701 40.068 40.800 -0.051 0.000 0.913 9 D HN -0.311 7.854 8.370 -0.168 0.104 0.409 10 K N 0.000 120.371 120.400 -0.048 0.000 2.780 10 K HA 0.000 4.313 4.320 -0.011 0.000 0.191 10 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 10 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 10 K HN 0.000 8.210 8.250 -0.067 0.000 0.543