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 2b9j_1_C DATA FIRST_RESID 72 DATA SEQUENCE KRGNIPKPLN L 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 72 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 72 K C 0.000 176.600 176.600 -0.000 0.000 0.988 72 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 72 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 73 R N 0.996 121.496 120.500 -0.000 0.000 4.394 73 R HA 0.317 4.657 4.340 -0.000 0.000 0.257 73 R C 0.179 176.479 176.300 -0.000 0.000 1.727 73 R CA 0.888 56.988 56.100 -0.000 0.000 1.497 73 R CB -0.378 29.922 30.300 -0.000 0.000 1.406 73 R HN 0.678 8.948 8.270 -0.000 0.000 0.745 74 G N -0.158 108.642 108.800 -0.000 0.000 2.341 74 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.196 74 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.196 74 G C -0.524 174.376 174.900 -0.000 0.000 1.231 74 G CA -0.408 44.692 45.100 -0.000 0.000 1.155 74 G HN 0.485 8.775 8.290 -0.000 0.000 0.529 75 N N 0.402 119.102 118.700 -0.000 0.000 2.814 75 N HA 0.443 5.183 4.740 -0.000 0.000 0.304 75 N C 0.568 176.078 175.510 -0.000 0.000 1.211 75 N CA 0.751 53.801 53.050 -0.000 0.000 1.158 75 N CB -0.411 38.076 38.487 -0.000 0.000 1.458 75 N HN 0.709 9.089 8.380 -0.000 0.000 0.519 76 I N 1.949 122.519 120.570 -0.000 0.000 2.588 76 I HA 0.232 4.402 4.170 -0.000 0.000 0.283 76 I C -1.148 174.969 176.117 -0.000 0.000 1.119 76 I CA -2.703 58.597 61.300 -0.000 0.000 1.419 76 I CB 0.374 38.374 38.000 -0.000 0.000 1.394 76 I HN 0.439 8.649 8.210 -0.000 0.000 0.562 77 P HA 0.130 4.550 4.420 -0.000 0.000 0.269 77 P C -0.257 177.043 177.300 -0.000 0.000 1.217 77 P CA -0.373 62.727 63.100 -0.000 0.000 0.783 77 P CB 0.212 31.912 31.700 -0.000 0.000 0.898 78 K N 2.621 123.021 120.400 -0.000 0.000 2.436 78 K HA 0.197 4.517 4.320 -0.000 0.000 0.275 78 K C -1.614 174.986 176.600 -0.000 0.000 0.999 78 K CA -0.974 55.313 56.287 -0.000 0.000 0.980 78 K CB -1.772 30.728 32.500 -0.000 0.000 0.919 78 K HN 0.547 8.797 8.250 -0.000 0.000 0.484 79 P HA 0.269 4.689 4.420 -0.000 0.000 0.272 79 P C -0.552 176.748 177.300 -0.000 0.000 1.223 79 P CA -0.422 62.678 63.100 -0.000 0.000 0.784 79 P CB 0.467 32.167 31.700 -0.000 0.000 0.923 80 L N 1.667 122.890 121.223 -0.000 0.000 2.431 80 L HA 0.348 4.688 4.340 -0.000 0.000 0.260 80 L C 0.926 177.796 176.870 -0.000 0.000 1.098 80 L CA -0.670 54.170 54.840 -0.000 0.000 0.800 80 L CB 0.276 42.335 42.059 -0.000 0.000 1.210 80 L HN 0.357 8.587 8.230 -0.000 0.000 0.465 81 N N 1.570 120.270 118.700 -0.000 0.000 2.817 81 N HA 0.479 5.219 4.740 -0.000 0.000 0.234 81 N C -1.149 174.361 175.510 -0.000 0.000 1.066 81 N CA -0.111 52.939 53.050 -0.000 0.000 0.926 81 N CB 0.072 38.559 38.487 -0.000 0.000 1.176 81 N HN 0.436 8.816 8.380 -0.000 0.000 0.506 82 L N 0.000 121.223 121.223 -0.000 0.000 0.000 82 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 82 L CA 0.000 54.840 54.840 -0.000 0.000 0.000 82 L CB 0.000 42.059 42.059 -0.000 0.000 0.000 82 L HN 0.000 8.230 8.230 -0.000 0.000 0.000