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 3cpl_1_F DATA FIRST_RESID 1 DATA SEQUENCE ASNENAETM 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 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 S N 1.803 117.503 115.700 -0.000 0.000 2.626 2 S HA 0.514 4.984 4.470 -0.000 0.000 0.257 2 S C 0.237 174.837 174.600 -0.000 0.000 1.288 2 S CA -0.168 58.032 58.200 -0.000 0.000 0.980 2 S CB 0.714 63.914 63.200 -0.000 0.000 0.975 2 S HN 0.992 9.302 8.310 -0.000 0.000 0.577 3 N N -0.170 118.530 118.700 -0.000 0.000 2.272 3 N HA 0.173 4.913 4.740 -0.000 0.000 0.305 3 N C -1.419 174.091 175.510 -0.000 0.000 1.103 3 N CA -0.468 52.582 53.050 -0.000 0.000 0.791 3 N CB 1.452 39.939 38.487 -0.000 0.000 1.356 3 N HN 0.593 8.973 8.380 -0.000 0.000 0.486 4 E N 1.668 121.868 120.200 -0.000 0.000 2.289 4 E HA 0.157 4.507 4.350 -0.000 0.000 0.278 4 E C -0.323 176.277 176.600 -0.000 0.000 1.032 4 E CA -0.116 56.284 56.400 -0.000 0.000 0.854 4 E CB 0.757 30.457 29.700 -0.000 0.000 1.046 4 E HN 0.542 8.902 8.360 -0.000 0.000 0.409 5 N N 0.372 119.072 118.700 -0.000 0.000 2.371 5 N HA 0.179 4.919 4.740 -0.000 0.000 0.243 5 N C 0.293 175.803 175.510 -0.000 0.000 1.287 5 N CA -0.126 52.924 53.050 -0.000 0.000 0.911 5 N CB 0.777 39.264 38.487 -0.000 0.000 1.142 5 N HN 0.509 8.889 8.380 -0.000 0.000 0.451 6 A N 1.145 123.965 122.820 -0.000 0.000 3.563 6 A HA 0.217 4.537 4.320 -0.000 0.000 0.195 6 A C -0.102 177.482 177.584 -0.000 0.000 1.891 6 A CA 0.127 52.164 52.037 -0.000 0.000 1.864 6 A CB -0.459 18.541 19.000 -0.000 0.000 1.323 6 A HN 0.638 8.788 8.150 -0.000 0.000 0.390 7 E N 1.472 121.672 120.200 -0.000 0.000 2.384 7 E HA 0.332 4.682 4.350 -0.000 0.000 0.266 7 E C 0.306 176.906 176.600 -0.000 0.000 1.012 7 E CA 0.557 56.957 56.400 -0.000 0.000 0.901 7 E CB 0.390 30.090 29.700 -0.000 0.000 0.967 7 E HN 0.605 8.965 8.360 -0.000 0.000 0.435 8 T N 0.835 115.389 114.554 -0.000 0.000 2.795 8 T HA 0.151 4.501 4.350 -0.000 0.000 0.314 8 T C 0.893 175.593 174.700 -0.000 0.000 1.069 8 T CA -0.530 61.570 62.100 -0.000 0.000 1.071 8 T CB 0.397 69.265 68.868 -0.000 0.000 0.988 8 T HN 0.323 8.563 8.240 -0.000 0.000 0.543 9 M N 0.000 119.600 119.600 -0.000 0.000 2.572 9 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 9 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 9 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 9 M HN 0.000 8.290 8.290 -0.000 0.000 0.411