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 1n59_1_Q DATA FIRST_RESID 2 DATA SEQUENCE AVYNFATM 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.602 177.584 0.031 0.000 1.274 2 A CA 0.000 52.050 52.037 0.021 0.000 0.836 2 A CB 0.000 19.012 19.000 0.020 0.000 0.831 3 V N 0.735 120.673 119.914 0.040 0.000 3.178 3 V HA 0.229 4.349 4.120 -0.000 0.000 0.306 3 V C 0.416 176.535 176.094 0.041 0.000 1.107 3 V CA 0.720 63.053 62.300 0.054 0.000 1.195 3 V CB 0.204 32.065 31.823 0.062 0.000 0.993 3 V HN 0.813 nan 8.190 nan 0.000 0.493 4 Y N 2.003 122.162 120.300 -0.236 0.000 2.432 4 Y HA 0.394 4.944 4.550 -0.000 0.000 0.322 4 Y C 0.527 176.185 175.900 -0.403 0.000 1.246 4 Y CA -1.590 56.276 58.100 -0.389 0.000 1.268 4 Y CB 1.107 39.170 38.460 -0.663 0.000 1.276 4 Y HN 0.594 nan 8.280 nan 0.000 0.499 5 N N 4.155 122.208 118.700 -1.077 0.000 2.558 5 N HA 0.137 4.877 4.740 -0.000 0.000 0.233 5 N C -1.372 173.525 175.510 -1.020 0.000 1.038 5 N CA -0.025 52.561 53.050 -0.772 0.000 0.934 5 N CB -0.150 38.011 38.487 -0.544 0.000 1.175 5 N HN 0.377 nan 8.380 nan 0.000 0.512 6 F N 1.169 120.884 119.950 -0.392 0.000 2.506 6 F HA 0.225 4.752 4.527 -0.000 0.000 0.351 6 F C 1.430 177.151 175.800 -0.131 0.000 1.136 6 F CA -0.363 57.531 58.000 -0.176 0.000 1.298 6 F CB 0.509 39.505 39.000 -0.007 0.000 1.145 6 F HN 0.293 nan 8.300 nan 0.000 0.593 7 A N 1.033 123.941 122.820 0.145 0.000 2.242 7 A HA 0.642 4.962 4.320 -0.000 0.000 0.304 7 A C -0.105 177.528 177.584 0.082 0.000 1.100 7 A CA -0.319 51.766 52.037 0.080 0.000 0.860 7 A CB 0.248 19.299 19.000 0.086 0.000 1.168 7 A HN 0.741 nan 8.150 nan 0.000 0.503 8 T N -0.804 113.778 114.554 0.048 0.000 2.882 8 T HA 0.622 4.972 4.350 -0.000 0.000 0.287 8 T C 0.215 174.936 174.700 0.035 0.000 0.992 8 T CA -0.445 61.676 62.100 0.035 0.000 1.076 8 T CB 0.418 69.297 68.868 0.020 0.000 0.961 8 T HN 0.489 nan 8.240 nan 0.000 0.490 9 M N 0.000 119.616 119.600 0.026 0.000 2.572 9 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 9 M CA 0.000 55.314 55.300 0.024 0.000 0.988 9 M CB 0.000 32.611 32.600 0.018 0.000 1.302 9 M HN 0.000 nan 8.290 nan 0.000 0.411