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 2axg_1_C DATA FIRST_RESID 1 DATA SEQUENCE APQPAPENAY 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 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.004 0.000 1.274 1 A CA 0.000 52.039 52.037 0.003 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 P HA 0.317 nan 4.420 nan 0.000 0.274 2 P C -0.581 176.722 177.300 0.006 0.000 1.246 2 P CA -0.381 62.723 63.100 0.007 0.000 0.795 2 P CB 0.588 32.293 31.700 0.009 0.000 1.006 3 Q N 1.982 121.786 119.800 0.006 0.000 2.242 3 Q HA -0.009 4.331 4.340 0.000 0.000 0.284 3 Q C -1.354 174.648 176.000 0.005 0.000 1.130 3 Q CA -0.816 54.989 55.803 0.004 0.000 0.940 3 Q CB 0.764 29.504 28.738 0.003 0.000 1.146 3 Q HN 0.353 nan 8.270 nan 0.000 0.388 4 P HA -0.050 nan 4.420 nan 0.000 0.213 4 P C -0.125 177.177 177.300 0.003 0.000 1.169 4 P CA 0.615 63.717 63.100 0.003 0.000 0.885 4 P CB -0.169 31.532 31.700 0.002 0.000 0.779 5 A N 1.998 124.818 122.820 0.000 0.000 2.609 5 A HA 0.115 4.435 4.320 0.000 0.000 0.232 5 A C -1.925 175.659 177.584 0.001 0.000 1.041 5 A CA -0.442 51.595 52.037 -0.001 0.000 0.753 5 A CB -1.627 17.371 19.000 -0.004 0.000 0.966 5 A HN 0.212 nan 8.150 nan 0.000 0.510 6 P HA 0.046 nan 4.420 nan 0.000 0.260 6 P C -0.172 177.130 177.300 0.003 0.000 1.172 6 P CA 0.508 63.611 63.100 0.005 0.000 0.760 6 P CB 0.337 32.040 31.700 0.005 0.000 0.773 7 E N 2.255 122.462 120.200 0.010 0.000 2.366 7 E HA 0.088 4.438 4.350 0.000 0.000 0.266 7 E C 0.296 176.900 176.600 0.006 0.000 1.051 7 E CA -0.433 55.971 56.400 0.007 0.000 0.884 7 E CB 0.565 30.281 29.700 0.027 0.000 1.006 7 E HN 0.401 nan 8.360 nan 0.000 0.417 8 N N 1.022 119.711 118.700 -0.018 0.000 2.499 8 N HA 0.164 4.905 4.740 0.000 0.000 0.281 8 N C -0.930 174.579 175.510 -0.002 0.000 1.098 8 N CA -0.206 52.834 53.050 -0.018 0.000 0.979 8 N CB 1.262 39.722 38.487 -0.045 0.000 1.121 8 N HN 0.489 nan 8.380 nan 0.000 0.466 9 A N 3.182 126.028 122.820 0.044 0.000 2.466 9 A HA 0.160 4.481 4.320 0.000 0.000 0.238 9 A C -0.210 177.450 177.584 0.127 0.000 1.074 9 A CA 0.085 52.196 52.037 0.123 0.000 0.774 9 A CB -0.048 19.009 19.000 0.095 0.000 1.015 9 A HN 0.678 nan 8.150 nan 0.000 0.498 10 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 10 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 10 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 10 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 10 Y HN 0.000 nan 8.280 nan 0.000 0.758