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 2xjh_1_A DATA FIRST_RESID 2 DATA SEQUENCE GScYXXScM 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 2 G C 0.000 174.951 174.900 0.085 0.000 0.946 2 G CA 0.000 45.139 45.100 0.065 0.000 0.502 3 S N -1.546 114.190 115.700 0.058 0.000 2.650 3 S HA 0.071 4.542 4.470 0.002 0.000 0.219 3 S C 1.491 176.127 174.600 0.061 0.000 0.960 3 S CA 1.080 59.312 58.200 0.054 0.000 0.925 3 S CB -0.878 62.342 63.200 0.032 0.000 0.775 3 S HN 1.674 nan 8.310 nan 0.000 0.525 4 c N -0.667 117.976 118.600 0.072 0.000 2.742 4 c HA 0.538 5.109 4.570 0.002 0.000 0.283 4 c C 0.581 174.711 174.090 0.067 0.000 1.451 4 c CA -1.690 54.671 56.329 0.053 0.000 1.785 4 c CB -2.575 39.950 42.510 0.026 0.000 2.664 4 c HN 0.529 nan 8.230 nan 0.000 0.544 9 c N 1.874 120.479 118.600 0.007 0.000 2.419 9 c HA 0.309 4.880 4.570 0.002 0.000 0.283 9 c C 1.650 175.749 174.090 0.014 0.000 1.373 9 c CA -0.201 56.134 56.329 0.011 0.000 1.781 9 c CB -1.426 41.093 42.510 0.015 0.000 1.886 9 c HN 0.584 nan 8.230 nan 0.000 0.520 10 M N 0.000 119.611 119.600 0.019 0.000 2.572 10 M HA 0.000 4.481 4.480 0.002 0.000 0.227 10 M CA 0.000 55.312 55.300 0.020 0.000 0.988 10 M CB 0.000 32.617 32.600 0.028 0.000 1.302 10 M HN 0.000 nan 8.290 nan 0.000 0.411