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 3liy_1_K DATA FIRST_RESID 402 DATA SEQUENCE APQVXVMH 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 402 A HA 0.000 nan 4.320 nan 0.000 0.244 402 A C 0.000 177.582 177.584 -0.003 0.000 1.274 402 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 402 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 403 P HA 0.100 nan 4.420 nan 0.000 0.266 403 P C -0.791 176.507 177.300 -0.005 0.000 1.193 403 P CA 0.541 63.639 63.100 -0.004 0.000 0.770 403 P CB 0.409 32.107 31.700 -0.004 0.000 0.836 404 Q N 0.797 120.594 119.800 -0.005 0.000 2.241 404 Q HA 0.501 4.841 4.340 0.000 0.000 0.254 404 Q C -0.273 175.722 176.000 -0.007 0.000 0.917 404 Q CA -0.769 55.031 55.803 -0.006 0.000 0.919 404 Q CB 1.597 30.331 28.738 -0.006 0.000 1.237 404 Q HN 0.240 nan 8.270 nan 0.000 0.434 408 M N 4.623 124.120 119.600 -0.171 0.000 2.395 408 M HA 0.639 5.119 4.480 0.000 0.000 0.307 408 M C -0.643 175.539 176.300 -0.196 0.000 1.091 408 M CA -0.595 54.626 55.300 -0.132 0.000 0.919 408 M CB 2.314 34.882 32.600 -0.054 0.000 1.662 408 M HN 0.671 nan 8.290 nan 0.000 0.440 409 H N 0.000 119.070 119.070 -0.000 0.000 2.539 409 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 409 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 409 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 409 H HN 0.000 nan 8.280 nan 0.000 0.496