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 3cdw_1_H DATA FIRST_RESID 7 DATA SEQUENCE PNQKPRVPT 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 7 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 7 P C 0.000 177.300 177.300 -0.000 0.000 1.155 7 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 7 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 8 N N 0.345 119.045 118.700 -0.000 0.000 2.482 8 N HA 0.319 5.059 4.740 -0.000 0.000 0.260 8 N C -0.093 175.417 175.510 -0.000 0.000 1.236 8 N CA -0.279 52.770 53.050 -0.000 0.000 0.938 8 N CB 0.636 39.123 38.487 -0.000 0.000 1.128 8 N HN 0.405 8.785 8.380 -0.000 0.000 0.448 9 Q N 1.420 121.220 119.800 -0.000 0.000 2.205 9 Q HA 0.254 4.594 4.340 -0.000 0.000 0.249 9 Q C 0.407 176.407 176.000 -0.000 0.000 0.948 9 Q CA -0.827 54.975 55.803 -0.000 0.000 0.895 9 Q CB 1.467 30.205 28.738 -0.000 0.000 1.249 9 Q HN 0.388 8.658 8.270 -0.000 0.000 0.458 10 K N 1.169 121.569 120.400 -0.000 0.000 2.044 10 K HA -0.089 4.231 4.320 -0.000 0.000 0.210 10 K C -0.947 175.653 176.600 -0.000 0.000 1.049 10 K CA 1.806 58.093 56.287 -0.000 0.000 0.927 10 K CB -1.195 31.305 32.500 -0.000 0.000 0.713 10 K HN 0.547 8.797 8.250 -0.000 0.000 0.443 11 P HA -0.134 4.286 4.420 -0.000 0.000 0.216 11 P C 0.610 177.910 177.300 -0.000 0.000 1.150 11 P CA 1.536 64.636 63.100 -0.000 0.000 0.837 11 P CB 0.038 31.738 31.700 -0.000 0.000 0.786 12 R N -1.349 119.151 120.500 -0.000 0.000 2.093 12 R HA 0.123 4.463 4.340 -0.000 0.000 0.224 12 R C 0.273 176.573 176.300 -0.000 0.000 1.101 12 R CA 0.722 56.822 56.100 -0.000 0.000 0.979 12 R CB -0.099 30.201 30.300 -0.000 0.000 0.877 12 R HN 0.060 8.330 8.270 -0.000 0.000 0.441 13 V N 2.344 122.258 119.914 -0.000 0.000 2.760 13 V HA 0.326 4.446 4.120 -0.000 0.000 0.309 13 V C -2.379 173.715 176.094 -0.000 0.000 1.077 13 V CA -1.934 60.366 62.300 -0.000 0.000 0.910 13 V CB 2.779 34.602 31.823 -0.000 0.000 1.008 13 V HN 0.021 8.211 8.190 -0.000 0.000 0.424 14 P HA 0.681 5.101 4.420 -0.000 0.000 0.304 14 P C -0.761 176.539 177.300 -0.000 0.000 1.310 14 P CA -0.371 62.729 63.100 -0.000 0.000 0.796 14 P CB 2.023 33.723 31.700 -0.000 0.000 1.297 15 T N 0.000 114.554 114.554 -0.000 0.000 3.816 15 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 15 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 15 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 15 T HN 0.000 8.240 8.240 -0.000 0.000 0.658