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 3o37_1_H DATA FIRST_RESID 1 DATA SEQUENCE ARTKQTARKS 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 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 R N 1.074 121.574 120.500 -0.000 0.000 2.233 2 R HA 0.539 4.879 4.340 -0.000 0.000 0.334 2 R C 0.275 176.575 176.300 -0.000 0.000 1.037 2 R CA 0.584 56.684 56.100 -0.000 0.000 0.920 2 R CB 0.420 30.720 30.300 -0.000 0.000 1.137 2 R HN 1.014 9.284 8.270 -0.000 0.000 0.492 3 T N 0.248 114.802 114.554 -0.000 0.000 2.902 3 T HA 0.554 4.904 4.350 -0.000 0.000 0.287 3 T C -0.049 174.651 174.700 -0.000 0.000 1.048 3 T CA -0.636 61.464 62.100 -0.000 0.000 0.941 3 T CB 1.519 70.387 68.868 -0.000 0.000 1.432 3 T HN 0.404 8.644 8.240 -0.000 0.000 0.586 4 K N -1.113 119.287 120.400 -0.000 0.000 2.507 4 K HA 0.434 4.754 4.320 -0.000 0.000 0.284 4 K C -1.624 174.976 176.600 -0.000 0.000 1.038 4 K CA -0.833 55.454 56.287 -0.000 0.000 0.903 4 K CB 2.020 34.520 32.500 -0.000 0.000 1.531 4 K HN 0.467 8.717 8.250 -0.000 0.000 0.430 5 Q N 1.588 121.388 119.800 -0.000 0.000 2.567 5 Q HA 0.253 4.593 4.340 -0.000 0.000 0.233 5 Q C -1.686 174.314 176.000 -0.000 0.000 0.833 5 Q CA -0.272 55.531 55.803 -0.000 0.000 0.844 5 Q CB 2.063 30.801 28.738 -0.000 0.000 1.423 5 Q HN 0.837 9.107 8.270 -0.000 0.000 0.442 6 T N -1.473 113.081 114.554 -0.000 0.000 2.893 6 T HA 0.812 5.162 4.350 -0.000 0.000 0.291 6 T C 0.108 174.808 174.700 -0.000 0.000 1.028 6 T CA -0.828 61.272 62.100 -0.000 0.000 0.995 6 T CB 1.879 70.747 68.868 -0.000 0.000 1.051 6 T HN 0.487 8.727 8.240 -0.000 0.000 0.470 7 A N 2.161 124.981 122.820 -0.000 0.000 2.561 7 A HA 0.326 4.646 4.320 -0.000 0.000 0.251 7 A C 0.709 178.293 177.584 -0.000 0.000 1.062 7 A CA -0.161 51.876 52.037 -0.000 0.000 0.761 7 A CB -0.356 18.644 19.000 -0.000 0.000 0.986 7 A HN 0.883 9.033 8.150 -0.000 0.000 0.510 8 R N 2.928 123.428 120.500 -0.000 0.000 2.401 8 R HA 0.142 4.482 4.340 -0.000 0.000 0.299 8 R C 0.104 176.404 176.300 -0.000 0.000 1.064 8 R CA -0.114 55.986 56.100 -0.000 0.000 1.000 8 R CB 0.454 30.754 30.300 -0.000 0.000 0.973 8 R HN 0.724 8.994 8.270 -0.000 0.000 0.438 9 K N 1.963 122.363 120.400 -0.000 0.000 2.230 9 K HA 0.138 4.458 4.320 -0.000 0.000 0.253 9 K C -0.120 176.480 176.600 -0.000 0.000 1.008 9 K CA 0.021 56.309 56.287 -0.000 0.000 0.910 9 K CB 1.107 33.607 32.500 -0.000 0.000 0.994 9 K HN 0.650 8.900 8.250 -0.000 0.000 0.495 10 S N 0.000 115.700 115.700 -0.000 0.000 2.498 10 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 10 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 10 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 10 S HN 0.000 8.310 8.310 -0.000 0.000 0.517