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 1nx0_1_E DATA FIRST_RESID 801 DATA SEQUENCE AKAIA 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 801 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 801 A C 0.000 177.584 177.584 -0.000 0.000 1.274 801 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 801 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 802 K N 0.101 120.501 120.400 -0.000 0.000 2.609 802 K HA 0.569 4.889 4.320 -0.000 0.000 0.261 802 K C -0.623 175.977 176.600 -0.000 0.000 0.945 802 K CA 0.217 56.504 56.287 -0.000 0.000 0.898 802 K CB 1.743 34.243 32.500 -0.000 0.000 1.349 802 K HN 2.213 10.463 8.250 -0.000 0.000 0.420 803 A N 2.687 125.507 122.820 -0.000 0.000 2.435 803 A HA -0.015 4.305 4.320 -0.000 0.000 0.686 803 A C -1.143 176.441 177.584 -0.000 0.000 0.138 803 A CA 0.105 52.142 52.037 -0.000 0.000 0.024 803 A CB -0.502 18.498 19.000 -0.000 0.000 3.974 803 A HN 0.505 8.655 8.150 -0.000 0.000 0.548 804 I N -0.020 120.550 120.570 -0.000 0.000 2.753 804 I HA 0.794 4.964 4.170 -0.000 0.000 0.291 804 I C 0.198 176.315 176.117 -0.000 0.000 1.425 804 I CA 0.629 61.929 61.300 -0.000 0.000 1.039 804 I CB 1.460 39.460 38.000 -0.000 0.000 1.349 804 I HN 2.416 10.626 8.210 -0.000 0.000 0.430 805 A N 0.000 122.820 122.820 -0.000 0.000 0.000 805 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 805 A CA 0.000 52.037 52.037 -0.000 0.000 0.000 805 A CB 0.000 19.000 19.000 -0.000 0.000 0.000 805 A HN 0.000 8.150 8.150 -0.000 0.000 0.000