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 2oxk_1_A DATA FIRST_RESID 1 DATA SEQUENCE RMXQIEXKLX EILXKLXHIE XELXRIKXLL XER 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 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 1 R C 0.000 176.300 176.300 0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 0.000 0.000 0.921 1 R CB 0.000 30.300 30.300 0.000 0.000 0.687 5 I N 1.830 122.401 120.570 0.000 0.000 2.113 5 I HA -0.477 3.694 4.170 0.001 0.000 0.238 5 I C 0.180 176.297 176.117 0.001 0.000 1.070 5 I CA 3.660 64.961 61.300 0.001 0.000 1.332 5 I CB 0.545 38.546 38.000 0.001 0.000 1.044 5 I HN 0.067 8.278 8.210 0.000 0.000 0.402 12 I N 2.251 122.826 120.570 0.008 0.000 2.163 12 I HA -0.312 3.866 4.170 0.014 0.000 0.240 12 I C 0.487 176.614 176.117 0.016 0.000 1.081 12 I CA 3.661 64.968 61.300 0.012 0.000 1.353 12 I CB 0.795 38.800 38.000 0.010 0.000 1.054 12 I HN -0.231 7.983 8.210 0.007 0.000 0.407 19 I N 1.618 122.145 120.570 -0.071 0.000 2.226 19 I HA -0.449 3.596 4.170 -0.209 0.000 0.245 19 I C -0.082 175.970 176.117 -0.108 0.000 1.100 19 I CA 3.435 64.664 61.300 -0.118 0.000 1.374 19 I CB 0.785 38.773 38.000 -0.020 0.000 1.057 19 I HN 0.158 8.397 8.210 0.047 0.000 0.413 26 I N 1.538 122.092 120.570 -0.027 0.000 2.277 26 I HA -0.280 3.879 4.170 -0.018 0.000 0.243 26 I C 0.053 176.160 176.117 -0.017 0.000 1.094 26 I CA 2.305 63.592 61.300 -0.021 0.000 1.393 26 I CB 0.820 38.805 38.000 -0.024 0.000 1.078 26 I HN -0.288 7.902 8.210 -0.033 0.000 0.417 33 R N 0.000 120.499 120.500 -0.002 0.000 2.786 33 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 33 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 33 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 33 R HN 0.000 8.269 8.270 -0.002 0.000 0.535