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 2oxj_1_A DATA FIRST_RESID 1 DATA SEQUENCE RMXQLEXKVX ELLXKNXHLE XEVXRLKXLV 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 -0.001 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 L N 1.879 123.102 121.223 -0.000 0.000 2.049 5 L HA -0.002 4.338 4.340 0.000 0.000 0.203 5 L C -0.109 176.761 176.870 0.001 0.000 1.074 5 L CA 1.532 56.373 54.840 0.000 0.000 0.749 5 L CB 0.881 42.940 42.059 0.000 0.000 0.907 5 L HN -0.173 8.057 8.230 -0.000 0.000 0.439 12 L N 1.970 123.197 121.223 0.006 0.000 2.023 12 L HA 0.092 4.438 4.340 0.011 0.000 0.205 12 L C -0.194 176.685 176.870 0.016 0.000 1.073 12 L CA 2.054 56.900 54.840 0.011 0.000 0.745 12 L CB 1.155 43.219 42.059 0.008 0.000 0.900 12 L HN -0.420 7.813 8.230 0.005 0.000 0.435 19 L N 1.765 122.952 121.223 -0.060 0.000 2.027 19 L HA -0.139 4.062 4.340 -0.232 0.000 0.206 19 L C -0.273 176.522 176.870 -0.126 0.000 1.074 19 L CA 2.017 56.788 54.840 -0.116 0.000 0.745 19 L CB 0.861 42.931 42.059 0.018 0.000 0.898 19 L HN -0.069 8.212 8.230 0.086 0.000 0.433 26 L N 0.738 121.944 121.223 -0.028 0.000 2.095 26 L HA -0.155 4.175 4.340 -0.017 0.000 0.204 26 L C 0.240 177.101 176.870 -0.016 0.000 1.080 26 L CA 1.923 56.751 54.840 -0.020 0.000 0.759 26 L CB 0.670 42.717 42.059 -0.020 0.000 0.914 26 L HN -0.030 8.179 8.230 -0.035 0.000 0.439 33 R N 0.000 120.498 120.500 -0.004 0.000 2.786 33 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 33 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 33 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 33 R HN 0.000 8.267 8.270 -0.004 0.000 0.535