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_B DATA FIRST_RESID 1 DATA SEQUENCE RMXQLEXKVX ELLXKNXHLE XEVXRLKXLV 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 4.339 4.340 -0.001 0.000 0.208 1 R C 0.000 176.300 176.300 -0.001 0.000 0.893 1 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 1 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 5 L N 0.854 122.077 121.223 -0.001 0.000 2.044 5 L HA -0.111 4.228 4.340 -0.001 0.000 0.205 5 L C 0.340 177.209 176.870 -0.000 0.000 1.075 5 L CA 1.111 55.950 54.840 -0.001 0.000 0.747 5 L CB 0.321 42.379 42.059 -0.000 0.000 0.903 5 L HN -0.174 8.056 8.230 -0.001 0.000 0.435 12 L N 1.479 122.703 121.223 0.003 0.000 2.072 12 L HA -0.146 4.198 4.340 0.006 0.000 0.205 12 L C 0.409 177.287 176.870 0.013 0.000 1.079 12 L CA 2.616 57.460 54.840 0.007 0.000 0.752 12 L CB 0.715 42.778 42.059 0.006 0.000 0.906 12 L HN -0.297 7.935 8.230 0.002 0.000 0.436 19 L N 1.026 122.231 121.223 -0.030 0.000 2.095 19 L HA -0.141 4.078 4.340 -0.202 0.000 0.204 19 L C -0.238 176.574 176.870 -0.096 0.000 1.080 19 L CA 1.709 56.497 54.840 -0.086 0.000 0.759 19 L CB 1.129 43.214 42.059 0.044 0.000 0.914 19 L HN -0.098 8.190 8.230 0.096 0.000 0.439 26 L N 0.909 122.115 121.223 -0.028 0.000 2.068 26 L HA -0.134 4.196 4.340 -0.018 0.000 0.204 26 L C -0.083 176.777 176.870 -0.017 0.000 1.076 26 L CA 1.818 56.645 54.840 -0.021 0.000 0.753 26 L CB 0.753 42.799 42.059 -0.022 0.000 0.910 26 L HN -0.222 7.987 8.230 -0.035 0.000 0.439 30 V N 0.000 119.910 119.914 -0.007 0.000 2.409 30 V HA 0.000 4.117 4.120 -0.005 0.000 0.244 30 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 30 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 30 V HN 0.000 8.185 8.190 -0.009 0.000 0.556