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_C 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 4.340 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 L N 1.495 122.718 121.223 0.001 0.000 2.005 5 L HA -0.193 4.148 4.340 0.001 0.000 0.207 5 L C -0.306 176.565 176.870 0.001 0.000 1.072 5 L CA 1.856 56.697 54.840 0.001 0.000 0.744 5 L CB 0.654 42.714 42.059 0.001 0.000 0.895 5 L HN -0.064 8.167 8.230 0.001 0.000 0.433 12 L N 0.825 122.055 121.223 0.011 0.000 2.221 12 L HA 0.272 4.623 4.340 0.017 0.000 0.202 12 L C -0.061 176.819 176.870 0.017 0.000 1.074 12 L CA 0.974 55.822 54.840 0.015 0.000 0.795 12 L CB 0.807 42.873 42.059 0.011 0.000 0.960 12 L HN -0.323 7.800 8.230 0.009 0.112 0.458 19 L N 0.939 122.064 121.223 -0.163 0.000 2.072 19 L HA -0.218 3.919 4.340 -0.339 0.000 0.205 19 L C 0.109 176.892 176.870 -0.146 0.000 1.079 19 L CA 1.965 56.683 54.840 -0.204 0.000 0.752 19 L CB 0.791 42.808 42.059 -0.070 0.000 0.906 19 L HN -0.058 8.161 8.230 -0.019 0.000 0.436 26 L N 1.740 122.948 121.223 -0.025 0.000 2.044 26 L HA -0.140 4.191 4.340 -0.016 0.000 0.205 26 L C -0.644 176.217 176.870 -0.015 0.000 1.075 26 L CA 1.824 56.653 54.840 -0.019 0.000 0.747 26 L CB 0.679 42.724 42.059 -0.023 0.000 0.903 26 L HN -0.081 8.130 8.230 -0.032 0.000 0.435 30 V N 0.000 119.910 119.914 -0.006 0.000 2.409 30 V HA 0.000 4.117 4.120 -0.005 0.000 0.244 30 V CA 0.000 62.297 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 8.186 8.190 -0.007 0.000 0.556