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 1h9o_1_B DATA FIRST_RESID 2 DATA SEQUENCE VPML 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 2 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 2 V C 0.000 176.094 176.094 -0.000 0.000 1.182 2 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 2 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 3 P HA 0.483 4.903 4.420 -0.000 0.000 0.267 3 P C -0.801 176.499 177.300 -0.000 0.000 1.209 3 P CA -0.065 63.035 63.100 -0.000 0.000 0.763 3 P CB 0.222 31.922 31.700 -0.000 0.000 0.816 4 M N 3.183 122.783 119.600 -0.000 0.000 2.243 4 M HA 0.404 4.884 4.480 -0.000 0.000 0.324 4 M C -0.353 175.947 176.300 -0.000 0.000 1.031 4 M CA -0.395 54.905 55.300 -0.000 0.000 0.949 4 M CB 1.458 34.058 32.600 -0.000 0.000 1.615 4 M HN 0.271 8.561 8.290 -0.000 0.000 0.430 5 L N 0.000 121.223 121.223 -0.000 0.000 2.949 5 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 5 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 5 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 5 L HN 0.000 8.230 8.230 -0.000 0.000 0.502