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 1sha_1_B DATA FIRST_RESID 202 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 202 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 202 V C 0.000 176.094 176.094 -0.000 0.000 1.182 202 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 202 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 203 P HA 0.356 4.776 4.420 -0.000 0.000 0.268 203 P C -0.815 176.485 177.300 -0.000 0.000 1.282 203 P CA -0.157 62.943 63.100 -0.000 0.000 0.880 203 P CB 0.526 32.226 31.700 -0.000 0.000 0.971 204 M N 3.292 122.892 119.600 -0.000 0.000 2.238 204 M HA 0.267 4.747 4.480 -0.000 0.000 0.350 204 M C 0.344 176.644 176.300 -0.000 0.000 1.138 204 M CA -1.066 54.233 55.300 -0.000 0.000 1.040 204 M CB 1.394 33.994 32.600 -0.000 0.000 1.639 204 M HN 0.167 8.457 8.290 -0.000 0.000 0.451 205 L N 0.000 121.223 121.223 -0.000 0.000 2.949 205 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 205 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 205 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 205 L HN 0.000 8.230 8.230 -0.000 0.000 0.502