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 2ovq_1_C DATA FIRST_RESID 374 DATA SEQUENCE LPSGLLXPPQ XG 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 374 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 374 L C 0.000 176.870 176.870 -0.000 0.000 1.165 374 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 374 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 375 P HA 0.116 4.536 4.420 -0.000 0.000 0.264 375 P C -0.629 176.671 177.300 -0.000 0.000 1.173 375 P CA 0.048 63.148 63.100 -0.000 0.000 0.761 375 P CB 0.388 32.088 31.700 -0.000 0.000 0.794 376 S N 0.956 116.656 115.700 -0.000 0.000 2.488 376 S HA 0.432 4.902 4.470 -0.000 0.000 0.278 376 S C 1.338 175.938 174.600 -0.000 0.000 1.259 376 S CA 0.549 58.749 58.200 -0.000 0.000 1.061 376 S CB 0.602 63.802 63.200 -0.000 0.000 0.910 376 S HN 0.958 9.268 8.310 -0.000 0.000 0.491 377 G N 1.943 110.743 108.800 -0.000 0.000 2.284 377 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.201 377 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.201 377 G C -0.404 174.496 174.900 -0.000 0.000 0.998 377 G CA -0.648 44.452 45.100 -0.000 0.000 0.651 377 G HN 0.507 8.797 8.290 -0.000 0.000 0.489 378 L N 1.014 122.237 121.223 -0.000 0.000 2.352 378 L HA 0.938 5.278 4.340 -0.000 0.000 0.269 378 L C 0.485 177.355 176.870 -0.000 0.000 1.034 378 L CA -0.732 54.108 54.840 -0.000 0.000 0.806 378 L CB 1.553 43.612 42.059 -0.000 0.000 1.244 378 L HN 0.272 8.502 8.230 -0.000 0.000 0.447 382 P HA 0.197 4.617 4.420 -0.000 0.000 0.272 382 P C -0.396 176.904 177.300 -0.000 0.000 1.223 382 P CA -0.407 62.693 63.100 -0.000 0.000 0.784 382 P CB 0.785 32.485 31.700 -0.000 0.000 0.923 385 G N 0.000 108.800 108.800 -0.000 0.000 5.446 385 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 385 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 385 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 385 G HN 0.000 8.290 8.290 -0.000 0.000 0.925