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 1yy4_1_D DATA FIRST_RESID 605 DATA SEQUENCE KLVQLLTTT 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 605 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 605 K C 0.000 176.600 176.600 -0.000 0.000 0.988 605 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 605 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 606 L N 1.640 122.863 121.223 -0.000 0.000 2.012 606 L HA 0.042 4.382 4.340 -0.000 0.000 0.210 606 L C 1.671 178.541 176.870 -0.000 0.000 1.073 606 L CA 2.100 56.940 54.840 -0.000 0.000 0.748 606 L CB -0.581 41.478 42.059 -0.000 0.000 0.891 606 L HN 0.149 8.379 8.230 -0.000 0.000 0.431 607 V N -0.140 119.774 119.914 -0.000 0.000 2.490 607 V HA -0.291 3.829 4.120 -0.000 0.000 0.250 607 V C 2.569 178.663 176.094 -0.000 0.000 1.061 607 V CA 1.899 64.199 62.300 -0.000 0.000 1.064 607 V CB -0.748 31.075 31.823 -0.000 0.000 0.670 607 V HN 0.585 8.775 8.190 -0.000 0.000 0.461 608 Q N -0.219 119.581 119.800 -0.000 0.000 1.993 608 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 608 Q C 2.358 178.358 176.000 -0.000 0.000 0.984 608 Q CA 1.679 57.482 55.803 -0.000 0.000 0.837 608 Q CB -0.334 28.404 28.738 -0.000 0.000 0.902 608 Q HN 0.512 8.782 8.270 -0.000 0.000 0.423 609 L N 0.489 121.712 121.223 -0.000 0.000 2.042 609 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 609 L C 2.404 179.274 176.870 -0.000 0.000 1.076 609 L CA 0.992 55.832 54.840 -0.000 0.000 0.749 609 L CB -0.462 41.597 42.059 -0.000 0.000 0.893 609 L HN 0.245 8.475 8.230 -0.000 0.000 0.432 610 L N -0.730 120.493 121.223 -0.000 0.000 2.027 610 L HA -0.183 4.157 4.340 -0.000 0.000 0.206 610 L C 2.727 179.597 176.870 -0.000 0.000 1.074 610 L CA 2.066 56.906 54.840 -0.000 0.000 0.745 610 L CB -0.674 41.385 42.059 -0.000 0.000 0.898 610 L HN 0.471 8.701 8.230 -0.000 0.000 0.433 611 T N -6.778 107.776 114.554 -0.000 0.000 3.040 611 T HA -0.013 4.337 4.350 -0.000 0.000 0.252 611 T C 1.582 176.282 174.700 -0.000 0.000 1.064 611 T CA 0.766 62.866 62.100 -0.000 0.000 1.110 611 T CB 0.020 68.888 68.868 -0.000 0.000 0.921 611 T HN 0.055 8.295 8.240 -0.000 0.000 0.480 612 T N 1.847 116.401 114.554 -0.000 0.000 3.044 612 T HA 0.256 4.606 4.350 -0.000 0.000 0.250 612 T C 0.411 175.111 174.700 -0.000 0.000 1.081 612 T CA 0.340 62.440 62.100 -0.000 0.000 1.040 612 T CB 0.140 69.007 68.868 -0.000 0.000 0.962 612 T HN 0.469 8.709 8.240 -0.000 0.000 0.506 613 T N 0.000 114.554 114.554 -0.000 0.000 3.816 613 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 613 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 613 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 613 T HN 0.000 8.240 8.240 -0.000 0.000 0.658