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 1u9e_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 1.851 123.074 121.223 -0.000 0.000 1.989 606 L HA 0.009 4.349 4.340 -0.000 0.000 0.211 606 L C 1.762 178.632 176.870 -0.000 0.000 1.071 606 L CA 2.237 57.077 54.840 -0.000 0.000 0.749 606 L CB -0.721 41.338 42.059 -0.000 0.000 0.890 606 L HN 0.188 8.418 8.230 -0.000 0.000 0.431 607 V N -0.283 119.631 119.914 -0.000 0.000 2.490 607 V HA -0.308 3.812 4.120 -0.000 0.000 0.250 607 V C 2.582 178.676 176.094 -0.000 0.000 1.061 607 V CA 1.970 64.270 62.300 -0.000 0.000 1.064 607 V CB -0.721 31.102 31.823 -0.000 0.000 0.670 607 V HN 0.594 8.784 8.190 -0.000 0.000 0.461 608 Q N -0.481 119.319 119.800 -0.000 0.000 2.079 608 Q HA -0.116 4.224 4.340 -0.000 0.000 0.200 608 Q C 2.315 178.314 176.000 -0.000 0.000 0.974 608 Q CA 1.394 57.197 55.803 -0.000 0.000 0.840 608 Q CB -0.208 28.530 28.738 -0.000 0.000 0.898 608 Q HN 0.524 8.794 8.270 -0.000 0.000 0.430 609 L N 0.272 121.495 121.223 -0.000 0.000 2.093 609 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 609 L C 2.234 179.104 176.870 -0.000 0.000 1.085 609 L CA 0.808 55.648 54.840 -0.000 0.000 0.755 609 L CB -0.245 41.814 42.059 -0.000 0.000 0.904 609 L HN 0.246 8.476 8.230 -0.000 0.000 0.435 610 L N -0.755 120.468 121.223 -0.000 0.000 2.072 610 L HA -0.145 4.195 4.340 -0.000 0.000 0.205 610 L C 2.536 179.406 176.870 -0.000 0.000 1.079 610 L CA 1.869 56.709 54.840 -0.000 0.000 0.752 610 L CB -0.502 41.557 42.059 -0.000 0.000 0.906 610 L HN 0.429 8.659 8.230 -0.000 0.000 0.436 611 T N -7.328 107.226 114.554 -0.000 0.000 3.022 611 T HA 0.044 4.394 4.350 -0.000 0.000 0.250 611 T C 1.464 176.164 174.700 -0.000 0.000 1.060 611 T CA 0.478 62.578 62.100 -0.000 0.000 1.013 611 T CB 0.338 69.206 68.868 -0.000 0.000 0.982 611 T HN 0.021 8.261 8.240 -0.000 0.000 0.508 612 T N 1.664 116.218 114.554 -0.000 0.000 2.990 612 T HA 0.252 4.602 4.350 -0.000 0.000 0.249 612 T C 0.578 175.278 174.700 -0.000 0.000 1.039 612 T CA 0.320 62.420 62.100 -0.000 0.000 1.036 612 T CB 0.375 69.243 68.868 -0.000 0.000 0.994 612 T HN 0.425 8.665 8.240 -0.000 0.000 0.489 613 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