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 1u3r_1_C 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 4.048 125.271 121.223 -0.000 0.000 2.012 606 L HA -0.058 4.282 4.340 -0.000 0.000 0.210 606 L C 1.322 178.192 176.870 -0.000 0.000 1.073 606 L CA 2.121 56.961 54.840 -0.000 0.000 0.748 606 L CB -0.430 41.629 42.059 -0.000 0.000 0.891 606 L HN 0.617 8.847 8.230 -0.000 0.000 0.431 607 V N 0.670 120.584 119.914 -0.000 0.000 2.343 607 V HA -0.328 3.792 4.120 -0.000 0.000 0.247 607 V C 2.708 178.802 176.094 -0.000 0.000 1.051 607 V CA 2.041 64.341 62.300 -0.000 0.000 1.036 607 V CB -1.008 30.815 31.823 -0.000 0.000 0.654 607 V HN 0.784 8.974 8.190 -0.000 0.000 0.451 608 Q N -0.199 119.601 119.800 -0.000 0.000 2.167 608 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 608 Q C 2.119 178.119 176.000 -0.000 0.000 0.970 608 Q CA 1.642 57.445 55.803 -0.000 0.000 0.855 608 Q CB -0.398 28.340 28.738 -0.000 0.000 0.911 608 Q HN 0.531 8.801 8.270 -0.000 0.000 0.438 609 L N 0.331 121.554 121.223 -0.000 0.000 2.240 609 L HA -0.034 4.306 4.340 -0.000 0.000 0.211 609 L C 2.235 179.105 176.870 -0.000 0.000 1.106 609 L CA 0.516 55.356 54.840 -0.000 0.000 0.793 609 L CB -0.114 41.945 42.059 -0.000 0.000 0.927 609 L HN 0.267 8.497 8.230 -0.000 0.000 0.446 610 L N -0.537 120.686 121.223 -0.000 0.000 2.395 610 L HA -0.089 4.251 4.340 -0.000 0.000 0.218 610 L C 2.241 179.111 176.870 -0.000 0.000 1.130 610 L CA 1.345 56.185 54.840 -0.000 0.000 0.826 610 L CB -0.380 41.679 42.059 -0.000 0.000 0.941 610 L HN 0.413 8.643 8.230 -0.000 0.000 0.451 611 T N -5.484 109.070 114.554 -0.000 0.000 3.023 611 T HA 0.097 4.447 4.350 -0.000 0.000 0.253 611 T C 0.728 175.428 174.700 -0.000 0.000 1.038 611 T CA 0.221 62.321 62.100 -0.000 0.000 0.962 611 T CB -0.037 68.831 68.868 -0.000 0.000 1.018 611 T HN 0.261 8.501 8.240 -0.000 0.000 0.521 612 T N -0.993 113.561 114.554 -0.000 0.000 2.888 612 T HA 0.751 5.101 4.350 -0.000 0.000 0.288 612 T C -0.667 174.033 174.700 -0.000 0.000 1.063 612 T CA -0.561 61.539 62.100 -0.000 0.000 1.010 612 T CB 2.168 71.036 68.868 -0.000 0.000 1.214 612 T HN 0.091 8.331 8.240 -0.000 0.000 0.533 613 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