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 1u3s_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 1.301 122.524 121.223 -0.000 0.000 2.044 606 L HA 0.166 4.506 4.340 -0.000 0.000 0.205 606 L C 1.560 178.430 176.870 -0.000 0.000 1.075 606 L CA 1.871 56.711 54.840 -0.000 0.000 0.747 606 L CB -0.578 41.481 42.059 -0.000 0.000 0.903 606 L HN 0.055 8.285 8.230 -0.000 0.000 0.435 607 V N -0.096 119.818 119.914 -0.000 0.000 2.490 607 V HA -0.281 3.839 4.120 -0.000 0.000 0.250 607 V C 2.573 178.667 176.094 -0.000 0.000 1.061 607 V CA 1.838 64.138 62.300 -0.000 0.000 1.064 607 V CB -0.761 31.062 31.823 -0.000 0.000 0.670 607 V HN 0.562 8.752 8.190 -0.000 0.000 0.461 608 Q N -0.278 119.522 119.800 -0.000 0.000 2.016 608 Q HA -0.134 4.206 4.340 -0.000 0.000 0.200 608 Q C 2.354 178.354 176.000 -0.000 0.000 0.978 608 Q CA 1.573 57.376 55.803 -0.000 0.000 0.833 608 Q CB -0.266 28.471 28.738 -0.000 0.000 0.895 608 Q HN 0.516 8.786 8.270 -0.000 0.000 0.427 609 L N 0.403 121.626 121.223 -0.000 0.000 2.079 609 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 609 L C 2.331 179.201 176.870 -0.000 0.000 1.081 609 L CA 0.944 55.784 54.840 -0.000 0.000 0.752 609 L CB -0.395 41.664 42.059 -0.000 0.000 0.896 609 L HN 0.275 8.505 8.230 -0.000 0.000 0.433 610 L N -0.736 120.487 121.223 -0.000 0.000 2.093 610 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 610 L C 2.674 179.544 176.870 -0.000 0.000 1.085 610 L CA 1.933 56.773 54.840 -0.000 0.000 0.755 610 L CB -0.564 41.495 42.059 -0.000 0.000 0.904 610 L HN 0.478 8.708 8.230 -0.000 0.000 0.435 611 T N -6.955 107.599 114.554 -0.000 0.000 3.042 611 T HA -0.024 4.326 4.350 -0.000 0.000 0.245 611 T C 1.761 176.461 174.700 -0.000 0.000 1.029 611 T CA 0.704 62.804 62.100 -0.000 0.000 1.120 611 T CB -0.091 68.778 68.868 -0.000 0.000 0.917 611 T HN -0.011 8.229 8.240 -0.000 0.000 0.467 612 T N 2.494 117.049 114.554 -0.000 0.000 2.904 612 T HA 0.125 4.475 4.350 -0.000 0.000 0.267 612 T C 0.751 175.451 174.700 -0.000 0.000 1.059 612 T CA 1.339 63.439 62.100 -0.000 0.000 1.137 612 T CB -0.253 68.615 68.868 -0.000 0.000 0.879 612 T HN 0.642 8.882 8.240 -0.000 0.000 0.467 613 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