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 1x78_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 1.434 122.657 121.223 -0.000 0.000 2.072 606 L HA 0.190 4.530 4.340 -0.000 0.000 0.205 606 L C 1.580 178.450 176.870 -0.000 0.000 1.079 606 L CA 1.831 56.671 54.840 -0.000 0.000 0.752 606 L CB -0.515 41.544 42.059 -0.000 0.000 0.906 606 L HN 0.086 8.316 8.230 -0.000 0.000 0.436 607 V N -0.079 119.835 119.914 -0.000 0.000 2.515 607 V HA -0.273 3.847 4.120 -0.000 0.000 0.250 607 V C 2.589 178.683 176.094 -0.000 0.000 1.058 607 V CA 1.867 64.167 62.300 -0.000 0.000 1.064 607 V CB -0.708 31.115 31.823 -0.000 0.000 0.675 607 V HN 0.567 8.757 8.190 -0.000 0.000 0.461 608 Q N -0.322 119.478 119.800 -0.000 0.000 2.046 608 Q HA -0.137 4.203 4.340 -0.000 0.000 0.200 608 Q C 2.301 178.301 176.000 -0.000 0.000 0.975 608 Q CA 1.493 57.296 55.803 -0.000 0.000 0.836 608 Q CB -0.244 28.494 28.738 -0.000 0.000 0.896 608 Q HN 0.524 8.794 8.270 -0.000 0.000 0.428 609 L N 0.284 121.507 121.223 -0.000 0.000 2.141 609 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 609 L C 2.207 179.077 176.870 -0.000 0.000 1.094 609 L CA 0.767 55.608 54.840 -0.000 0.000 0.763 609 L CB -0.259 41.800 42.059 -0.000 0.000 0.908 609 L HN 0.235 8.465 8.230 -0.000 0.000 0.437 610 L N -0.824 120.399 121.223 -0.000 0.000 2.072 610 L HA -0.125 4.215 4.340 -0.000 0.000 0.205 610 L C 2.570 179.440 176.870 -0.000 0.000 1.079 610 L CA 1.819 56.659 54.840 -0.000 0.000 0.752 610 L CB -0.479 41.580 42.059 -0.000 0.000 0.906 610 L HN 0.442 8.672 8.230 -0.000 0.000 0.436 611 T N -7.347 107.207 114.554 -0.000 0.000 3.000 611 T HA 0.022 4.372 4.350 -0.000 0.000 0.248 611 T C 1.534 176.234 174.700 -0.000 0.000 1.034 611 T CA 0.505 62.605 62.100 -0.000 0.000 1.060 611 T CB 0.216 69.084 68.868 -0.000 0.000 0.983 611 T HN -0.007 8.233 8.240 -0.000 0.000 0.482 612 T N 1.999 116.553 114.554 -0.000 0.000 3.022 612 T HA 0.250 4.600 4.350 -0.000 0.000 0.250 612 T C 0.535 175.235 174.700 -0.000 0.000 1.060 612 T CA 0.311 62.411 62.100 -0.000 0.000 1.013 612 T CB 0.228 69.096 68.868 -0.000 0.000 0.982 612 T HN 0.455 8.695 8.240 -0.000 0.000 0.508 613 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