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_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 2.852 124.075 121.223 -0.000 0.000 1.989 606 L HA -0.088 4.252 4.340 -0.000 0.000 0.211 606 L C 1.961 178.831 176.870 -0.000 0.000 1.071 606 L CA 1.777 56.617 54.840 -0.000 0.000 0.749 606 L CB -0.388 41.671 42.059 -0.000 0.000 0.890 606 L HN 0.205 8.435 8.230 -0.000 0.000 0.431 607 V N 0.779 120.693 119.914 -0.000 0.000 2.407 607 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 607 V C 2.692 178.786 176.094 -0.000 0.000 1.055 607 V CA 1.992 64.292 62.300 -0.000 0.000 1.049 607 V CB -1.119 30.704 31.823 -0.000 0.000 0.662 607 V HN 0.781 8.971 8.190 -0.000 0.000 0.455 608 Q N -0.056 119.744 119.800 -0.000 0.000 2.172 608 Q HA -0.094 4.246 4.340 -0.000 0.000 0.200 608 Q C 2.116 178.116 176.000 -0.000 0.000 0.964 608 Q CA 1.544 57.347 55.803 -0.000 0.000 0.855 608 Q CB -0.377 28.361 28.738 -0.000 0.000 0.918 608 Q HN 0.534 8.804 8.270 -0.000 0.000 0.444 609 L N 0.369 121.592 121.223 -0.000 0.000 2.313 609 L HA -0.024 4.316 4.340 -0.000 0.000 0.214 609 L C 2.193 179.063 176.870 -0.000 0.000 1.119 609 L CA 0.468 55.308 54.840 -0.000 0.000 0.809 609 L CB -0.099 41.960 42.059 -0.000 0.000 0.933 609 L HN 0.247 8.477 8.230 -0.000 0.000 0.449 610 L N -0.630 120.593 121.223 -0.000 0.000 2.313 610 L HA -0.068 4.272 4.340 -0.000 0.000 0.214 610 L C 2.218 179.088 176.870 -0.000 0.000 1.119 610 L CA 1.236 56.075 54.840 -0.000 0.000 0.809 610 L CB -0.350 41.709 42.059 -0.000 0.000 0.933 610 L HN 0.378 8.608 8.230 -0.000 0.000 0.449 611 T N -5.058 109.496 114.554 -0.000 0.000 3.069 611 T HA 0.115 4.465 4.350 -0.000 0.000 0.252 611 T C 0.642 175.342 174.700 -0.000 0.000 1.053 611 T CA 0.192 62.292 62.100 -0.000 0.000 0.964 611 T CB -0.084 68.784 68.868 -0.000 0.000 1.005 611 T HN 0.261 8.501 8.240 -0.000 0.000 0.532 612 T N -1.244 113.310 114.554 -0.000 0.000 2.883 612 T HA 0.711 5.061 4.350 -0.000 0.000 0.296 612 T C -0.789 173.911 174.700 -0.000 0.000 1.117 612 T CA -0.611 61.489 62.100 -0.000 0.000 1.006 612 T CB 2.195 71.062 68.868 -0.000 0.000 1.191 612 T HN 0.064 8.304 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