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 1rff_1_E DATA FIRST_RESID 720 DATA SEQUENCE KLNYYD 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 720 K HA 0.000 nan 4.320 nan 0.000 0.191 720 K C 0.000 176.582 176.600 -0.031 0.000 0.988 720 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 720 K CB 0.000 32.505 32.500 0.008 0.000 1.064 721 L N 2.066 123.255 121.223 -0.056 0.000 2.313 721 L HA 0.007 4.347 4.340 -0.000 0.000 0.214 721 L C 0.331 177.112 176.870 -0.148 0.000 1.119 721 L CA 0.862 55.651 54.840 -0.084 0.000 0.809 721 L CB -0.458 41.554 42.059 -0.079 0.000 0.933 721 L HN 0.742 nan 8.230 nan 0.000 0.449 722 N N -5.836 112.752 118.700 -0.187 0.000 3.465 722 N HA -0.026 4.714 4.740 -0.000 0.000 0.244 722 N C -0.131 175.268 175.510 -0.185 0.000 1.454 722 N CA -0.701 52.159 53.050 -0.316 0.000 0.865 722 N CB -0.023 38.099 38.487 -0.609 0.000 1.439 722 N HN -0.308 nan 8.380 nan 0.000 0.480 723 Y N -0.400 119.700 120.300 -0.334 0.000 2.373 723 Y HA 0.028 4.578 4.550 0.000 0.000 0.293 723 Y C 1.179 177.033 175.900 -0.077 0.000 1.129 723 Y CA 1.016 59.032 58.100 -0.141 0.000 1.226 723 Y CB -0.729 37.718 38.460 -0.022 0.000 1.000 723 Y HN 0.696 nan 8.280 nan 0.000 0.549 724 Y N 0.286 120.683 120.300 0.161 0.000 2.468 724 Y HA 0.357 4.906 4.550 -0.000 0.000 0.268 724 Y C 0.028 175.964 175.900 0.059 0.000 1.177 724 Y CA -0.644 57.509 58.100 0.088 0.000 1.265 724 Y CB -0.534 37.965 38.460 0.064 0.000 1.103 724 Y HN 0.077 nan 8.280 nan 0.000 0.522 725 D N 0.000 120.369 120.400 -0.052 0.000 6.856 725 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 725 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 725 D CB 0.000 40.821 40.800 0.036 0.000 0.688 725 D HN 0.000 nan 8.370 nan 0.000 0.683