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 1c9i_1_C DATA FIRST_RESID 815 DATA SEQUENCE AVSLLDLDA 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 815 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 815 A C 0.000 177.584 177.584 -0.000 0.000 1.274 815 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 815 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 816 V N 1.130 121.044 119.914 -0.000 0.000 2.667 816 V HA 0.720 4.840 4.120 -0.000 0.000 0.308 816 V C 0.195 176.289 176.094 -0.000 0.000 1.048 816 V CA -0.481 61.819 62.300 -0.000 0.000 0.928 816 V CB 1.635 33.458 31.823 -0.000 0.000 1.004 816 V HN 0.563 8.753 8.190 -0.000 0.000 0.444 817 S N 1.760 117.460 115.700 -0.000 0.000 2.578 817 S HA 0.523 4.993 4.470 -0.000 0.000 0.283 817 S C 0.886 175.486 174.600 -0.000 0.000 1.195 817 S CA -0.579 57.621 58.200 -0.000 0.000 1.050 817 S CB 1.208 64.409 63.200 -0.000 0.000 1.012 817 S HN 0.624 8.934 8.310 -0.000 0.000 0.511 818 L N 2.046 123.269 121.223 -0.000 0.000 2.478 818 L HA 0.212 4.552 4.340 -0.000 0.000 0.223 818 L C -0.024 176.846 176.870 -0.000 0.000 1.140 818 L CA 0.514 55.354 54.840 -0.000 0.000 0.842 818 L CB -0.018 42.041 42.059 -0.000 0.000 0.953 818 L HN 0.369 8.599 8.230 -0.000 0.000 0.452 819 L N -0.662 120.561 121.223 -0.000 0.000 2.408 819 L HA 0.412 4.752 4.340 -0.000 0.000 0.268 819 L C -1.205 175.665 176.870 -0.000 0.000 0.986 819 L CA -0.389 54.451 54.840 -0.000 0.000 0.820 819 L CB 1.944 44.004 42.059 -0.000 0.000 1.303 819 L HN -0.145 8.085 8.230 -0.000 0.000 0.411 820 D N 3.978 124.378 120.400 -0.000 0.000 2.414 820 D HA 0.507 5.147 4.640 -0.000 0.000 0.232 820 D C -1.119 175.181 176.300 -0.000 0.000 1.070 820 D CA -0.232 53.768 54.000 -0.000 0.000 0.839 820 D CB 0.738 41.538 40.800 -0.000 0.000 1.079 820 D HN 0.521 8.891 8.370 -0.000 0.000 0.521 821 L N 3.084 124.307 121.223 -0.000 0.000 2.603 821 L HA 0.406 4.746 4.340 -0.000 0.000 0.242 821 L C -0.139 176.731 176.870 -0.000 0.000 1.169 821 L CA -0.942 53.898 54.840 -0.000 0.000 1.029 821 L CB 0.448 42.507 42.059 -0.000 0.000 1.361 821 L HN 0.376 8.606 8.230 -0.000 0.000 0.439 822 D N 2.599 122.999 120.400 -0.000 0.000 3.142 822 D HA -0.072 4.568 4.640 -0.000 0.000 0.221 822 D C 0.099 176.399 176.300 -0.000 0.000 1.193 822 D CA 1.522 55.522 54.000 -0.000 0.000 0.900 822 D CB -0.185 40.615 40.800 -0.000 0.000 0.886 822 D HN 1.070 9.440 8.370 -0.000 0.000 0.399 823 A N 0.000 122.820 122.820 -0.000 0.000 2.254 823 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 823 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 823 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 823 A HN 0.000 8.150 8.150 -0.000 0.000 0.486