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 3hae_1_C DATA FIRST_RESID 1 DATA SEQUENCE SLLMWITQV 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.593 174.600 -0.011 0.000 1.055 1 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 1 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 2 L N 3.630 124.841 121.223 -0.021 0.000 2.436 2 L HA 0.431 4.770 4.340 -0.002 0.000 0.265 2 L C 0.481 177.334 176.870 -0.027 0.000 1.168 2 L CA -0.925 53.902 54.840 -0.021 0.000 0.815 2 L CB 0.337 42.378 42.059 -0.031 0.000 1.109 2 L HN 0.625 nan 8.230 nan 0.000 0.462 3 L N 1.995 123.210 121.223 -0.012 0.000 2.506 3 L HA -0.096 4.242 4.340 -0.002 0.000 0.281 3 L C 0.880 177.706 176.870 -0.073 0.000 1.228 3 L CA 1.004 55.843 54.840 -0.002 0.000 0.850 3 L CB 0.411 42.490 42.059 0.033 0.000 1.110 3 L HN 0.702 nan 8.230 nan 0.000 0.496 4 M N 2.794 122.299 119.600 -0.158 0.000 2.466 4 M HA 0.069 4.548 4.480 -0.002 0.000 0.265 4 M C -0.511 175.467 176.300 -0.536 0.000 1.122 4 M CA 0.494 55.535 55.300 -0.431 0.000 1.157 4 M CB 0.320 32.505 32.600 -0.691 0.000 1.352 4 M HN 0.514 nan 8.290 nan 0.000 0.464 5 W N 2.782 124.082 121.300 -0.000 0.000 2.329 5 W HA 0.451 5.111 4.660 -0.000 0.000 0.312 5 W C -0.859 175.660 176.519 -0.000 0.000 1.054 5 W CA -0.888 56.457 57.345 -0.000 0.000 1.245 5 W CB 0.660 30.120 29.460 -0.000 0.000 1.255 5 W HN -0.084 nan 8.180 nan 0.000 0.436 6 I N 2.538 123.225 120.570 0.195 0.000 2.382 6 I HA 0.348 4.517 4.170 -0.002 0.000 0.286 6 I C -0.001 176.187 176.117 0.118 0.000 1.002 6 I CA -0.854 60.517 61.300 0.118 0.000 1.135 6 I CB 0.602 38.639 38.000 0.062 0.000 1.288 6 I HN 0.211 nan 8.210 nan 0.000 0.448 7 T N 6.322 120.933 114.554 0.095 0.000 2.869 7 T HA 0.237 4.585 4.350 -0.002 0.000 0.295 7 T C 0.499 175.229 174.700 0.049 0.000 0.987 7 T CA -0.409 61.733 62.100 0.070 0.000 1.109 7 T CB 0.817 69.714 68.868 0.049 0.000 0.932 7 T HN 0.479 nan 8.240 nan 0.000 0.518 8 Q N 1.540 121.366 119.800 0.043 0.000 2.421 8 Q HA 0.380 4.718 4.340 -0.002 0.000 0.255 8 Q C 0.771 176.784 176.000 0.023 0.000 1.013 8 Q CA -0.764 55.057 55.803 0.030 0.000 0.895 8 Q CB 0.397 29.152 28.738 0.028 0.000 1.271 8 Q HN 0.618 nan 8.270 nan 0.000 0.460 9 V N 0.000 119.925 119.914 0.018 0.000 2.409 9 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 9 V CA 0.000 62.308 62.300 0.014 0.000 1.235 9 V CB 0.000 31.830 31.823 0.012 0.000 1.184 9 V HN 0.000 nan 8.190 nan 0.000 0.556