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 2o9q_1_C DATA FIRST_RESID 3 DATA SEQUENCE GcWTKSIPPK PcFG 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 3 G C 0.000 174.941 174.900 0.069 0.000 0.946 3 G CA 0.000 45.171 45.100 0.119 0.000 0.502 4 c N 0.645 119.109 118.600 -0.227 0.000 2.464 4 c HA 0.732 5.305 4.570 0.005 0.000 0.370 4 c C -0.755 173.001 174.090 -0.556 0.000 1.267 4 c CA -0.354 55.827 56.329 -0.246 0.000 1.781 4 c CB -1.793 40.583 42.510 -0.222 0.000 2.431 4 c HN 0.421 nan 8.230 nan 0.000 0.556 5 W N 4.046 125.349 121.300 0.004 0.000 3.022 5 W HA 0.451 5.112 4.660 0.002 0.000 0.335 5 W C 0.444 176.969 176.519 0.010 0.000 1.133 5 W CA -0.565 56.783 57.345 0.006 0.000 1.219 5 W CB 1.063 30.524 29.460 0.001 0.000 1.409 5 W HN 0.734 nan 8.180 nan 0.000 0.507 6 T N -1.103 113.600 114.554 0.247 0.000 2.802 6 T HA 0.227 4.580 4.350 0.005 0.000 0.305 6 T C 0.336 175.132 174.700 0.160 0.000 1.053 6 T CA -0.291 61.904 62.100 0.159 0.000 1.058 6 T CB 0.901 69.842 68.868 0.122 0.000 0.988 6 T HN 0.511 nan 8.240 nan 0.000 0.539 7 K N 1.253 121.712 120.400 0.099 0.000 2.811 7 K HA 0.215 4.539 4.320 0.005 0.000 0.217 7 K C 0.529 177.159 176.600 0.049 0.000 1.115 7 K CA -0.439 55.890 56.287 0.070 0.000 1.179 7 K CB 0.165 32.697 32.500 0.054 0.000 0.994 7 K HN 0.747 nan 8.250 nan 0.000 0.464 8 S N -0.169 115.566 115.700 0.059 0.000 2.693 8 S HA 0.470 4.944 4.470 0.005 0.000 0.276 8 S C 0.191 174.807 174.600 0.026 0.000 1.192 8 S CA -0.810 57.415 58.200 0.041 0.000 0.994 8 S CB 1.137 64.367 63.200 0.050 0.000 1.012 8 S HN 0.130 nan 8.310 nan 0.000 0.550 9 I N 2.394 122.973 120.570 0.015 0.000 2.354 9 I HA 0.350 4.523 4.170 0.005 0.000 0.286 9 I C -1.909 174.212 176.117 0.006 0.000 1.007 9 I CA -1.842 59.458 61.300 -0.000 0.000 1.167 9 I CB 1.309 39.304 38.000 -0.008 0.000 1.320 9 I HN 0.613 nan 8.210 nan 0.000 0.458 10 P HA 0.418 nan 4.420 nan 0.000 0.276 10 P C -2.738 174.577 177.300 0.026 0.000 1.261 10 P CA -1.632 61.462 63.100 -0.009 0.000 0.800 10 P CB -0.144 31.546 31.700 -0.017 0.000 1.066 11 P HA 0.161 nan 4.420 nan 0.000 0.271 11 P C -0.597 176.899 177.300 0.328 0.000 1.218 11 P CA 0.068 63.252 63.100 0.140 0.000 0.780 11 P CB 0.864 32.580 31.700 0.027 0.000 0.901 12 K N 3.094 123.715 120.400 0.367 0.000 2.156 12 K HA 0.463 4.786 4.320 0.005 0.000 0.254 12 K C -2.225 174.515 176.600 0.234 0.000 0.950 12 K CA -2.229 54.242 56.287 0.307 0.000 0.849 12 K CB 1.259 33.844 32.500 0.142 0.000 1.100 12 K HN 0.384 nan 8.250 nan 0.000 0.434 13 P HA 0.105 nan 4.420 nan 0.000 0.274 13 P C -0.469 176.648 177.300 -0.305 0.000 1.231 13 P CA -0.501 62.222 63.100 -0.627 0.000 0.790 13 P CB 0.556 31.892 31.700 -0.607 0.000 0.951 14 c N 0.365 118.759 118.600 -0.343 0.000 2.771 14 c HA 0.454 5.027 4.570 0.005 0.000 0.333 14 c C 1.742 175.754 174.090 -0.131 0.000 1.267 14 c CA -0.792 55.451 56.329 -0.143 0.000 1.721 14 c CB -0.194 42.277 42.510 -0.065 0.000 2.222 14 c HN 0.622 nan 8.230 nan 0.000 0.485 15 F N 2.332 122.200 119.950 -0.137 0.000 2.091 15 F HA 0.295 4.824 4.527 0.004 0.000 0.299 15 F C 1.537 177.267 175.800 -0.117 0.000 1.103 15 F CA 3.198 61.130 58.000 -0.114 0.000 1.228 15 F CB -0.740 38.215 39.000 -0.075 0.000 0.984 15 F HN 1.360 nan 8.300 nan 0.000 0.477 16 G N 0.000 108.806 108.800 0.010 0.000 5.446 16 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 16 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 16 G CA 0.000 45.056 45.100 -0.073 0.000 0.502 16 G HN 0.000 nan 8.290 nan 0.000 0.925