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 1mqy_1_A DATA FIRST_RESID 1 DATA SEQUENCE CXFXLPGGGG VCXLXXECI 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 C HA 0.000 4.524 4.460 0.106 0.000 0.325 1 C C 0.000 175.019 174.990 0.048 0.000 1.270 1 C CA 0.000 59.060 59.018 0.070 0.000 1.963 1 C CB 0.000 27.773 27.740 0.055 0.000 2.134 6 P HA -0.058 4.556 4.420 0.007 -0.191 0.252 6 P C -0.635 176.667 177.300 0.003 0.000 1.183 6 P CA -0.043 63.056 63.100 -0.001 0.000 0.973 6 P CB -0.114 31.582 31.700 -0.006 0.000 0.990 7 G N 4.089 112.895 108.800 0.010 0.000 2.568 7 G HA2 0.256 4.220 3.960 0.006 0.000 0.212 7 G HA3 0.256 4.224 3.960 0.013 0.000 0.212 7 G C -0.328 174.578 174.900 0.009 0.000 1.821 7 G CA 0.014 45.119 45.100 0.010 0.000 0.904 7 G HN -0.042 8.160 8.290 0.016 0.098 0.566 8 G N 0.232 109.039 108.800 0.012 0.000 3.418 8 G HA2 0.216 4.181 3.960 0.008 0.000 0.325 8 G HA3 0.216 4.182 3.960 0.009 0.000 0.325 8 G C -0.187 174.720 174.900 0.012 0.000 1.556 8 G CA 0.329 45.435 45.100 0.010 0.000 1.047 8 G HN -0.219 8.080 8.290 0.015 0.000 0.500 9 G N 0.510 109.317 108.800 0.012 0.000 2.155 9 G HA2 -0.178 3.789 3.960 0.011 0.000 0.135 9 G HA3 -0.178 3.790 3.960 0.013 0.000 0.135 9 G C -0.778 174.132 174.900 0.017 0.000 1.023 9 G CA -0.122 44.985 45.100 0.013 0.000 0.688 9 G HN 0.052 8.348 8.290 0.011 0.000 0.499 10 G N -1.795 107.016 108.800 0.019 0.000 2.616 10 G HA2 0.284 4.367 3.960 0.024 0.000 0.294 10 G HA3 0.284 4.347 3.960 0.033 -0.084 0.294 10 G C -2.652 172.261 174.900 0.021 0.000 1.489 10 G CA 0.331 45.446 45.100 0.025 0.000 0.836 10 G HN -0.650 7.649 8.290 0.015 0.000 0.527 11 V N -0.766 119.161 119.914 0.023 0.000 3.113 11 V HA 0.362 4.485 4.120 0.006 0.000 0.316 11 V C 0.223 176.326 176.094 0.015 0.000 1.125 11 V CA -2.434 59.874 62.300 0.012 0.000 1.026 11 V CB 4.126 35.953 31.823 0.008 0.000 1.080 11 V HN 0.588 8.683 8.190 0.029 0.112 0.444 18 C N 0.877 120.190 119.300 0.020 0.000 2.926 18 C HA 0.265 4.691 4.460 -0.057 0.000 0.272 18 C C -0.133 174.857 174.990 0.000 0.000 2.141 18 C CA 0.219 59.246 59.018 0.015 0.000 1.841 18 C CB 1.168 28.976 27.740 0.112 0.000 1.421 18 C HN 0.034 8.289 8.230 0.042 0.000 0.756 19 I N 0.000 120.581 120.570 0.018 0.000 2.984 19 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 19 I CA 0.000 61.305 61.300 0.008 0.000 1.566 19 I CB 0.000 38.009 38.000 0.015 0.000 1.214 19 I HN 0.000 8.230 8.210 0.033 0.000 0.494