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 2jqu_1_A DATA FIRST_RESID 1 DATA SEQUENCE GGSLYSFGL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.972 3.960 0.021 0.000 0.244 1 G C 0.000 174.903 174.900 0.006 0.000 0.946 1 G CA 0.000 45.110 45.100 0.016 0.000 0.502 2 G N 1.817 110.628 108.800 0.017 0.000 2.341 2 G HA2 -0.211 3.813 3.960 0.019 0.000 0.278 2 G HA3 -0.211 3.741 3.960 -0.033 -0.012 0.278 2 G C 0.471 175.335 174.900 -0.060 0.000 1.111 2 G CA -0.068 45.024 45.100 -0.013 0.000 0.982 2 G HN -0.035 8.281 8.290 0.045 0.000 0.502 3 S N -0.191 115.475 115.700 -0.057 0.000 2.356 3 S HA -0.226 4.196 4.470 -0.081 0.000 0.223 3 S C 1.241 175.714 174.600 -0.211 0.000 1.032 3 S CA 2.172 60.313 58.200 -0.099 0.000 1.005 3 S CB 0.173 63.331 63.200 -0.069 0.000 0.867 3 S HN 0.073 8.372 8.310 -0.018 0.000 0.449 4 L N -0.684 120.335 121.223 -0.339 0.000 2.007 4 L HA -0.188 3.781 4.340 -0.619 0.000 0.205 4 L C 0.298 176.590 176.870 -0.962 0.000 1.073 4 L CA 2.366 56.697 54.840 -0.850 0.000 0.744 4 L CB 0.007 41.286 42.059 -1.300 0.000 0.898 4 L HN -0.245 7.856 8.230 -0.215 0.000 0.435 5 Y N -8.280 111.877 120.300 -0.238 0.000 3.341 5 Y HA 0.096 4.524 4.550 -0.203 0.000 0.179 5 Y C 0.246 175.918 175.900 -0.380 0.000 0.929 5 Y CA 0.191 58.098 58.100 -0.323 0.000 1.758 5 Y CB 0.521 38.701 38.460 -0.466 0.000 1.446 5 Y HN -0.666 7.501 8.280 -0.188 0.000 0.337 6 S N -3.069 112.436 115.700 -0.325 0.000 2.917 6 S HA 0.119 4.511 4.470 -0.129 0.000 0.269 6 S C 0.451 174.983 174.600 -0.114 0.000 1.072 6 S CA -0.534 57.498 58.200 -0.280 0.000 0.967 6 S CB 0.508 63.521 63.200 -0.311 0.000 0.906 6 S HN -0.309 7.659 8.310 -0.571 0.000 0.463 7 F N 0.604 120.665 119.950 0.185 0.000 2.128 7 F HA -0.059 4.512 4.527 0.073 0.000 0.295 7 F C 0.726 176.599 175.800 0.122 0.000 1.100 7 F CA 0.055 58.130 58.000 0.126 0.000 1.260 7 F CB -0.234 38.837 39.000 0.119 0.000 1.009 7 F HN -0.424 7.022 8.300 -1.422 0.000 0.476 8 G N -1.189 107.775 108.800 0.273 0.000 2.368 8 G HA2 -0.275 3.848 3.960 0.048 0.000 0.290 8 G HA3 -0.275 3.810 3.960 0.084 -0.074 0.290 8 G C -0.459 174.534 174.900 0.154 0.000 1.098 8 G CA -0.205 44.974 45.100 0.132 0.000 1.073 8 G HN -0.163 8.316 8.290 0.315 0.000 0.511 9 L N 0.000 121.356 121.223 0.222 0.000 2.949 9 L HA 0.000 4.429 4.340 0.149 0.000 0.249 9 L CA 0.000 54.941 54.840 0.169 0.000 0.813 9 L CB 0.000 42.190 42.059 0.219 0.000 0.961 9 L HN 0.000 8.427 8.230 0.329 0.000 0.502