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 1biv_1_B DATA FIRST_RESID 65 DATA SEQUENCE SGPRPRGTRG KGRRIRR 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 65 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 65 S C 0.000 174.600 174.600 -0.000 0.000 1.055 65 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 65 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 66 G N 2.274 111.074 108.800 -0.000 0.000 3.407 66 G HA2 0.497 4.457 3.960 -0.000 0.000 0.187 66 G HA3 0.497 4.457 3.960 -0.000 0.000 0.187 66 G C -2.043 172.857 174.900 -0.000 0.000 1.262 66 G CA 0.241 45.341 45.100 -0.000 0.000 0.808 66 G HN 0.137 8.345 8.290 -0.000 0.082 0.687 67 P HA 0.245 4.665 4.420 -0.000 0.000 0.238 67 P C -0.002 177.298 177.300 -0.000 0.000 1.183 67 P CA 0.021 63.120 63.100 -0.000 0.000 0.813 67 P CB 0.651 32.351 31.700 -0.000 0.000 0.944 68 R N -0.841 119.659 120.500 -0.000 0.000 2.601 68 R HA 0.324 4.664 4.340 -0.000 0.000 0.220 68 R C -1.522 174.778 176.300 -0.000 0.000 1.329 68 R CA -1.771 54.329 56.100 -0.000 0.000 1.043 68 R CB -1.134 29.166 30.300 -0.000 0.000 1.807 68 R HN -0.277 7.993 8.270 -0.000 0.000 0.537 69 P HA -0.043 4.377 4.420 -0.000 0.000 0.330 69 P C -0.348 176.952 177.300 -0.000 0.000 1.377 69 P CA -0.031 63.069 63.100 -0.000 0.000 0.793 69 P CB 0.180 31.880 31.700 -0.000 0.000 1.813 70 R N 0.002 120.502 120.500 -0.000 0.000 2.441 70 R HA -0.034 4.306 4.340 -0.000 0.000 0.284 70 R C 0.771 177.071 176.300 -0.000 0.000 1.070 70 R CA 0.524 56.624 56.100 -0.000 0.000 1.047 70 R CB 0.013 30.313 30.300 -0.000 0.000 1.016 70 R HN 0.142 8.412 8.270 -0.000 0.000 0.477 71 G N 0.964 109.764 108.800 -0.000 0.000 2.411 71 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.213 71 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.213 71 G C -0.906 173.994 174.900 -0.000 0.000 1.166 71 G CA 1.087 46.187 45.100 -0.000 0.000 0.802 71 G HN 0.492 8.782 8.290 -0.000 0.000 0.533 72 T N -3.657 110.897 114.554 -0.000 0.000 2.749 72 T HA 0.160 4.693 4.350 -0.000 -0.184 0.310 72 T C -1.372 173.328 174.700 -0.000 0.000 1.496 72 T CA -1.049 61.051 62.100 -0.000 0.000 1.006 72 T CB 1.511 70.379 68.868 -0.000 0.000 1.457 72 T HN -0.618 7.622 8.240 -0.000 0.000 0.497 73 R N 1.448 121.948 120.500 -0.000 0.000 3.179 73 R HA 0.295 4.635 4.340 -0.000 0.000 0.317 73 R C 0.242 176.542 176.300 -0.000 0.000 1.331 73 R CA -1.228 54.872 56.100 -0.000 0.000 1.184 73 R CB -0.487 29.813 30.300 -0.000 0.000 1.408 73 R HN 0.319 8.443 8.270 -0.000 0.145 0.598 74 G N -0.616 108.184 108.800 -0.000 0.000 2.245 74 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.264 74 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.264 74 G C -0.424 174.476 174.900 -0.000 0.000 0.985 74 G CA 1.171 46.271 45.100 -0.000 0.000 0.625 74 G HN 0.037 8.228 8.290 -0.000 0.099 0.536 75 K N 1.295 121.695 120.400 -0.000 0.000 3.084 75 K HA 0.195 4.515 4.320 -0.000 0.000 0.172 75 K C 0.216 176.816 176.600 -0.000 0.000 1.078 75 K CA -1.629 54.658 56.287 -0.000 0.000 0.875 75 K CB -0.603 31.897 32.500 -0.000 0.000 1.064 75 K HN -0.843 7.297 8.250 -0.000 0.111 0.597 76 G N 1.275 110.075 108.800 -0.000 0.000 2.284 76 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.268 76 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.268 76 G C 0.208 175.108 174.900 -0.000 0.000 0.980 76 G CA 0.988 46.088 45.100 -0.000 0.000 0.631 76 G HN 0.519 8.809 8.290 -0.000 0.000 0.548 77 R N 1.234 121.734 120.500 -0.000 0.000 4.828 77 R HA -0.239 4.101 4.340 -0.000 0.000 0.167 77 R C -0.182 176.118 176.300 -0.000 0.000 2.071 77 R CA -0.303 55.797 56.100 -0.000 0.000 1.630 77 R CB -2.061 28.239 30.300 -0.000 0.000 1.359 77 R HN -0.401 7.782 8.270 -0.000 0.087 0.834 78 R N -0.642 119.858 120.500 -0.000 0.000 2.538 78 R HA -0.301 4.174 4.340 -0.000 -0.135 0.282 78 R C -0.247 176.053 176.300 -0.000 0.000 1.009 78 R CA 1.034 57.134 56.100 -0.000 0.000 1.063 78 R CB -0.079 30.221 30.300 -0.000 0.000 0.945 78 R HN -0.279 7.943 8.270 -0.000 0.048 0.414 79 I N 3.088 123.658 120.570 -0.000 0.000 2.664 79 I HA 0.031 4.201 4.170 -0.000 0.000 0.308 79 I C -0.396 175.721 176.117 -0.000 0.000 0.984 79 I CA -0.345 60.955 61.300 -0.000 0.000 1.213 79 I CB 1.123 39.123 38.000 -0.000 0.000 1.379 79 I HN 0.364 8.486 8.210 -0.000 0.088 0.501 80 R N 0.411 120.911 120.500 -0.000 0.000 2.747 80 R HA -0.117 4.223 4.340 -0.000 0.000 0.297 80 R C -1.261 175.039 176.300 -0.000 0.000 0.995 80 R CA -0.074 56.026 56.100 -0.000 0.000 0.637 80 R CB -1.443 28.857 30.300 -0.000 0.000 1.577 80 R HN 0.172 8.442 8.270 -0.000 0.000 0.413 81 R N 0.000 120.500 120.500 -0.000 0.000 0.000 81 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 81 R CA 0.000 56.100 56.100 -0.000 0.000 0.000 81 R CB 0.000 30.300 30.300 -0.000 0.000 0.000 81 R HN 0.000 8.270 8.270 -0.000 0.000 0.000