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 1mgx_1_A DATA FIRST_RESID 1 DATA SEQUENCE YNSGKLXXFV QGNLXRXCMX XKCSFXXARX VFXNTXRTTX FWKQYVD 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 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 1 Y C 0.000 175.900 175.900 -0.000 0.000 1.272 1 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 1 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 2 N N 0.021 118.721 118.700 -0.000 0.000 2.244 2 N HA 0.201 4.941 4.740 -0.000 0.000 0.183 2 N C 1.768 177.278 175.510 -0.000 0.000 1.016 2 N CA 3.094 56.144 53.050 -0.000 0.000 0.866 2 N CB 0.048 38.535 38.487 -0.000 0.000 0.980 2 N HN 1.803 10.183 8.380 -0.000 0.000 0.430 3 S N -2.183 113.517 115.700 -0.000 0.000 3.889 3 S HA 0.514 4.984 4.470 -0.000 0.000 0.185 3 S C 2.023 176.623 174.600 -0.000 0.000 0.937 3 S CA 1.054 59.254 58.200 -0.000 0.000 0.985 3 S CB -0.551 62.649 63.200 -0.000 0.000 1.299 3 S HN 1.651 9.961 8.310 -0.000 0.000 0.673 4 G N 1.043 109.843 108.800 -0.000 0.000 2.309 4 G HA2 0.133 4.093 3.960 -0.000 0.000 0.286 4 G HA3 0.133 4.093 3.960 -0.000 0.000 0.286 4 G C 1.014 175.914 174.900 -0.000 0.000 1.002 4 G CA 1.563 46.663 45.100 -0.000 0.000 0.786 4 G HN 2.105 10.395 8.290 -0.000 0.000 0.511 5 K N -3.822 116.578 120.400 -0.000 0.000 3.490 5 K HA 0.249 4.569 4.320 -0.000 0.000 0.273 5 K C 2.094 178.694 176.600 -0.000 0.000 0.916 5 K CA 2.292 58.579 56.287 -0.000 0.000 0.718 5 K CB -2.771 29.729 32.500 -0.000 0.000 1.477 5 K HN 2.420 10.670 8.250 -0.000 0.000 0.452 10 V N -1.192 118.722 119.914 -0.000 0.000 3.998 10 V HA 1.069 5.189 4.120 -0.000 0.000 0.297 10 V C -0.104 175.990 176.094 -0.000 0.000 1.378 10 V CA -0.313 61.987 62.300 -0.000 0.000 0.949 10 V CB 0.976 32.799 31.823 -0.000 0.000 1.258 10 V HN 2.094 10.284 8.190 -0.000 0.000 0.471 11 Q N -0.601 119.199 119.800 -0.000 0.000 2.774 11 Q HA 0.647 4.987 4.340 -0.000 0.000 0.232 11 Q C -0.405 175.595 176.000 -0.000 0.000 0.985 11 Q CA 0.201 56.004 55.803 -0.000 0.000 1.058 11 Q CB 0.530 29.268 28.738 -0.000 0.000 1.789 11 Q HN 2.756 11.026 8.270 -0.000 0.000 0.487 12 G N -0.398 108.402 108.800 -0.000 0.000 4.357 12 G HA2 0.673 4.633 3.960 -0.000 0.000 0.234 12 G HA3 0.673 4.633 3.960 -0.000 0.000 0.234 12 G C -0.331 174.569 174.900 -0.000 0.000 3.600 12 G CA 1.474 46.574 45.100 -0.000 0.000 0.615 12 G HN 1.741 10.031 8.290 -0.000 0.000 0.209 13 N N -1.820 116.880 118.700 -0.000 0.000 3.038 13 N HA 1.122 5.862 4.740 -0.000 0.000 0.307 13 N C -0.266 175.244 175.510 -0.000 0.000 1.441 13 N CA 0.139 53.189 53.050 -0.000 0.000 0.772 13 N CB 1.437 39.924 38.487 -0.000 0.000 1.651 13 N HN 1.534 9.914 8.380 -0.000 0.000 0.593 23 C N -0.110 119.190 119.300 -0.000 0.000 3.287 23 C HA 1.011 5.471 4.460 -0.000 0.000 0.103 23 C C 1.182 176.172 174.990 -0.000 0.000 2.605 23 C CA 1.307 60.325 59.018 -0.000 0.000 0.974 23 C CB 0.243 27.983 27.740 -0.000 0.000 1.748 23 C HN 2.376 10.606 8.230 -0.000 0.000 0.600 24 S N -2.103 113.597 115.700 -0.000 0.000 2.608 24 S HA 0.701 5.171 4.470 -0.000 0.000 0.285 24 S C -0.281 174.319 174.600 -0.000 0.000 1.108 24 S CA 0.348 58.548 58.200 -0.000 0.000 0.858 24 S CB -0.858 62.342 63.200 -0.000 0.000 1.077 24 S HN 2.357 10.667 8.310 -0.000 0.000 0.450 38 T N -1.886 112.668 114.554 -0.000 0.000 5.354 38 T HA 0.456 4.806 4.350 -0.000 0.000 0.268 38 T C 1.434 176.134 174.700 -0.000 0.000 2.210 38 T CA 1.177 63.277 62.100 -0.000 0.000 3.779 38 T CB -1.610 67.258 68.868 -0.000 0.000 0.283 38 T HN 2.216 10.456 8.240 -0.000 0.000 0.547 42 W N 1.467 122.767 121.300 -0.000 0.000 2.424 42 W HA 0.170 4.830 4.660 -0.000 0.000 0.264 42 W C 2.215 178.734 176.519 -0.000 0.000 1.229 42 W CA 3.557 60.902 57.345 -0.000 0.000 1.208 42 W CB -1.701 27.759 29.460 -0.000 0.000 1.127 42 W HN 1.050 9.230 8.180 -0.000 0.000 0.588 43 K N -0.049 120.351 120.400 -0.000 0.000 2.032 43 K HA -0.073 4.247 4.320 -0.000 0.000 0.209 43 K C 2.132 178.732 176.600 -0.000 0.000 1.048 43 K CA 3.588 59.875 56.287 -0.000 0.000 0.927 43 K CB -1.517 30.983 32.500 -0.000 0.000 0.712 43 K HN 0.873 9.123 8.250 -0.000 0.000 0.441 44 Q N -1.269 118.531 119.800 -0.000 0.000 2.079 44 Q HA -0.043 4.297 4.340 -0.000 0.000 0.200 44 Q C 2.626 178.626 176.000 -0.000 0.000 0.974 44 Q CA 2.426 58.229 55.803 -0.000 0.000 0.840 44 Q CB -1.702 27.036 28.738 -0.000 0.000 0.898 44 Q HN 1.255 9.525 8.270 -0.000 0.000 0.430 45 Y N -0.538 119.762 120.300 -0.000 0.000 2.256 45 Y HA 0.316 4.866 4.550 -0.000 0.000 0.288 45 Y C 1.975 177.875 175.900 -0.000 0.000 1.155 45 Y CA 2.084 60.184 58.100 -0.000 0.000 1.203 45 Y CB -0.959 37.502 38.460 -0.000 0.000 0.980 45 Y HN 0.674 8.954 8.280 -0.000 0.000 0.530 46 V N 0.065 119.979 119.914 -0.000 0.000 4.813 46 V HA 0.729 4.849 4.120 -0.000 0.000 0.275 46 V C 0.054 176.148 176.094 -0.000 0.000 1.377 46 V CA 0.178 62.478 62.300 -0.000 0.000 0.774 46 V CB 0.364 32.187 31.823 -0.000 0.000 1.308 46 V HN 0.756 8.946 8.190 -0.000 0.000 0.426 47 D N 0.000 120.400 120.400 -0.000 0.000 0.000 47 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 47 D CA 0.000 54.000 54.000 -0.000 0.000 0.000 47 D CB 0.000 40.800 40.800 -0.000 0.000 0.000 47 D HN 0.000 8.370 8.370 -0.000 0.000 0.000