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 1gi9_1_A DATA FIRST_RESID 9 DATA SEQUENCE LKFQCGQKT 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 9 L HA 0.000 4.262 4.340 -0.130 0.000 0.249 9 L C 0.000 176.749 176.870 -0.202 0.000 1.165 9 L CA 0.000 54.756 54.840 -0.140 0.000 0.813 9 L CB 0.000 42.009 42.059 -0.084 0.000 0.961 10 K N -0.575 119.714 120.400 -0.185 0.000 2.350 10 K HA 0.321 4.485 4.320 -0.261 0.000 0.241 10 K C -1.305 175.168 176.600 -0.213 0.000 0.994 10 K CA -0.707 55.468 56.287 -0.186 0.000 0.839 10 K CB 1.766 34.237 32.500 -0.049 0.000 1.244 10 K HN -0.547 7.621 8.250 -0.136 0.000 0.443 11 F N -0.107 119.843 119.950 -0.000 0.000 2.380 11 F HA 0.102 4.629 4.527 -0.000 0.000 0.325 11 F C -0.038 175.762 175.800 -0.000 0.000 1.136 11 F CA 0.224 58.224 58.000 -0.000 0.000 1.171 11 F CB 0.738 39.738 39.000 -0.000 0.000 1.230 11 F HN -0.036 8.304 8.300 0.067 0.000 0.554 12 Q N 2.052 121.976 119.800 0.207 0.000 2.786 12 Q HA 0.248 4.646 4.340 0.095 0.000 0.240 12 Q C -0.941 175.122 176.000 0.104 0.000 0.928 12 Q CA -0.908 54.961 55.803 0.109 0.000 0.721 12 Q CB 1.868 30.646 28.738 0.066 0.000 1.318 12 Q HN 0.180 8.606 8.270 0.260 0.000 0.474 13 C N 0.385 119.734 119.300 0.081 0.000 2.550 13 C HA -0.197 4.288 4.460 0.042 0.000 0.406 13 C C 1.627 176.637 174.990 0.035 0.000 1.366 13 C CA 1.593 60.636 59.018 0.042 0.000 1.712 13 C CB -0.678 27.069 27.740 0.012 0.000 2.613 13 C HN 0.562 8.840 8.230 0.080 0.000 0.608 14 G N 4.312 113.128 108.800 0.027 0.000 2.284 14 G HA2 -0.369 3.600 3.960 0.015 0.000 0.261 14 G HA3 -0.369 3.601 3.960 0.017 0.000 0.261 14 G C -0.886 174.030 174.900 0.028 0.000 0.997 14 G CA 0.308 45.421 45.100 0.021 0.000 0.621 14 G HN 0.401 8.704 8.290 0.022 0.000 0.534 15 Q N 1.467 121.291 119.800 0.039 0.000 2.288 15 Q HA 0.009 4.365 4.340 0.026 0.000 0.258 15 Q C 0.026 176.049 176.000 0.038 0.000 0.957 15 Q CA 0.391 56.216 55.803 0.036 0.000 0.919 15 Q CB 0.228 28.988 28.738 0.038 0.000 1.185 15 Q HN -0.393 7.812 8.270 0.050 0.095 0.408 16 K N 5.390 125.806 120.400 0.028 0.000 2.172 16 K HA 0.158 4.498 4.320 0.033 0.000 0.203 16 K C 0.275 176.888 176.600 0.021 0.000 1.040 16 K CA 0.964 57.267 56.287 0.026 0.000 0.974 16 K CB 0.630 33.142 32.500 0.019 0.000 0.857 16 K HN 0.579 8.843 8.250 0.022 0.000 0.464 17 T N 0.000 114.564 114.554 0.016 0.000 3.816 17 T HA 0.000 4.356 4.350 0.011 0.000 0.228 17 T CA 0.000 62.107 62.100 0.011 0.000 1.349 17 T CB 0.000 68.873 68.868 0.009 0.000 0.612 17 T HN 0.000 8.249 8.240 0.016 0.000 0.658