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 1o5c_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 4.289 4.340 -0.084 0.000 0.249 9 L C 0.000 176.785 176.870 -0.141 0.000 1.165 9 L CA 0.000 54.778 54.840 -0.103 0.000 0.813 9 L CB 0.000 42.019 42.059 -0.067 0.000 0.961 10 K N -0.403 119.906 120.400 -0.151 0.000 2.469 10 K HA 0.272 4.460 4.320 -0.220 0.000 0.268 10 K C -1.722 174.766 176.600 -0.185 0.000 1.027 10 K CA -0.614 55.581 56.287 -0.154 0.000 0.893 10 K CB 2.055 34.536 32.500 -0.031 0.000 1.460 10 K HN -0.421 7.755 8.250 -0.122 0.000 0.449 11 F N 0.217 120.167 119.950 -0.000 0.000 2.429 11 F HA 0.076 4.603 4.527 -0.000 0.000 0.348 11 F C 0.120 175.920 175.800 -0.000 0.000 1.109 11 F CA 0.236 58.236 58.000 -0.000 0.000 1.232 11 F CB 0.724 39.724 39.000 -0.000 0.000 1.157 11 F HN -0.099 8.274 8.300 0.121 0.000 0.564 12 Q N 2.992 122.909 119.800 0.196 0.000 2.891 12 Q HA 0.281 4.678 4.340 0.095 0.000 0.242 12 Q C -0.933 175.130 176.000 0.105 0.000 0.959 12 Q CA -1.125 54.742 55.803 0.106 0.000 0.707 12 Q CB 1.669 30.442 28.738 0.059 0.000 1.283 12 Q HN 0.214 8.623 8.270 0.232 0.000 0.480 13 C N 0.772 120.126 119.300 0.091 0.000 2.502 13 C HA -0.195 4.306 4.460 0.068 0.000 0.404 13 C C 1.572 176.588 174.990 0.043 0.000 1.409 13 C CA 1.425 60.477 59.018 0.056 0.000 1.648 13 C CB -0.890 26.862 27.740 0.021 0.000 2.571 13 C HN 0.629 8.912 8.230 0.089 0.000 0.601 14 G N 4.549 113.372 108.800 0.038 0.000 2.212 14 G HA2 -0.359 3.614 3.960 0.023 0.000 0.266 14 G HA3 -0.359 3.614 3.960 0.022 0.000 0.266 14 G C -0.920 173.999 174.900 0.031 0.000 0.978 14 G CA 0.248 45.365 45.100 0.028 0.000 0.632 14 G HN 0.408 8.722 8.290 0.040 0.000 0.537 15 Q N 1.819 121.644 119.800 0.040 0.000 2.274 15 Q HA 0.127 4.481 4.340 0.025 0.000 0.256 15 Q C -0.324 175.696 176.000 0.033 0.000 0.927 15 Q CA -0.257 55.566 55.803 0.033 0.000 0.939 15 Q CB 0.817 29.574 28.738 0.032 0.000 1.201 15 Q HN -0.469 7.756 8.270 0.053 0.078 0.426 16 K N 4.526 124.940 120.400 0.023 0.000 2.118 16 K HA 0.328 4.663 4.320 0.025 0.000 0.254 16 K C 0.147 176.755 176.600 0.013 0.000 0.961 16 K CA -0.481 55.818 56.287 0.020 0.000 0.876 16 K CB 0.860 33.369 32.500 0.016 0.000 1.077 16 K HN 0.401 8.663 8.250 0.019 0.000 0.440 17 T N 0.000 114.560 114.554 0.009 0.000 3.816 17 T HA 0.000 4.352 4.350 0.003 0.000 0.228 17 T CA 0.000 62.102 62.100 0.003 0.000 1.349 17 T CB 0.000 68.867 68.868 -0.003 0.000 0.612 17 T HN 0.000 8.246 8.240 0.011 0.000 0.658