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 1o5a_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 4.281 4.340 -0.099 0.000 0.249 9 L C 0.000 176.762 176.870 -0.181 0.000 1.165 9 L CA 0.000 54.770 54.840 -0.116 0.000 0.813 9 L CB 0.000 42.015 42.059 -0.073 0.000 0.961 10 K N 0.237 120.549 120.400 -0.147 0.000 2.123 10 K HA 0.460 4.625 4.320 -0.259 0.000 0.248 10 K C -1.749 174.754 176.600 -0.162 0.000 0.969 10 K CA -0.651 55.538 56.287 -0.164 0.000 0.882 10 K CB 1.957 34.433 32.500 -0.040 0.000 1.080 10 K HN 0.043 8.237 8.250 -0.093 0.000 0.441 11 F N 0.756 120.706 119.950 -0.000 0.000 2.553 11 F HA -0.013 4.514 4.527 -0.000 0.000 0.356 11 F C -0.126 175.674 175.800 -0.000 0.000 1.142 11 F CA 1.164 59.164 58.000 -0.000 0.000 1.322 11 F CB 0.469 39.469 39.000 -0.000 0.000 1.126 11 F HN 0.021 8.299 8.300 -0.036 0.000 0.599 12 Q N 2.795 122.715 119.800 0.199 0.000 2.589 12 Q HA 0.228 4.626 4.340 0.096 0.000 0.245 12 Q C -0.876 175.186 176.000 0.103 0.000 0.931 12 Q CA -1.019 54.848 55.803 0.107 0.000 0.730 12 Q CB 1.883 30.657 28.738 0.061 0.000 1.315 12 Q HN 0.149 8.560 8.270 0.236 0.000 0.469 13 C N 0.636 119.986 119.300 0.083 0.000 2.550 13 C HA -0.187 4.307 4.460 0.056 0.000 0.406 13 C C 1.635 176.649 174.990 0.039 0.000 1.366 13 C CA 1.565 60.612 59.018 0.049 0.000 1.712 13 C CB -0.656 27.094 27.740 0.017 0.000 2.613 13 C HN 0.556 8.834 8.230 0.080 0.000 0.608 14 G N 4.250 113.070 108.800 0.033 0.000 2.189 14 G HA2 -0.382 3.591 3.960 0.021 0.000 0.267 14 G HA3 -0.382 3.590 3.960 0.019 0.000 0.267 14 G C -0.953 173.965 174.900 0.029 0.000 0.975 14 G CA 0.452 45.568 45.100 0.025 0.000 0.644 14 G HN 0.417 8.727 8.290 0.032 0.000 0.537 15 Q N 0.903 120.727 119.800 0.040 0.000 2.274 15 Q HA 0.058 4.412 4.340 0.025 0.000 0.256 15 Q C -0.532 175.489 176.000 0.034 0.000 0.927 15 Q CA -0.171 55.651 55.803 0.033 0.000 0.939 15 Q CB 0.920 29.677 28.738 0.032 0.000 1.201 15 Q HN -0.437 7.788 8.270 0.052 0.076 0.426 16 K N 4.742 125.157 120.400 0.025 0.000 2.110 16 K HA 0.315 4.652 4.320 0.029 0.000 0.263 16 K C 0.009 176.619 176.600 0.016 0.000 0.975 16 K CA -0.187 56.113 56.287 0.023 0.000 0.895 16 K CB 0.965 33.476 32.500 0.018 0.000 1.060 16 K HN 0.390 8.652 8.250 0.020 0.000 0.448 17 T N 0.000 114.562 114.554 0.013 0.000 3.816 17 T HA 0.000 4.353 4.350 0.006 0.000 0.228 17 T CA 0.000 62.104 62.100 0.006 0.000 1.349 17 T CB 0.000 68.869 68.868 0.002 0.000 0.612 17 T HN 0.000 8.250 8.240 0.016 0.000 0.658