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 1gi8_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 4.260 4.340 -0.134 0.000 0.249 9 L C 0.000 176.742 176.870 -0.214 0.000 1.165 9 L CA 0.000 54.754 54.840 -0.144 0.000 0.813 9 L CB 0.000 42.007 42.059 -0.087 0.000 0.961 10 K N -0.519 119.762 120.400 -0.198 0.000 2.350 10 K HA 0.316 4.463 4.320 -0.287 0.000 0.241 10 K C -1.201 175.256 176.600 -0.239 0.000 0.994 10 K CA -0.651 55.511 56.287 -0.207 0.000 0.839 10 K CB 1.708 34.175 32.500 -0.055 0.000 1.244 10 K HN -0.526 7.637 8.250 -0.144 0.000 0.443 11 F N -0.223 119.727 119.950 -0.000 0.000 2.380 11 F HA 0.107 4.634 4.527 -0.000 0.000 0.325 11 F C -0.073 175.727 175.800 -0.000 0.000 1.136 11 F CA 0.219 58.219 58.000 -0.000 0.000 1.171 11 F CB 0.715 39.715 39.000 -0.000 0.000 1.230 11 F HN -0.063 8.283 8.300 0.076 0.000 0.554 12 Q N 1.618 121.544 119.800 0.210 0.000 2.878 12 Q HA 0.223 4.621 4.340 0.096 0.000 0.232 12 Q C -0.986 175.077 176.000 0.106 0.000 0.893 12 Q CA -0.827 55.043 55.803 0.111 0.000 0.742 12 Q CB 1.899 30.676 28.738 0.065 0.000 1.354 12 Q HN 0.172 8.604 8.270 0.270 0.000 0.466 13 C N 0.227 119.579 119.300 0.086 0.000 2.550 13 C HA -0.213 4.276 4.460 0.048 0.000 0.406 13 C C 1.569 176.581 174.990 0.037 0.000 1.366 13 C CA 1.749 60.795 59.018 0.046 0.000 1.712 13 C CB -0.674 27.075 27.740 0.015 0.000 2.613 13 C HN 0.556 8.837 8.230 0.086 0.000 0.608 14 G N 4.665 113.482 108.800 0.030 0.000 2.347 14 G HA2 -0.351 3.619 3.960 0.017 0.000 0.247 14 G HA3 -0.351 3.620 3.960 0.019 0.000 0.247 14 G C -0.858 174.059 174.900 0.028 0.000 1.037 14 G CA 0.237 45.351 45.100 0.023 0.000 0.622 14 G HN 0.387 8.693 8.290 0.026 0.000 0.521 15 Q N 2.129 121.952 119.800 0.039 0.000 2.293 15 Q HA -0.061 4.294 4.340 0.026 0.000 0.263 15 Q C 0.077 176.099 176.000 0.037 0.000 1.002 15 Q CA 0.578 56.401 55.803 0.034 0.000 0.910 15 Q CB -0.174 28.585 28.738 0.036 0.000 1.185 15 Q HN -0.429 7.772 8.270 0.048 0.098 0.401 16 K N 5.548 125.964 120.400 0.027 0.000 2.108 16 K HA 0.129 4.469 4.320 0.033 0.000 0.204 16 K C 0.290 176.902 176.600 0.021 0.000 1.036 16 K CA 1.096 57.398 56.287 0.026 0.000 0.965 16 K CB 0.563 33.074 32.500 0.019 0.000 0.804 16 K HN 0.549 8.812 8.250 0.022 0.000 0.454 17 T N 0.000 114.563 114.554 0.015 0.000 3.816 17 T HA 0.000 4.356 4.350 0.010 0.000 0.228 17 T CA 0.000 62.106 62.100 0.011 0.000 1.349 17 T CB 0.000 68.873 68.868 0.008 0.000 0.612 17 T HN 0.000 8.249 8.240 0.015 0.000 0.658