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 2q6g_1_D DATA FIRST_RESID 1 DATA SEQUENCE TSAVLQSG 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 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 1 T C 0.000 174.700 174.700 -0.000 0.000 1.109 1 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 1 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 2 S N 0.658 116.358 115.700 -0.000 0.000 2.552 2 S HA 0.747 5.217 4.470 -0.000 0.000 0.272 2 S C -1.060 173.540 174.600 -0.000 0.000 1.150 2 S CA -0.331 57.869 58.200 -0.000 0.000 0.849 2 S CB 1.464 64.663 63.200 -0.000 0.000 1.113 2 S HN 0.597 8.907 8.310 -0.000 0.000 0.458 3 A N 1.804 124.624 122.820 -0.000 0.000 2.440 3 A HA 0.591 4.911 4.320 -0.000 0.000 0.251 3 A C -0.483 177.101 177.584 -0.000 0.000 1.089 3 A CA -0.121 51.916 52.037 -0.000 0.000 0.779 3 A CB 0.111 19.111 19.000 -0.000 0.000 1.022 3 A HN 0.729 8.879 8.150 -0.000 0.000 0.492 4 V N 4.652 124.566 119.914 -0.000 0.000 2.326 4 V HA 0.168 4.288 4.120 -0.000 0.000 0.281 4 V C 0.087 176.181 176.094 -0.000 0.000 1.015 4 V CA -0.279 62.021 62.300 -0.000 0.000 0.823 4 V CB 1.095 32.918 31.823 -0.000 0.000 1.009 4 V HN 0.759 8.949 8.190 -0.000 0.000 0.436 5 L N 5.391 126.614 121.223 -0.000 0.000 2.536 5 L HA 0.155 4.495 4.340 -0.000 0.000 0.282 5 L C 1.020 177.890 176.870 -0.000 0.000 1.174 5 L CA 0.160 55.000 54.840 -0.000 0.000 0.989 5 L CB 0.051 42.110 42.059 -0.000 0.000 1.311 5 L HN 0.738 8.968 8.230 -0.000 0.000 0.455 6 Q N 2.247 122.047 119.800 -0.000 0.000 2.771 6 Q HA -0.022 4.318 4.340 -0.000 0.000 0.207 6 Q C 0.452 176.452 176.000 -0.000 0.000 1.250 6 Q CA -0.075 55.728 55.803 -0.000 0.000 0.894 6 Q CB -0.347 28.391 28.738 -0.000 0.000 1.733 6 Q HN 0.641 8.911 8.270 -0.000 0.000 0.503 7 S N -1.023 114.677 115.700 -0.000 0.000 2.651 7 S HA 0.769 5.239 4.470 -0.000 0.000 0.291 7 S C 0.393 174.993 174.600 -0.000 0.000 1.141 7 S CA -0.642 57.558 58.200 -0.000 0.000 1.027 7 S CB 2.019 65.219 63.200 -0.000 0.000 1.043 7 S HN 0.375 8.685 8.310 -0.000 0.000 0.530 8 G N 0.000 108.800 108.800 -0.000 0.000 5.446 8 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 8 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 8 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 8 G HN 0.000 8.290 8.290 -0.000 0.000 0.925