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 3fod_1_D DATA FIRST_RESID 1 DATA SEQUENCE AILSST 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 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 I N 2.585 123.155 120.570 -0.000 0.000 2.499 2 I HA 0.473 4.643 4.170 -0.000 0.000 0.288 2 I C -1.057 175.060 176.117 -0.000 0.000 1.048 2 I CA -0.756 60.544 61.300 -0.000 0.000 1.062 2 I CB 1.940 39.940 38.000 -0.000 0.000 1.238 2 I HN 0.567 8.777 8.210 -0.000 0.000 0.426 3 L N 5.397 126.620 121.223 -0.000 0.000 2.343 3 L HA 0.536 4.876 4.340 -0.000 0.000 0.278 3 L C -0.785 176.085 176.870 -0.000 0.000 0.996 3 L CA 0.078 54.918 54.840 -0.000 0.000 0.831 3 L CB 1.595 43.654 42.059 -0.000 0.000 1.232 3 L HN 0.632 8.862 8.230 -0.000 0.000 0.413 4 S N 3.517 119.217 115.700 -0.000 0.000 2.596 4 S HA 0.495 4.965 4.470 -0.000 0.000 0.318 4 S C -0.653 173.947 174.600 -0.000 0.000 1.097 4 S CA -0.276 57.924 58.200 -0.000 0.000 1.080 4 S CB 0.980 64.180 63.200 -0.000 0.000 0.991 4 S HN 0.721 9.031 8.310 -0.000 0.000 0.471 5 S N 3.844 119.544 115.700 -0.000 0.000 2.449 5 S HA 0.800 5.270 4.470 -0.000 0.000 0.310 5 S C -0.175 174.425 174.600 -0.000 0.000 1.096 5 S CA -0.314 57.886 58.200 -0.000 0.000 1.095 5 S CB 0.739 63.939 63.200 -0.000 0.000 1.007 5 S HN 0.931 9.241 8.310 -0.000 0.000 0.474 6 T N 0.000 114.554 114.554 -0.000 0.000 3.816 6 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 6 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 6 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 6 T HN 0.000 8.240 8.240 -0.000 0.000 0.658