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 3eg9_1_C DATA FIRST_RESID 116 DATA SEQUENCE TTIPMD 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 116 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 116 T C 0.000 174.700 174.700 -0.000 0.000 1.109 116 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 116 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 117 T N 3.894 118.448 114.554 -0.000 0.000 2.823 117 T HA 0.753 5.103 4.350 -0.000 0.000 0.279 117 T C -0.100 174.600 174.700 -0.000 0.000 0.998 117 T CA -0.692 61.408 62.100 -0.000 0.000 0.994 117 T CB 0.971 69.838 68.868 -0.000 0.000 0.960 117 T HN 0.495 8.735 8.240 -0.000 0.000 0.448 118 I N 4.604 125.174 120.570 -0.000 0.000 2.439 118 I HA 0.313 4.483 4.170 -0.000 0.000 0.283 118 I C -2.119 173.998 176.117 -0.000 0.000 1.023 118 I CA -2.229 59.071 61.300 -0.000 0.000 1.100 118 I CB 2.107 40.107 38.000 -0.000 0.000 1.238 118 I HN 0.409 8.619 8.210 -0.000 0.000 0.445 119 P HA 0.265 4.685 4.420 -0.000 0.000 0.282 119 P C -0.828 176.472 177.300 -0.000 0.000 1.274 119 P CA -0.378 62.722 63.100 -0.000 0.000 0.770 119 P CB 0.967 32.667 31.700 -0.000 0.000 0.867 120 M N 3.205 122.805 119.600 -0.000 0.000 2.193 120 M HA 0.166 4.646 4.480 -0.000 0.000 0.342 120 M C 0.388 176.688 176.300 -0.000 0.000 1.413 120 M CA 0.224 55.524 55.300 -0.000 0.000 1.191 120 M CB -0.013 32.587 32.600 -0.000 0.000 1.633 120 M HN 0.328 8.618 8.290 -0.000 0.000 0.458 121 D N 0.000 120.400 120.400 -0.000 0.000 6.856 121 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 121 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 121 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 121 D HN 0.000 8.370 8.370 -0.000 0.000 0.683