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 1tno_1_M DATA FIRST_RESID 6 DATA SEQUENCE TKCVIM 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 6 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 6 T C 0.000 174.700 174.700 -0.000 0.000 1.109 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 7 K N 0.166 120.566 120.400 -0.000 0.000 2.263 7 K HA 0.841 5.161 4.320 -0.000 0.000 0.249 7 K C -1.425 175.175 176.600 -0.000 0.000 1.076 7 K CA -0.952 55.334 56.287 -0.000 0.000 0.884 7 K CB 1.678 34.178 32.500 -0.000 0.000 1.394 7 K HN 0.139 8.389 8.250 -0.000 0.000 0.476 8 C N 1.794 121.094 119.300 -0.000 0.000 2.437 8 C HA 0.352 4.812 4.460 -0.000 0.000 0.307 8 C C -0.462 174.529 174.990 -0.000 0.000 1.093 8 C CA -0.731 58.287 59.018 -0.000 0.000 1.463 8 C CB 0.422 28.162 27.740 -0.000 0.000 1.926 8 C HN 0.462 8.692 8.230 -0.000 0.000 0.420 9 V N 5.949 125.863 119.914 -0.000 0.000 2.405 9 V HA 0.145 4.265 4.120 -0.000 0.000 0.264 9 V C 1.040 177.134 176.094 -0.000 0.000 1.048 9 V CA 0.355 62.655 62.300 -0.000 0.000 0.966 9 V CB 0.463 32.286 31.823 -0.000 0.000 1.015 9 V HN 0.859 9.049 8.190 -0.000 0.000 0.477 10 I N 1.559 122.129 120.570 -0.000 0.000 3.976 10 I HA 0.482 4.652 4.170 -0.000 0.000 0.337 10 I C 0.370 176.487 176.117 -0.000 0.000 1.359 10 I CA 0.431 61.731 61.300 -0.000 0.000 1.098 10 I CB 0.036 38.035 38.000 -0.000 0.000 1.027 10 I HN 0.480 8.690 8.210 -0.000 0.000 0.394 11 M N 0.000 119.600 119.600 -0.000 0.000 2.572 11 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 11 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 11 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 11 M HN 0.000 8.290 8.290 -0.000 0.000 0.411