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 2xl2_1_C DATA FIRST_RESID 5 DATA SEQUENCE DEEVDVTSVD 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 5 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 5 D C 0.000 176.300 176.300 -0.000 0.000 2.045 5 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 5 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 6 E N 0.945 121.145 120.200 -0.000 0.000 2.263 6 E HA 0.625 4.975 4.350 -0.000 0.000 0.264 6 E C -0.358 176.242 176.600 -0.000 0.000 0.923 6 E CA -0.636 55.764 56.400 -0.000 0.000 0.802 6 E CB 1.335 31.035 29.700 -0.000 0.000 1.228 6 E HN 0.125 8.485 8.360 -0.000 0.000 0.417 7 E N -0.350 119.850 120.200 -0.000 0.000 2.508 7 E HA 0.253 4.603 4.350 -0.000 0.000 0.266 7 E C -0.827 175.773 176.600 -0.000 0.000 1.010 7 E CA 0.615 57.016 56.400 -0.000 0.000 0.955 7 E CB 0.451 30.151 29.700 -0.000 0.000 0.946 7 E HN 0.425 8.785 8.360 -0.000 0.000 0.454 8 V N 4.711 124.625 119.914 -0.000 0.000 2.569 8 V HA 0.203 4.323 4.120 -0.000 0.000 0.301 8 V C -0.717 175.377 176.094 -0.000 0.000 1.044 8 V CA -0.963 61.337 62.300 -0.000 0.000 0.874 8 V CB 1.756 33.579 31.823 -0.000 0.000 1.002 8 V HN 0.736 8.926 8.190 -0.000 0.000 0.424 9 D N 3.346 123.746 120.400 -0.000 0.000 2.274 9 D HA 0.377 5.017 4.640 -0.000 0.000 0.239 9 D C 0.080 176.381 176.300 -0.000 0.000 1.104 9 D CA -0.018 53.982 54.000 -0.000 0.000 0.840 9 D CB 2.328 43.128 40.800 -0.000 0.000 1.100 9 D HN 0.280 8.650 8.370 -0.000 0.000 0.477 10 V N 3.318 123.232 119.914 -0.000 0.000 3.605 10 V HA -0.040 4.080 4.120 -0.000 0.000 0.284 10 V C 1.932 178.026 176.094 -0.000 0.000 1.386 10 V CA 1.526 63.826 62.300 -0.000 0.000 1.053 10 V CB 0.642 32.465 31.823 -0.000 0.000 0.857 10 V HN 0.799 8.989 8.190 -0.000 0.000 0.436 11 T N -4.621 109.933 114.554 -0.000 0.000 2.969 11 T HA 0.152 4.502 4.350 -0.000 0.000 0.250 11 T C 0.936 175.636 174.700 -0.000 0.000 1.021 11 T CA 0.110 62.210 62.100 -0.000 0.000 1.003 11 T CB 0.179 69.047 68.868 -0.000 0.000 1.040 11 T HN 0.193 8.433 8.240 -0.000 0.000 0.492 12 S N 2.016 117.716 115.700 -0.000 0.000 2.531 12 S HA 0.446 4.916 4.470 -0.000 0.000 0.279 12 S C -0.205 174.395 174.600 -0.000 0.000 1.305 12 S CA -0.580 57.620 58.200 -0.000 0.000 1.058 12 S CB 1.235 64.435 63.200 -0.000 0.000 0.899 12 S HN 0.511 8.821 8.310 -0.000 0.000 0.493 13 V N 4.968 124.882 119.914 -0.000 0.000 2.304 13 V HA 0.461 4.581 4.120 -0.000 0.000 0.278 13 V C -0.585 175.509 176.094 -0.000 0.000 1.018 13 V CA -0.816 61.484 62.300 -0.000 0.000 0.814 13 V CB 0.710 32.533 31.823 -0.000 0.000 1.021 13 V HN 0.882 9.072 8.190 -0.000 0.000 0.440 14 D N 0.000 120.400 120.400 -0.000 0.000 6.856 14 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 14 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 14 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 14 D HN 0.000 8.370 8.370 -0.000 0.000 0.683