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 2xl3_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 2.038 122.238 120.200 -0.000 0.000 8.073 6 E HA -0.162 4.188 4.350 -0.000 0.000 0.466 6 E C -0.888 175.712 176.600 -0.000 0.000 0.782 6 E CA -0.008 56.392 56.400 -0.000 0.000 1.366 6 E CB 0.143 29.843 29.700 -0.000 0.000 0.986 6 E HN 0.373 8.733 8.360 -0.000 0.000 0.263 7 E N 0.783 120.983 120.200 -0.000 0.000 2.425 7 E HA 0.291 4.641 4.350 -0.000 0.000 0.258 7 E C -0.237 176.363 176.600 -0.000 0.000 1.151 7 E CA 0.367 56.767 56.400 -0.000 0.000 0.958 7 E CB 1.133 30.833 29.700 -0.000 0.000 0.968 7 E HN 0.334 8.694 8.360 -0.000 0.000 0.451 8 V N 2.068 121.982 119.914 -0.000 0.000 2.624 8 V HA 0.020 4.140 4.120 -0.000 0.000 0.294 8 V C -0.785 175.310 176.094 -0.000 0.000 1.077 8 V CA -0.849 61.450 62.300 -0.000 0.000 0.905 8 V CB 1.986 33.809 31.823 -0.000 0.000 1.025 8 V HN 0.554 8.744 8.190 -0.000 0.000 0.440 9 D N 3.963 124.363 120.400 -0.000 0.000 2.316 9 D HA 0.253 4.893 4.640 -0.000 0.000 0.245 9 D C 0.172 176.472 176.300 -0.000 0.000 1.171 9 D CA 0.212 54.212 54.000 -0.000 0.000 0.856 9 D CB 2.110 42.910 40.800 -0.000 0.000 1.090 9 D HN 0.278 8.648 8.370 -0.000 0.000 0.476 10 V N 3.807 123.721 119.914 -0.000 0.000 3.376 10 V HA 0.001 4.121 4.120 -0.000 0.000 0.313 10 V C 1.666 177.760 176.094 -0.000 0.000 1.393 10 V CA 1.135 63.435 62.300 -0.000 0.000 1.125 10 V CB 0.380 32.203 31.823 -0.000 0.000 1.037 10 V HN 0.781 8.971 8.190 -0.000 0.000 0.440 11 T N -4.833 109.721 114.554 -0.000 0.000 2.987 11 T HA 0.184 4.534 4.350 -0.000 0.000 0.248 11 T C 0.900 175.600 174.700 -0.000 0.000 0.997 11 T CA 0.079 62.179 62.100 -0.000 0.000 1.013 11 T CB 0.324 69.192 68.868 -0.000 0.000 1.077 11 T HN 0.227 8.467 8.240 -0.000 0.000 0.483 12 S N 2.147 117.847 115.700 -0.000 0.000 2.525 12 S HA 0.515 4.985 4.470 -0.000 0.000 0.278 12 S C 0.360 174.960 174.600 -0.000 0.000 1.234 12 S CA -0.688 57.512 58.200 -0.000 0.000 1.058 12 S CB 1.588 64.788 63.200 -0.000 0.000 0.983 12 S HN 0.518 8.828 8.310 -0.000 0.000 0.495 13 V N 0.195 120.109 119.914 -0.000 0.000 2.615 13 V HA 0.500 4.620 4.120 -0.000 0.000 0.308 13 V C -0.495 175.599 176.094 -0.000 0.000 1.257 13 V CA -0.460 61.840 62.300 -0.000 0.000 1.454 13 V CB -0.816 31.008 31.823 -0.000 0.000 1.537 13 V HN 0.607 8.797 8.190 -0.000 0.000 0.566 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