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 2p5h_1_A DATA FIRST_RESID 1 DATA SEQUENCE VDIHVWDGV 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 V HA 0.000 4.121 4.120 0.002 0.000 0.244 1 V C 0.000 176.091 176.094 -0.006 0.000 1.182 1 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 1 V CB 0.000 31.824 31.823 0.002 0.000 1.184 2 D N 5.218 125.615 120.400 -0.004 0.000 2.427 2 D HA 0.269 4.898 4.640 -0.018 0.000 0.226 2 D C -0.292 176.014 176.300 0.011 0.000 1.076 2 D CA -0.259 53.734 54.000 -0.013 0.000 0.849 2 D CB 0.323 41.096 40.800 -0.044 0.000 1.052 2 D HN 0.100 8.472 8.370 0.004 0.000 0.515 3 I N -1.081 119.499 120.570 0.016 0.000 3.805 3 I HA 0.145 4.327 4.170 0.021 0.000 0.337 3 I C -0.852 175.281 176.117 0.028 0.000 1.539 3 I CA -0.424 60.884 61.300 0.014 0.000 1.176 3 I CB 0.423 38.414 38.000 -0.014 0.000 1.248 3 I HN 0.112 8.330 8.210 0.014 0.000 0.437 4 H N 3.062 122.105 119.070 -0.045 0.000 2.934 4 H HA 0.341 4.886 4.556 -0.018 0.000 0.340 4 H C -0.286 175.002 175.328 -0.067 0.000 1.008 4 H CA -1.023 54.994 56.048 -0.051 0.000 1.317 4 H CB 1.833 31.549 29.762 -0.077 0.000 1.670 4 H HN -0.517 7.728 8.280 0.081 0.084 0.516 5 V N 2.139 122.250 119.914 0.327 0.000 3.816 5 V HA 0.031 4.345 4.120 0.324 0.000 0.281 5 V C -0.181 175.991 176.094 0.131 0.000 1.027 5 V CA -0.431 62.038 62.300 0.283 0.000 1.032 5 V CB 0.797 32.806 31.823 0.310 0.000 1.226 5 V HN -0.162 8.282 8.190 0.424 0.000 0.448 6 W N 1.388 122.688 121.300 0.001 0.000 2.485 6 W HA -0.118 4.502 4.660 -0.068 0.000 0.315 6 W C -0.804 175.683 176.519 -0.053 0.000 1.304 6 W CA -0.147 57.174 57.345 -0.039 0.000 1.345 6 W CB 0.061 29.510 29.460 -0.020 0.000 1.368 6 W HN -0.079 8.576 8.180 0.791 0.000 0.497 7 D N 4.406 124.790 120.400 -0.027 0.000 2.487 7 D HA -0.271 4.360 4.640 -0.014 0.000 0.243 7 D C 1.274 177.604 176.300 0.049 0.000 1.154 7 D CA 1.847 55.826 54.000 -0.036 0.000 0.876 7 D CB 0.562 41.279 40.800 -0.138 0.000 1.161 7 D HN 0.129 8.386 8.370 -0.189 0.000 0.478 8 G N 3.658 112.493 108.800 0.058 0.000 2.137 8 G HA2 -0.324 3.665 3.960 0.047 0.000 0.237 8 G HA3 -0.324 3.665 3.960 0.048 0.000 0.237 8 G C -1.057 173.887 174.900 0.073 0.000 1.002 8 G CA 0.084 45.218 45.100 0.057 0.000 0.702 8 G HN 0.422 8.747 8.290 0.058 0.000 0.515 9 V N 0.000 119.974 119.914 0.101 0.000 2.409 9 V HA 0.000 4.153 4.120 0.055 0.000 0.244 9 V CA 0.000 62.353 62.300 0.088 0.000 1.235 9 V CB 0.000 31.896 31.823 0.122 0.000 1.184 9 V HN 0.000 8.225 8.190 0.116 0.035 0.556