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 2krb_1_B DATA FIRST_RESID 45 DATA SEQUENCE DEDVKDNWDD D 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 45 D HA 0.000 4.617 4.640 -0.038 0.000 0.175 45 D C 0.000 176.288 176.300 -0.020 0.000 2.045 45 D CA 0.000 53.976 54.000 -0.040 0.000 0.868 45 D CB 0.000 40.763 40.800 -0.062 0.000 0.688 46 E N 0.999 121.190 120.200 -0.015 0.000 2.390 46 E HA 0.107 4.453 4.350 -0.007 0.000 0.249 46 E C -1.072 175.529 176.600 0.001 0.000 0.981 46 E CA -0.921 55.475 56.400 -0.007 0.000 0.860 46 E CB 1.175 30.869 29.700 -0.010 0.000 1.278 46 E HN -0.248 8.102 8.360 -0.016 0.000 0.416 47 D N 1.863 122.264 120.400 0.002 0.000 2.598 47 D HA 0.009 4.654 4.640 0.009 0.000 0.231 47 D C -0.669 175.636 176.300 0.008 0.000 1.127 47 D CA 1.150 55.153 54.000 0.006 0.000 1.126 47 D CB -0.921 39.882 40.800 0.005 0.000 1.124 47 D HN 0.024 8.394 8.370 -0.000 0.000 0.485 48 V N -1.030 118.891 119.914 0.012 0.000 3.156 48 V HA 0.349 4.477 4.120 0.013 0.000 0.310 48 V C -0.993 175.115 176.094 0.024 0.000 1.234 48 V CA -2.733 59.576 62.300 0.015 0.000 1.065 48 V CB 2.554 34.385 31.823 0.013 0.000 1.088 48 V HN -0.253 7.890 8.190 0.014 0.056 0.451 49 K N 0.553 120.969 120.400 0.027 0.000 2.511 49 K HA -0.083 4.255 4.320 0.030 0.000 0.280 49 K C 0.875 177.506 176.600 0.051 0.000 1.008 49 K CA 0.406 56.714 56.287 0.034 0.000 1.050 49 K CB 0.535 33.054 32.500 0.032 0.000 0.889 49 K HN 0.228 8.492 8.250 0.023 0.000 0.484 50 D N 4.838 125.273 120.400 0.057 0.000 2.826 50 D HA -0.155 4.546 4.640 0.101 0.000 0.229 50 D C -0.187 176.178 176.300 0.108 0.000 1.091 50 D CA 0.129 54.180 54.000 0.084 0.000 1.061 50 D CB -2.215 38.625 40.800 0.066 0.000 1.155 50 D HN 0.413 8.810 8.370 0.044 0.000 0.450 51 N N -1.106 117.668 118.700 0.124 0.000 2.926 51 N HA -0.152 4.649 4.740 0.101 0.000 0.284 51 N C -0.669 175.008 175.510 0.278 0.000 1.303 51 N CA 0.268 53.404 53.050 0.143 0.000 1.062 51 N CB -1.423 37.129 38.487 0.108 0.000 1.389 51 N HN 0.238 8.596 8.380 0.105 0.085 0.538 52 W N 0.758 122.058 121.300 -0.000 0.000 1.093 52 W HA 0.073 4.733 4.660 -0.000 0.000 0.215 52 W C -2.272 174.247 176.519 -0.000 0.000 0.789 52 W CA -0.138 57.207 57.345 -0.000 0.000 1.438 52 W CB 0.672 30.132 29.460 -0.000 0.000 0.864 52 W HN 0.179 8.354 8.180 0.196 0.122 0.402 53 D N -0.393 119.922 120.400 -0.143 0.000 2.362 53 D HA -0.020 4.445 4.640 -0.290 0.000 0.228 53 D C -2.183 174.054 176.300 -0.106 0.000 1.326 53 D CA 0.203 54.099 54.000 -0.173 0.000 0.927 53 D CB 0.274 41.021 40.800 -0.089 0.000 1.501 53 D HN -0.444 7.901 8.370 -0.043 0.000 0.519 54 D N 2.670 122.995 120.400 -0.124 0.000 2.358 54 D HA -0.007 4.600 4.640 -0.056 0.000 0.258 54 D C -0.008 176.255 176.300 -0.062 0.000 1.223 54 D CA -0.017 53.936 54.000 -0.078 0.000 0.886 54 D CB 0.733 41.485 40.800 -0.081 0.000 1.120 54 D HN -0.028 8.237 8.370 -0.176 0.000 0.482 55 D N 0.000 120.376 120.400 -0.040 0.000 0.000 55 D HA 0.000 4.621 4.640 -0.032 0.000 0.000 55 D CA 0.000 53.982 54.000 -0.030 0.000 0.000 55 D CB 0.000 40.789 40.800 -0.019 0.000 0.000 55 D HN 0.000 8.350 8.370 -0.033 0.000 0.000