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 1twb_1_D DATA FIRST_RESID 102 DATA SEQUENCE ACNDENYA 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 102 A HA 0.000 nan 4.320 nan 0.000 0.244 102 A C 0.000 177.588 177.584 0.007 0.000 1.274 102 A CA 0.000 52.040 52.037 0.005 0.000 0.836 102 A CB 0.000 19.003 19.000 0.006 0.000 0.831 103 C N 1.690 120.994 119.300 0.007 0.000 2.446 103 C HA 0.029 4.489 4.460 -0.000 0.000 0.277 103 C C 1.236 176.235 174.990 0.014 0.000 1.275 103 C CA 1.260 60.284 59.018 0.009 0.000 1.727 103 C CB -1.203 26.541 27.740 0.007 0.000 2.010 103 C HN 0.889 nan 8.230 nan 0.000 0.486 104 N N 1.585 120.294 118.700 0.016 0.000 2.467 104 N HA 0.120 4.860 4.740 -0.000 0.000 0.262 104 N C -0.966 174.565 175.510 0.034 0.000 1.234 104 N CA 0.043 53.110 53.050 0.028 0.000 0.952 104 N CB 0.152 38.655 38.487 0.027 0.000 1.158 104 N HN 0.326 nan 8.380 nan 0.000 0.463 105 D N 0.585 121.014 120.400 0.049 0.000 2.423 105 D HA -0.001 4.639 4.640 -0.000 0.000 0.238 105 D C 0.897 177.227 176.300 0.051 0.000 1.142 105 D CA 0.067 54.094 54.000 0.045 0.000 0.884 105 D CB 0.791 41.620 40.800 0.049 0.000 1.199 105 D HN 0.560 nan 8.370 nan 0.000 0.438 106 E N 0.281 120.504 120.200 0.037 0.000 2.204 106 E HA -0.092 4.258 4.350 -0.000 0.000 0.195 106 E C -0.054 176.576 176.600 0.050 0.000 0.990 106 E CA 0.742 57.164 56.400 0.036 0.000 0.821 106 E CB 0.213 29.927 29.700 0.024 0.000 0.750 106 E HN 0.290 nan 8.360 nan 0.000 0.477 107 N N -0.367 118.366 118.700 0.055 0.000 2.442 107 N HA 0.034 4.774 4.740 -0.000 0.000 0.274 107 N C -0.575 174.989 175.510 0.091 0.000 1.002 107 N CA -0.180 52.908 53.050 0.064 0.000 0.910 107 N CB 1.313 39.818 38.487 0.028 0.000 1.244 107 N HN 0.058 nan 8.380 nan 0.000 0.492 108 Y N 2.590 122.890 120.300 -0.000 0.000 2.347 108 Y HA 0.295 4.845 4.550 -0.000 0.000 0.294 108 Y C 0.983 176.883 175.900 -0.000 0.000 1.117 108 Y CA 0.407 58.507 58.100 -0.000 0.000 1.184 108 Y CB 0.245 38.705 38.460 -0.000 0.000 1.047 108 Y HN 0.569 nan 8.280 nan 0.000 0.546 109 A N 0.000 122.779 122.820 -0.069 0.000 2.254 109 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 109 A CA 0.000 51.954 52.037 -0.138 0.000 0.836 109 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 109 A HN 0.000 nan 8.150 nan 0.000 0.486