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 3bu8_1_D DATA FIRST_RESID 257 DATA SEQUENCE SFNLAPLGRR 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 257 S HA 0.000 nan 4.470 nan 0.000 0.327 257 S C 0.000 174.726 174.600 0.210 0.000 1.055 257 S CA 0.000 58.169 58.200 -0.053 0.000 1.107 257 S CB 0.000 63.104 63.200 -0.160 0.000 0.593 258 F N 2.298 122.248 119.950 -0.000 0.000 2.926 258 F HA 0.379 4.906 4.527 -0.000 0.000 0.321 258 F C -0.801 174.999 175.800 -0.000 0.000 1.168 258 F CA -1.288 56.712 58.000 -0.000 0.000 0.890 258 F CB -0.370 38.630 39.000 -0.000 0.000 1.357 258 F HN 0.522 nan 8.300 nan 0.000 0.468 259 N N 2.791 121.622 118.700 0.218 0.000 2.412 259 N HA 0.054 4.801 4.740 0.012 0.000 0.258 259 N C 0.223 175.768 175.510 0.058 0.000 1.236 259 N CA 0.204 53.317 53.050 0.105 0.000 0.882 259 N CB 0.822 39.363 38.487 0.089 0.000 1.066 259 N HN 0.686 nan 8.380 nan 0.000 0.465 260 L N 0.781 122.021 121.223 0.029 0.000 2.121 260 L HA 0.157 4.504 4.340 0.012 0.000 0.200 260 L C 1.428 178.308 176.870 0.016 0.000 1.077 260 L CA 0.602 55.449 54.840 0.010 0.000 0.766 260 L CB -0.735 41.324 42.059 0.001 0.000 0.931 260 L HN 0.632 nan 8.230 nan 0.000 0.452 261 A N 0.784 123.615 122.820 0.018 0.000 2.313 261 A HA 0.467 4.794 4.320 0.012 0.000 0.261 261 A C -2.040 175.557 177.584 0.021 0.000 1.090 261 A CA -0.984 51.063 52.037 0.016 0.000 0.807 261 A CB -0.429 18.579 19.000 0.013 0.000 1.055 261 A HN 0.067 nan 8.150 nan 0.000 0.492 262 P HA 0.367 nan 4.420 nan 0.000 0.302 262 P C -0.029 177.280 177.300 0.016 0.000 1.307 262 P CA -0.327 62.784 63.100 0.018 0.000 0.754 262 P CB 0.699 32.408 31.700 0.014 0.000 1.298 263 L N -2.028 119.204 121.223 0.015 0.000 2.693 263 L HA 0.301 4.648 4.340 0.012 0.000 0.235 263 L C 1.476 178.352 176.870 0.009 0.000 1.127 263 L CA 0.654 55.501 54.840 0.012 0.000 0.914 263 L CB -0.206 41.860 42.059 0.011 0.000 1.193 263 L HN 0.774 nan 8.230 nan 0.000 0.502 264 G N 0.177 108.982 108.800 0.008 0.000 2.662 264 G HA2 -0.266 3.702 3.960 0.012 0.000 0.236 264 G HA3 -0.266 3.702 3.960 0.012 0.000 0.236 264 G C -0.129 174.774 174.900 0.006 0.000 1.212 264 G CA -0.298 44.806 45.100 0.006 0.000 0.968 264 G HN 0.175 nan 8.290 nan 0.000 0.576 265 R N 1.198 121.700 120.500 0.005 0.000 2.403 265 R HA -0.131 4.216 4.340 0.012 0.000 0.261 265 R C 0.487 176.790 176.300 0.004 0.000 0.941 265 R CA 1.839 57.941 56.100 0.004 0.000 0.821 265 R CB -1.173 29.129 30.300 0.004 0.000 2.135 265 R HN 0.920 nan 8.270 nan 0.000 0.532 266 R N 0.000 120.502 120.500 0.004 0.000 2.786 266 R HA 0.000 4.347 4.340 0.012 0.000 0.208 266 R CA 0.000 56.102 56.100 0.004 0.000 0.921 266 R CB 0.000 30.303 30.300 0.005 0.000 0.687 266 R HN 0.000 nan 8.270 nan 0.000 0.535