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 3p4f_1_B DATA FIRST_RESID 373 DATA SEQUENCE EEVDVTSVY 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 373 E HA 0.000 nan 4.350 nan 0.000 0.291 373 E C 0.000 176.606 176.600 0.010 0.000 1.382 373 E CA 0.000 56.405 56.400 0.008 0.000 0.976 373 E CB 0.000 29.705 29.700 0.008 0.000 0.812 374 E N 1.812 122.018 120.200 0.011 0.000 2.376 374 E HA 0.153 4.504 4.350 0.001 0.000 0.266 374 E C -0.262 176.349 176.600 0.019 0.000 1.009 374 E CA 0.099 56.507 56.400 0.013 0.000 0.902 374 E CB 1.483 31.191 29.700 0.012 0.000 0.972 374 E HN 0.081 nan 8.360 nan 0.000 0.439 375 V N 3.445 123.371 119.914 0.021 0.000 2.435 375 V HA 0.082 4.202 4.120 0.001 0.000 0.290 375 V C 0.095 176.209 176.094 0.033 0.000 1.030 375 V CA -0.686 61.630 62.300 0.027 0.000 0.881 375 V CB 1.703 33.538 31.823 0.020 0.000 0.983 375 V HN 0.566 nan 8.190 nan 0.000 0.445 376 D N 3.672 124.102 120.400 0.050 0.000 2.443 376 D HA 0.250 4.890 4.640 0.001 0.000 0.221 376 D C 0.392 176.721 176.300 0.048 0.000 1.097 376 D CA -0.030 54.006 54.000 0.060 0.000 0.865 376 D CB 1.932 42.790 40.800 0.098 0.000 1.034 376 D HN 0.261 nan 8.370 nan 0.000 0.511 377 V N 3.270 123.200 119.914 0.027 0.000 3.235 377 V HA -0.081 4.040 4.120 0.001 0.000 0.259 377 V C 2.104 178.201 176.094 0.005 0.000 1.133 377 V CA 2.047 64.353 62.300 0.010 0.000 1.128 377 V CB 0.246 32.074 31.823 0.007 0.000 0.757 377 V HN 0.717 nan 8.190 nan 0.000 0.469 378 T N -4.455 110.109 114.554 0.017 0.000 3.018 378 T HA 0.112 4.463 4.350 0.001 0.000 0.246 378 T C 0.986 175.700 174.700 0.023 0.000 1.026 378 T CA 0.179 62.288 62.100 0.014 0.000 1.081 378 T CB -0.003 68.876 68.868 0.018 0.000 0.970 378 T HN 0.275 nan 8.240 nan 0.000 0.475 379 S N 2.367 118.101 115.700 0.057 0.000 2.488 379 S HA 0.431 4.902 4.470 0.001 0.000 0.278 379 S C 0.035 174.680 174.600 0.075 0.000 1.259 379 S CA -0.644 57.618 58.200 0.103 0.000 1.061 379 S CB 0.795 64.103 63.200 0.181 0.000 0.910 379 S HN 0.331 nan 8.310 nan 0.000 0.491 380 V N 5.701 125.647 119.914 0.054 0.000 2.546 380 V HA 0.518 4.638 4.120 0.001 0.000 0.284 380 V C -0.233 175.930 176.094 0.115 0.000 1.050 380 V CA -0.186 62.109 62.300 -0.008 0.000 0.981 380 V CB -0.315 31.509 31.823 0.001 0.000 0.990 380 V HN 0.899 nan 8.190 nan 0.000 0.474 381 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 381 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 381 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 381 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 381 Y HN 0.000 nan 8.280 nan 0.000 0.758