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 2wby_1_C DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.102 45.100 0.002 0.000 0.502 2 I N 1.445 122.020 120.570 0.007 0.000 2.575 2 I HA 0.226 4.396 4.170 0.000 0.000 0.285 2 I C 1.369 177.491 176.117 0.009 0.000 1.085 2 I CA -0.793 60.512 61.300 0.009 0.000 1.403 2 I CB 1.532 39.539 38.000 0.012 0.000 1.409 2 I HN 0.493 nan 8.210 nan 0.000 0.557 3 V N 2.836 122.754 119.914 0.007 0.000 2.678 3 V HA -0.077 4.043 4.120 0.000 0.000 0.304 3 V C 0.242 176.345 176.094 0.015 0.000 1.086 3 V CA -0.385 61.920 62.300 0.007 0.000 1.246 3 V CB -0.607 31.221 31.823 0.008 0.000 0.861 3 V HN 0.675 nan 8.190 nan 0.000 0.491 4 E N 3.417 123.625 120.200 0.013 0.000 2.392 4 E HA 0.202 4.552 4.350 0.000 0.000 0.256 4 E C 0.972 177.598 176.600 0.043 0.000 1.145 4 E CA -0.203 56.214 56.400 0.030 0.000 0.929 4 E CB 0.350 30.056 29.700 0.009 0.000 0.998 4 E HN 0.783 nan 8.360 nan 0.000 0.442 5 Q N 0.437 120.281 119.800 0.072 0.000 2.103 5 Q HA -0.231 4.109 4.340 0.000 0.000 0.213 5 Q C 1.695 177.734 176.000 0.065 0.000 1.008 5 Q CA 2.063 57.911 55.803 0.076 0.000 0.879 5 Q CB -0.629 28.174 28.738 0.108 0.000 0.946 5 Q HN 0.638 nan 8.270 nan 0.000 0.413 6 c N -1.076 117.567 118.600 0.072 0.000 2.491 6 c HA 0.048 4.618 4.570 0.000 0.000 0.277 6 c C 2.695 176.795 174.090 0.018 0.000 1.455 6 c CA -0.065 56.292 56.329 0.048 0.000 1.758 6 c CB -1.394 41.141 42.510 0.042 0.000 1.745 6 c HN 0.731 nan 8.230 nan 0.000 0.558 7 C N -0.347 118.961 119.300 0.013 0.000 2.543 7 C HA -0.005 4.455 4.460 0.000 0.000 0.289 7 C C 3.034 178.030 174.990 0.010 0.000 1.368 7 C CA 1.624 60.645 59.018 0.004 0.000 1.778 7 C CB -1.215 26.524 27.740 -0.002 0.000 2.155 7 C HN 0.558 nan 8.230 nan 0.000 0.529 8 T N -0.367 114.197 114.554 0.016 0.000 2.777 8 T HA -0.009 4.341 4.350 0.000 0.000 0.266 8 T C 0.839 175.550 174.700 0.017 0.000 1.040 8 T CA 1.890 63.999 62.100 0.016 0.000 1.141 8 T CB -0.260 68.619 68.868 0.018 0.000 0.868 8 T HN 0.503 nan 8.240 nan 0.000 0.444 9 S N -0.813 114.901 115.700 0.023 0.000 2.600 9 S HA 0.650 5.120 4.470 0.000 0.000 0.300 9 S C -0.731 173.885 174.600 0.027 0.000 1.087 9 S CA -0.887 57.328 58.200 0.024 0.000 0.965 9 S CB 1.011 64.229 63.200 0.029 0.000 1.089 9 S HN 0.346 nan 8.310 nan 0.000 0.496 10 I N 2.811 123.396 120.570 0.025 0.000 2.322 10 I HA 0.210 4.380 4.170 0.000 0.000 0.292 10 I C -0.051 176.088 176.117 0.037 0.000 1.060 10 I CA -0.367 60.950 61.300 0.027 0.000 1.309 10 I CB 0.222 38.234 38.000 0.021 0.000 1.415 10 I HN 0.471 nan 8.210 nan 0.000 0.492 11 c N 5.093 123.721 118.600 0.046 0.000 2.601 11 c HA 0.231 4.801 4.570 0.000 0.000 0.409 11 c C 1.212 175.340 174.090 0.063 0.000 1.293 11 c CA -0.645 55.723 56.329 0.065 0.000 2.101 11 c CB 0.254 42.814 42.510 0.084 0.000 2.639 11 c HN 0.875 nan 8.230 nan 0.000 0.592 12 S N 2.940 118.688 115.700 0.080 0.000 2.587 12 S HA 0.102 4.572 4.470 0.000 0.000 0.260 12 S C 1.095 175.750 174.600 0.092 0.000 1.353 12 S CA -0.513 57.741 58.200 0.089 0.000 0.995 12 S CB 0.282 63.554 63.200 0.119 0.000 0.912 12 S HN 0.742 nan 8.310 nan 0.000 0.568 13 L N 0.345 121.619 121.223 0.085 0.000 2.042 13 L HA -0.122 4.218 4.340 0.000 0.000 0.210 13 L C 2.326 179.239 176.870 0.071 0.000 1.076 13 L CA 1.920 56.800 54.840 0.067 0.000 0.749 13 L CB -0.561 41.532 42.059 0.057 0.000 0.893 13 L HN 0.932 nan 8.230 nan 0.000 0.432 14 Y N 0.913 121.227 120.300 0.024 0.000 2.053 14 Y HA -0.410 4.140 4.550 0.000 0.000 0.277 14 Y C 2.745 178.660 175.900 0.024 0.000 1.159 14 Y CA 2.309 60.420 58.100 0.019 0.000 1.125 14 Y CB -0.478 37.988 38.460 0.009 0.000 0.969 14 Y HN 0.218 nan 8.280 nan 0.000 0.492 15 Q N -0.124 119.791 119.800 0.192 0.000 2.156 15 Q HA -0.268 4.072 4.340 0.000 0.000 0.211 15 Q C 2.333 178.381 176.000 0.080 0.000 0.995 15 Q CA 2.447 58.316 55.803 0.109 0.000 0.877 15 Q CB -0.401 28.425 28.738 0.146 0.000 0.920 15 Q HN 0.563 nan 8.270 nan 0.000 0.416 16 L N -0.046 121.234 121.223 0.094 0.000 1.994 16 L HA -0.228 4.112 4.340 0.000 0.000 0.208 16 L C 2.238 179.167 176.870 0.098 0.000 1.071 16 L CA 1.483 56.404 54.840 0.134 0.000 0.745 16 L CB -0.484 41.612 42.059 0.061 0.000 0.892 16 L HN 0.289 nan 8.230 nan 0.000 0.431 17 E N 0.073 120.242 120.200 -0.051 0.000 2.171 17 E HA -0.282 4.068 4.350 0.000 0.000 0.197 17 E C 1.823 178.319 176.600 -0.173 0.000 0.997 17 E CA 1.294 57.617 56.400 -0.129 0.000 0.810 17 E CB -0.109 29.453 29.700 -0.230 0.000 0.738 17 E HN 0.323 nan 8.360 nan 0.000 0.467 18 N N -0.411 118.132 118.700 -0.262 0.000 2.192 18 N HA -0.200 4.540 4.740 0.000 0.000 0.188 18 N C 0.945 176.308 175.510 -0.245 0.000 1.013 18 N CA 1.223 54.099 53.050 -0.290 0.000 0.863 18 N CB -0.114 38.182 38.487 -0.318 0.000 0.990 18 N HN 0.283 nan 8.380 nan 0.000 0.430 19 Y N -0.499 119.753 120.300 -0.080 0.000 2.561 19 Y HA 0.142 4.692 4.550 0.000 0.000 0.291 19 Y C 1.487 177.359 175.900 -0.046 0.000 1.141 19 Y CA -0.258 57.812 58.100 -0.050 0.000 1.303 19 Y CB -0.260 38.177 38.460 -0.038 0.000 1.015 19 Y HN 0.032 nan 8.280 nan 0.000 0.547 20 C N 0.000 119.343 119.300 0.071 0.000 0.000 20 C HA 0.000 4.460 4.460 0.000 0.000 0.000 20 C CA 0.000 59.038 59.018 0.033 0.000 0.000 20 C CB 0.000 27.742 27.740 0.003 0.000 0.000 20 C HN 0.000 nan 8.230 nan 0.000 0.000