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 1b0g_1_C DATA FIRST_RESID 1 DATA SEQUENCE ALWGFFPVL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.645 177.584 0.101 0.000 1.274 1 A CA 0.000 52.080 52.037 0.071 0.000 0.836 1 A CB 0.000 19.041 19.000 0.069 0.000 0.831 2 L N 1.091 122.391 121.223 0.128 0.000 2.473 2 L HA 0.202 4.614 4.340 0.121 0.000 0.268 2 L C 0.408 177.438 176.870 0.268 0.000 1.215 2 L CA -0.259 54.695 54.840 0.190 0.000 0.823 2 L CB 0.425 42.600 42.059 0.194 0.000 1.099 2 L HN 0.845 nan 8.230 nan 0.000 0.483 3 W N 1.320 122.669 121.300 0.081 0.000 2.181 3 W HA 0.223 4.906 4.660 0.038 0.000 0.335 3 W C 1.031 177.556 176.519 0.010 0.000 1.310 3 W CA -0.772 56.600 57.345 0.046 0.000 1.226 3 W CB 0.815 30.305 29.460 0.050 0.000 1.155 3 W HN 0.524 nan 8.180 nan 0.000 0.565 4 G N 4.635 113.360 108.800 -0.125 0.000 2.939 4 G HA2 -0.056 3.976 3.960 0.121 0.000 0.210 4 G HA3 -0.056 3.976 3.960 0.121 0.000 0.210 4 G C -0.467 173.719 174.900 -1.190 0.000 1.160 4 G CA -0.199 44.632 45.100 -0.449 0.000 0.770 4 G HN 0.322 nan 8.290 nan 0.000 0.543 5 F N 1.107 120.012 119.950 -1.741 0.000 2.422 5 F HA 0.696 5.295 4.527 0.120 0.000 0.333 5 F C -1.427 173.264 175.800 -1.848 0.000 1.095 5 F CA -2.735 54.244 58.000 -1.701 0.000 1.038 5 F CB 1.318 39.526 39.000 -1.319 0.000 1.156 5 F HN -0.103 nan 8.300 nan 0.000 0.483 6 F N 5.873 124.999 119.950 -1.374 0.000 2.552 6 F HA 0.406 4.983 4.527 0.083 0.000 0.369 6 F C -2.191 173.034 175.800 -0.958 0.000 1.112 6 F CA -2.349 55.092 58.000 -0.930 0.000 1.129 6 F CB -0.176 38.528 39.000 -0.493 0.000 1.360 6 F HN 0.266 nan 8.300 nan 0.000 0.473 7 P HA 0.433 nan 4.420 nan 0.000 0.274 7 P C -0.774 176.466 177.300 -0.099 0.000 1.231 7 P CA -0.332 62.584 63.100 -0.307 0.000 0.790 7 P CB 2.139 33.851 31.700 0.020 0.000 0.951 8 V N -0.231 119.654 119.914 -0.048 0.000 2.680 8 V HA 0.459 4.652 4.120 0.121 0.000 0.309 8 V C 0.352 176.458 176.094 0.020 0.000 1.052 8 V CA -1.105 61.187 62.300 -0.013 0.000 0.908 8 V CB 1.242 33.051 31.823 -0.023 0.000 1.001 8 V HN 0.365 nan 8.190 nan 0.000 0.431 9 L N 0.000 121.237 121.223 0.023 0.000 2.949 9 L HA 0.000 4.413 4.340 0.121 0.000 0.249 9 L CA 0.000 54.858 54.840 0.030 0.000 0.813 9 L CB 0.000 42.075 42.059 0.026 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502