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 1wby_1_C DATA FIRST_RESID 1 DATA SEQUENCE SSLENFRAYV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.605 174.600 0.009 0.000 1.055 1 S CA 0.000 58.204 58.200 0.007 0.000 1.107 1 S CB 0.000 63.204 63.200 0.007 0.000 0.593 2 S N 4.037 119.743 115.700 0.010 0.000 2.584 2 S HA 0.605 5.075 4.470 0.000 0.000 0.270 2 S C 0.120 174.729 174.600 0.015 0.000 1.346 2 S CA -0.608 57.600 58.200 0.012 0.000 1.018 2 S CB 0.716 63.923 63.200 0.013 0.000 0.899 2 S HN 1.042 nan 8.310 nan 0.000 0.542 3 L N 0.944 122.177 121.223 0.018 0.000 2.350 3 L HA 0.484 4.824 4.340 0.000 0.000 0.275 3 L C -0.151 176.734 176.870 0.026 0.000 1.099 3 L CA 0.113 54.967 54.840 0.023 0.000 0.808 3 L CB 0.630 42.704 42.059 0.024 0.000 1.149 3 L HN 0.787 nan 8.230 nan 0.000 0.442 4 E N 3.355 123.573 120.200 0.029 0.000 2.146 4 E HA 0.234 4.584 4.350 0.000 0.000 0.282 4 E C -0.764 175.862 176.600 0.044 0.000 0.989 4 E CA -0.742 55.676 56.400 0.030 0.000 0.799 4 E CB 0.724 30.438 29.700 0.023 0.000 1.088 4 E HN 0.598 nan 8.360 nan 0.000 0.397 5 N N 2.011 120.739 118.700 0.046 0.000 2.492 5 N HA 0.015 4.755 4.740 0.000 0.000 0.260 5 N C -0.424 175.130 175.510 0.074 0.000 1.215 5 N CA 0.022 53.113 53.050 0.069 0.000 0.923 5 N CB 0.241 38.767 38.487 0.064 0.000 1.092 5 N HN 0.406 nan 8.380 nan 0.000 0.448 6 F N 2.047 121.970 119.950 -0.045 0.000 2.628 6 F HA -0.100 4.427 4.527 0.000 0.000 0.362 6 F C 1.934 177.654 175.800 -0.133 0.000 1.148 6 F CA -0.130 57.827 58.000 -0.072 0.000 1.352 6 F CB 0.735 39.698 39.000 -0.062 0.000 1.081 6 F HN 0.483 nan 8.300 nan 0.000 0.605 7 R N 3.442 123.366 120.500 -0.961 0.000 2.339 7 R HA 0.212 4.552 4.340 0.000 0.000 0.199 7 R C 0.197 175.964 176.300 -0.889 0.000 1.018 7 R CA 0.469 56.099 56.100 -0.782 0.000 1.036 7 R CB -0.857 29.072 30.300 -0.617 0.000 0.899 7 R HN 0.474 nan 8.270 nan 0.000 0.473 8 A N 1.647 124.059 122.820 -0.679 0.000 2.362 8 A HA 0.380 4.700 4.320 0.000 0.000 0.276 8 A C -0.790 176.638 177.584 -0.260 0.000 1.153 8 A CA -0.547 51.289 52.037 -0.336 0.000 0.813 8 A CB 0.044 19.111 19.000 0.112 0.000 1.081 8 A HN 0.257 nan 8.150 nan 0.000 0.507 9 Y N 1.610 121.922 120.300 0.020 0.000 2.334 9 Y HA 0.366 4.916 4.550 0.000 0.000 0.325 9 Y C 1.255 177.178 175.900 0.038 0.000 1.308 9 Y CA -0.778 57.335 58.100 0.023 0.000 1.389 9 Y CB 0.433 38.896 38.460 0.004 0.000 1.328 9 Y HN 0.455 nan 8.280 nan 0.000 0.532 10 V N 0.000 120.042 119.914 0.214 0.000 2.409 10 V HA 0.000 4.120 4.120 0.000 0.000 0.244 10 V CA 0.000 62.374 62.300 0.123 0.000 1.235 10 V CB 0.000 31.877 31.823 0.090 0.000 1.184 10 V HN 0.000 nan 8.190 nan 0.000 0.556