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 1t21_1_C DATA FIRST_RESID 1 DATA SEQUENCE SLYNTVATL 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 0.000 174.629 174.600 0.049 0.000 1.055 1 S CA 0.000 58.219 58.200 0.031 0.000 1.107 1 S CB 0.000 63.219 63.200 0.032 0.000 0.593 2 L N 4.586 125.841 121.223 0.054 0.000 2.473 2 L HA 0.330 4.670 4.340 0.000 0.000 0.268 2 L C 0.703 177.657 176.870 0.141 0.000 1.215 2 L CA -0.470 54.419 54.840 0.081 0.000 0.823 2 L CB 0.340 42.434 42.059 0.057 0.000 1.099 2 L HN 0.781 nan 8.230 nan 0.000 0.483 3 Y N 1.407 121.707 120.300 -0.000 0.000 2.426 3 Y HA -0.101 4.449 4.550 -0.000 0.000 0.344 3 Y C 1.344 177.244 175.900 -0.000 0.000 1.256 3 Y CA -0.364 57.736 58.100 -0.000 0.000 1.451 3 Y CB 0.688 39.148 38.460 -0.000 0.000 1.342 3 Y HN 0.636 nan 8.280 nan 0.000 0.600 4 N N 1.131 119.648 118.700 -0.304 0.000 2.182 4 N HA -0.039 4.701 4.740 0.000 0.000 0.186 4 N C -0.394 174.807 175.510 -0.514 0.000 1.036 4 N CA 1.083 53.924 53.050 -0.348 0.000 0.850 4 N CB 0.040 38.407 38.487 -0.201 0.000 1.010 4 N HN 0.536 nan 8.380 nan 0.000 0.432 5 T N 1.573 115.581 114.554 -0.910 0.000 2.795 5 T HA 0.463 4.813 4.350 0.000 0.000 0.282 5 T C -0.263 174.146 174.700 -0.486 0.000 0.980 5 T CA -0.563 61.207 62.100 -0.550 0.000 1.012 5 T CB 2.313 70.969 68.868 -0.354 0.000 0.936 5 T HN -0.166 nan 8.240 nan 0.000 0.457 6 V N 1.923 121.717 119.914 -0.201 0.000 2.350 6 V HA 0.717 4.837 4.120 0.000 0.000 0.285 6 V C 0.402 176.482 176.094 -0.023 0.000 1.014 6 V CA -1.337 60.926 62.300 -0.061 0.000 0.831 6 V CB 0.672 32.477 31.823 -0.031 0.000 1.000 6 V HN 1.071 nan 8.190 nan 0.000 0.433 7 A N 3.820 126.652 122.820 0.019 0.000 2.354 7 A HA 0.694 5.014 4.320 0.000 0.000 0.269 7 A C 0.761 178.356 177.584 0.018 0.000 1.109 7 A CA -0.032 52.016 52.037 0.018 0.000 0.800 7 A CB 0.394 19.417 19.000 0.038 0.000 1.045 7 A HN 1.042 nan 8.150 nan 0.000 0.489 8 T N 1.112 115.672 114.554 0.010 0.000 2.909 8 T HA 0.572 4.922 4.350 0.000 0.000 0.289 8 T C 0.426 175.133 174.700 0.011 0.000 1.005 8 T CA -0.682 61.423 62.100 0.009 0.000 1.084 8 T CB 0.297 69.167 68.868 0.003 0.000 0.975 8 T HN 0.431 nan 8.240 nan 0.000 0.509 9 L N 0.000 121.230 121.223 0.011 0.000 2.949 9 L HA 0.000 4.340 4.340 0.000 0.000 0.249 9 L CA 0.000 54.846 54.840 0.010 0.000 0.813 9 L CB 0.000 42.065 42.059 0.009 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502