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 1s7s_1_C DATA FIRST_RESID 2 DATA SEQUENCE ALYNFATM 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.600 177.584 0.027 0.000 1.274 2 A CA 0.000 52.048 52.037 0.018 0.000 0.836 2 A CB 0.000 19.011 19.000 0.019 0.000 0.831 3 L N -0.053 121.190 121.223 0.034 0.000 2.453 3 L HA 0.576 4.916 4.340 -0.000 0.000 0.261 3 L C 0.391 177.263 176.870 0.003 0.000 1.179 3 L CA -0.502 54.366 54.840 0.046 0.000 0.813 3 L CB -0.347 41.765 42.059 0.088 0.000 1.110 3 L HN 0.311 nan 8.230 nan 0.000 0.466 4 Y N 1.179 121.316 120.300 -0.272 0.000 2.379 4 Y HA 0.157 4.707 4.550 -0.000 0.000 0.337 4 Y C 0.508 176.106 175.900 -0.504 0.000 1.238 4 Y CA -0.516 57.305 58.100 -0.465 0.000 1.405 4 Y CB 0.416 38.427 38.460 -0.749 0.000 1.310 4 Y HN 0.553 nan 8.280 nan 0.000 0.569 5 N N 6.366 124.598 118.700 -0.779 0.000 2.415 5 N HA 0.070 4.810 4.740 -0.000 0.000 0.250 5 N C -1.187 173.795 175.510 -0.882 0.000 1.127 5 N CA 0.053 52.725 53.050 -0.631 0.000 0.945 5 N CB 0.121 38.348 38.487 -0.434 0.000 1.196 5 N HN 0.380 nan 8.380 nan 0.000 0.499 6 F N 1.241 121.034 119.950 -0.263 0.000 2.459 6 F HA 0.214 4.741 4.527 0.000 0.000 0.346 6 F C 1.377 177.122 175.800 -0.092 0.000 1.128 6 F CA -0.588 57.358 58.000 -0.090 0.000 1.268 6 F CB 0.524 39.553 39.000 0.047 0.000 1.161 6 F HN 0.340 nan 8.300 nan 0.000 0.583 7 A N 1.332 124.256 122.820 0.174 0.000 2.304 7 A HA 0.533 4.853 4.320 -0.000 0.000 0.271 7 A C 0.056 177.712 177.584 0.120 0.000 1.091 7 A CA -0.492 51.611 52.037 0.110 0.000 0.812 7 A CB 0.019 19.092 19.000 0.121 0.000 1.056 7 A HN 0.772 nan 8.150 nan 0.000 0.489 8 T N 0.192 114.788 114.554 0.070 0.000 2.904 8 T HA 0.556 4.906 4.350 -0.000 0.000 0.290 8 T C 0.413 175.144 174.700 0.051 0.000 1.018 8 T CA -0.357 61.775 62.100 0.053 0.000 1.075 8 T CB 0.365 69.252 68.868 0.033 0.000 0.986 8 T HN 0.516 nan 8.240 nan 0.000 0.523 9 M N 0.000 119.623 119.600 0.038 0.000 2.572 9 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 9 M CA 0.000 55.320 55.300 0.034 0.000 0.988 9 M CB 0.000 32.614 32.600 0.023 0.000 1.302 9 M HN 0.000 nan 8.290 nan 0.000 0.411