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 3bts_1_E DATA FIRST_RESID 501 DATA SEQUENCE MFNTTTMDD 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 501 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 501 M C 0.000 176.300 176.300 -0.000 0.000 1.140 501 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 501 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 502 F N 0.639 120.589 119.950 -0.000 0.000 2.869 502 F HA 0.652 5.179 4.527 -0.000 0.000 0.298 502 F C 0.461 176.261 175.800 -0.000 0.000 1.235 502 F CA 0.771 58.771 58.000 -0.000 0.000 1.402 502 F CB -1.886 37.114 39.000 -0.000 0.000 1.142 502 F HN 1.677 9.977 8.300 -0.000 0.000 0.529 503 N N -1.073 117.627 118.700 -0.000 0.000 2.531 503 N HA 0.727 5.467 4.740 -0.000 0.000 0.290 503 N C 0.479 175.989 175.510 -0.000 0.000 1.257 503 N CA -0.251 52.799 53.050 -0.000 0.000 0.863 503 N CB 0.416 38.903 38.487 -0.000 0.000 1.320 503 N HN 0.822 9.202 8.380 -0.000 0.000 0.538 504 T N 0.648 115.202 114.554 -0.000 0.000 3.781 504 T HA 0.595 4.945 4.350 -0.000 0.000 0.286 504 T C 1.050 175.750 174.700 -0.000 0.000 1.277 504 T CA 0.345 62.445 62.100 -0.000 0.000 1.136 504 T CB -1.843 67.025 68.868 -0.000 0.000 1.202 504 T HN 1.250 9.490 8.240 -0.000 0.000 0.884 505 T N 0.903 115.457 114.554 -0.000 0.000 2.856 505 T HA 0.464 4.814 4.350 -0.000 0.000 0.329 505 T C 1.813 176.513 174.700 -0.000 0.000 1.094 505 T CA 0.568 62.668 62.100 -0.000 0.000 1.112 505 T CB -0.428 68.440 68.868 -0.000 0.000 1.009 505 T HN 0.714 8.954 8.240 -0.000 0.000 0.550 506 T N 0.577 115.131 114.554 -0.000 0.000 3.051 506 T HA 0.280 4.630 4.350 -0.000 0.000 0.269 506 T C 2.333 177.033 174.700 -0.000 0.000 1.127 506 T CA 2.808 64.908 62.100 -0.000 0.000 1.107 506 T CB -0.716 68.152 68.868 -0.000 0.000 0.898 506 T HN 0.977 9.217 8.240 -0.000 0.000 0.517 507 M N 0.880 120.480 119.600 -0.000 0.000 2.562 507 M HA 0.364 4.844 4.480 -0.000 0.000 0.257 507 M C 1.631 177.931 176.300 -0.000 0.000 1.099 507 M CA 1.612 56.912 55.300 -0.000 0.000 1.099 507 M CB -1.667 30.933 32.600 -0.000 0.000 1.427 507 M HN 0.645 8.935 8.290 -0.000 0.000 0.489 508 D N 0.945 121.345 120.400 -0.000 0.000 2.870 508 D HA 0.473 5.113 4.640 -0.000 0.000 0.241 508 D C 0.067 176.367 176.300 -0.000 0.000 1.234 508 D CA 0.699 54.699 54.000 -0.000 0.000 0.844 508 D CB -1.361 39.439 40.800 -0.000 0.000 1.051 508 D HN 0.911 9.281 8.370 -0.000 0.000 0.469 509 D N 0.000 120.400 120.400 -0.000 0.000 6.856 509 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 509 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 509 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 509 D HN 0.000 8.370 8.370 -0.000 0.000 0.683