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 2c2l_1_H DATA FIRST_RESID 501 DATA SEQUENCE DTSRMEEVD 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 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 501 D C 0.000 176.300 176.300 -0.000 0.000 2.045 501 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 501 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 502 T N 0.728 115.282 114.554 -0.000 0.000 3.374 502 T HA 0.195 4.545 4.350 -0.000 0.000 0.212 502 T C 0.735 175.435 174.700 -0.000 0.000 0.981 502 T CA 0.885 62.985 62.100 -0.000 0.000 2.269 502 T CB 0.083 68.951 68.868 -0.000 0.000 1.403 502 T HN 0.336 8.576 8.240 -0.000 0.000 0.350 503 S N -0.460 115.240 115.700 -0.000 0.000 2.744 503 S HA 0.342 4.812 4.470 -0.000 0.000 0.310 503 S C -1.104 173.496 174.600 -0.000 0.000 0.896 503 S CA -1.119 57.081 58.200 -0.000 0.000 0.807 503 S CB 1.106 64.306 63.200 -0.000 0.000 1.007 503 S HN 0.455 8.765 8.310 -0.000 0.000 0.483 504 R N 1.218 121.718 120.500 -0.000 0.000 2.527 504 R HA 0.558 4.898 4.340 -0.000 0.000 0.243 504 R C 0.821 177.121 176.300 -0.000 0.000 1.206 504 R CA -0.825 55.275 56.100 -0.000 0.000 1.134 504 R CB 0.267 30.567 30.300 -0.000 0.000 1.347 504 R HN 0.723 8.993 8.270 -0.000 0.000 0.580 505 M N 0.302 119.902 119.600 -0.000 0.000 2.571 505 M HA 0.070 4.550 4.480 -0.000 0.000 0.259 505 M C 0.518 176.818 176.300 -0.000 0.000 1.205 505 M CA 0.588 55.888 55.300 -0.000 0.000 1.138 505 M CB 0.407 33.007 32.600 -0.000 0.000 1.329 505 M HN 0.441 8.731 8.290 -0.000 0.000 0.503 506 E N 2.660 122.860 120.200 -0.000 0.000 2.357 506 E HA -0.039 4.311 4.350 -0.000 0.000 0.194 506 E C -0.334 176.266 176.600 -0.000 0.000 1.177 506 E CA 0.345 56.745 56.400 -0.000 0.000 0.998 506 E CB -0.562 29.138 29.700 -0.000 0.000 1.106 506 E HN 0.613 8.973 8.360 -0.000 0.000 0.470 507 E N -1.595 118.605 120.200 -0.000 0.000 2.222 507 E HA 0.328 4.678 4.350 -0.000 0.000 0.267 507 E C -0.351 176.249 176.600 -0.000 0.000 0.884 507 E CA -0.783 55.617 56.400 -0.000 0.000 0.764 507 E CB 1.810 31.510 29.700 -0.000 0.000 1.169 507 E HN -0.247 8.113 8.360 -0.000 0.000 0.413 508 V N 4.419 124.333 119.914 -0.000 0.000 1.935 508 V HA 0.021 4.141 4.120 -0.000 0.000 0.262 508 V C -0.239 175.855 176.094 -0.000 0.000 1.726 508 V CA 0.277 62.577 62.300 -0.000 0.000 1.656 508 V CB -2.310 29.513 31.823 -0.000 0.000 1.532 508 V HN 0.805 8.995 8.190 -0.000 0.000 0.509 509 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