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 3drk_1_B DATA FIRST_RESID 1 DATA SEQUENCE SFANG 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 0.000 174.434 174.600 -0.276 0.000 1.055 1 S CA 0.000 57.955 58.200 -0.408 0.000 1.107 1 S CB 0.000 63.027 63.200 -0.288 0.000 0.593 2 F N 0.911 120.861 119.950 -0.000 0.000 2.408 2 F HA 0.909 5.436 4.527 -0.000 0.000 0.325 2 F C 0.707 176.507 175.800 -0.000 0.000 1.082 2 F CA -0.804 57.196 58.000 -0.000 0.000 1.032 2 F CB 0.976 39.976 39.000 -0.000 0.000 1.259 2 F HN 0.986 nan 8.300 nan 0.000 0.503 3 A N 0.851 123.803 122.820 0.220 0.000 2.449 3 A HA 0.471 4.793 4.320 0.003 0.000 0.302 3 A C -0.636 176.999 177.584 0.085 0.000 1.048 3 A CA -1.038 51.066 52.037 0.111 0.000 0.708 3 A CB 0.790 19.835 19.000 0.074 0.000 1.274 3 A HN 0.715 nan 8.150 nan 0.000 0.410 4 N N 0.642 119.378 118.700 0.060 0.000 2.225 4 N HA 0.329 5.071 4.740 0.003 0.000 0.257 4 N C 0.483 176.010 175.510 0.028 0.000 1.252 4 N CA 2.179 55.251 53.050 0.038 0.000 0.833 4 N CB 0.615 39.119 38.487 0.028 0.000 1.068 4 N HN 1.385 nan 8.380 nan 0.000 0.468 5 G N 0.000 108.810 108.800 0.017 0.000 0.000 5 G HA2 0.000 3.962 3.960 0.003 0.000 0.000 5 G HA3 0.000 3.962 3.960 0.003 0.000 0.000 5 G CA 0.000 45.106 45.100 0.011 0.000 0.000 5 G HN 0.000 nan 8.290 nan 0.000 0.000