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 1n2r_1_C DATA FIRST_RESID 1 DATA SEQUENCE EEFGRAFSF 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.639 176.600 0.065 0.000 1.382 1 E CA 0.000 56.425 56.400 0.042 0.000 0.976 1 E CB 0.000 29.724 29.700 0.041 0.000 0.812 2 E N 1.110 121.350 120.200 0.066 0.000 2.371 2 E HA 0.169 4.519 4.350 -0.001 0.000 0.257 2 E C -0.522 176.173 176.600 0.159 0.000 1.134 2 E CA -0.278 56.183 56.400 0.101 0.000 0.919 2 E CB 0.757 30.500 29.700 0.071 0.000 1.025 2 E HN 0.235 nan 8.360 nan 0.000 0.438 3 F N 0.706 120.671 119.950 0.025 0.000 2.467 3 F HA 0.270 4.796 4.527 -0.001 0.000 0.362 3 F C 1.062 176.872 175.800 0.018 0.000 1.090 3 F CA -0.598 57.423 58.000 0.035 0.000 1.202 3 F CB 0.892 39.928 39.000 0.060 0.000 1.113 3 F HN 0.419 nan 8.300 nan 0.000 0.541 4 G N 6.248 114.821 108.800 -0.379 0.000 3.088 4 G HA2 0.076 4.036 3.960 -0.001 0.000 0.212 4 G HA3 0.076 4.036 3.960 -0.001 0.000 0.212 4 G C 0.371 174.936 174.900 -0.558 0.000 1.173 4 G CA -0.367 44.509 45.100 -0.373 0.000 0.779 4 G HN 0.523 nan 8.290 nan 0.000 0.540 5 R N -0.158 119.721 120.500 -1.034 0.000 2.562 5 R HA 0.665 5.004 4.340 -0.001 0.000 0.298 5 R C -0.735 175.158 176.300 -0.677 0.000 0.961 5 R CA -0.509 55.077 56.100 -0.858 0.000 0.881 5 R CB 2.067 31.849 30.300 -0.863 0.000 1.159 5 R HN 0.100 nan 8.270 nan 0.000 0.450 6 A N 3.009 125.422 122.820 -0.679 0.000 2.337 6 A HA 0.784 5.104 4.320 -0.001 0.000 0.329 6 A C -1.191 175.951 177.584 -0.736 0.000 1.146 6 A CA -0.549 51.218 52.037 -0.451 0.000 0.800 6 A CB 0.663 19.520 19.000 -0.237 0.000 1.220 6 A HN 0.611 nan 8.150 nan 0.000 0.472 7 F N 1.365 121.372 119.950 0.094 0.000 2.562 7 F HA 0.404 4.931 4.527 -0.000 0.000 0.319 7 F C 0.861 176.748 175.800 0.145 0.000 1.154 7 F CA -0.385 57.680 58.000 0.109 0.000 0.931 7 F CB 2.252 41.331 39.000 0.131 0.000 1.198 7 F HN 0.625 nan 8.300 nan 0.000 0.444 8 S N 1.902 117.759 115.700 0.260 0.000 2.593 8 S HA 0.476 4.946 4.470 -0.001 0.000 0.269 8 S C -0.039 174.792 174.600 0.384 0.000 1.334 8 S CA -0.713 57.627 58.200 0.234 0.000 1.015 8 S CB 0.727 64.001 63.200 0.124 0.000 0.912 8 S HN 0.284 nan 8.310 nan 0.000 0.541 9 F N 0.000 119.991 119.950 0.069 0.000 2.286 9 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 9 F CA 0.000 58.032 58.000 0.054 0.000 1.383 9 F CB 0.000 39.024 39.000 0.039 0.000 1.145 9 F HN 0.000 nan 8.300 nan 0.000 0.574