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 1nb5_1_R DATA FIRST_RESID 76 DATA SEQUENCE EPQNCSAT 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 76 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 76 E C 0.000 176.600 176.600 -0.000 0.000 1.382 76 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 76 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 77 P HA -0.045 4.375 4.420 -0.000 0.000 0.260 77 P C -0.568 176.732 177.300 -0.000 0.000 1.185 77 P CA 0.019 63.119 63.100 -0.000 0.000 0.763 77 P CB 0.632 32.332 31.700 -0.000 0.000 0.776 78 Q N 2.703 122.503 119.800 -0.000 0.000 2.263 78 Q HA -0.036 4.304 4.340 -0.000 0.000 0.289 78 Q C -0.087 175.913 176.000 -0.000 0.000 1.061 78 Q CA 0.229 56.032 55.803 -0.000 0.000 0.927 78 Q CB 0.083 28.820 28.738 -0.000 0.000 1.154 78 Q HN 0.389 8.659 8.270 -0.000 0.000 0.378 79 N N 2.939 121.639 118.700 -0.000 0.000 2.426 79 N HA 0.294 5.034 4.740 -0.000 0.000 0.257 79 N C -1.046 174.464 175.510 -0.000 0.000 1.002 79 N CA -0.295 52.755 53.050 -0.000 0.000 0.942 79 N CB 0.733 39.220 38.487 -0.000 0.000 1.112 79 N HN 0.667 9.047 8.380 -0.000 0.000 0.499 80 C N 0.783 120.083 119.300 -0.000 0.000 5.627 80 C HA 0.193 4.653 4.460 -0.000 0.000 0.377 80 C C 0.041 175.031 174.990 -0.000 0.000 1.099 80 C CA -0.252 58.766 59.018 -0.000 0.000 2.312 80 C CB -0.871 26.869 27.740 -0.000 0.000 2.431 80 C HN 0.669 8.899 8.230 -0.000 0.000 0.437 81 S N 1.465 117.165 115.700 -0.000 0.000 2.422 81 S HA 0.748 5.218 4.470 -0.000 0.000 0.308 81 S C -0.419 174.181 174.600 -0.000 0.000 1.097 81 S CA 0.552 58.752 58.200 -0.000 0.000 1.099 81 S CB 0.655 63.855 63.200 -0.000 0.000 0.976 81 S HN 0.770 9.080 8.310 -0.000 0.000 0.471 82 A N 4.777 127.597 122.820 -0.000 0.000 2.745 82 A HA 0.656 4.976 4.320 -0.000 0.000 0.301 82 A C -0.181 177.403 177.584 -0.000 0.000 1.188 82 A CA -0.568 51.469 52.037 -0.000 0.000 0.746 82 A CB 0.786 19.786 19.000 -0.000 0.000 1.207 82 A HN 0.679 8.829 8.150 -0.000 0.000 0.432 83 T N 0.000 114.554 114.554 -0.000 0.000 3.816 83 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 83 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 83 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 83 T HN 0.000 8.240 8.240 -0.000 0.000 0.658