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_P 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 0.147 4.567 4.420 -0.000 0.000 0.282 77 P C -1.034 176.266 177.300 -0.000 0.000 1.274 77 P CA -0.283 62.818 63.100 -0.000 0.000 0.770 77 P CB 0.797 32.497 31.700 -0.000 0.000 0.867 78 Q N 2.710 122.510 119.800 -0.000 0.000 2.283 78 Q HA -0.040 4.300 4.340 -0.000 0.000 0.301 78 Q C 0.226 176.226 176.000 -0.000 0.000 1.063 78 Q CA 0.340 56.143 55.803 -0.000 0.000 0.952 78 Q CB 0.213 28.951 28.738 -0.000 0.000 1.166 78 Q HN 0.314 8.584 8.270 -0.000 0.000 0.381 79 N N 3.544 122.244 118.700 -0.000 0.000 2.469 79 N HA 0.166 4.906 4.740 -0.000 0.000 0.239 79 N C -1.013 174.497 175.510 -0.000 0.000 1.053 79 N CA -0.034 53.016 53.050 -0.000 0.000 0.937 79 N CB 0.449 38.936 38.487 -0.000 0.000 1.163 79 N HN 0.707 9.087 8.380 -0.000 0.000 0.509 80 C N 0.665 119.965 119.300 -0.000 0.000 5.362 80 C HA 0.127 4.587 4.460 -0.000 0.000 0.423 80 C C 0.108 175.098 174.990 -0.000 0.000 0.913 80 C CA -0.087 58.931 59.018 -0.000 0.000 2.429 80 C CB -0.528 27.212 27.740 -0.000 0.000 2.750 80 C HN 0.583 8.813 8.230 -0.000 0.000 0.380 81 S N 1.357 117.057 115.700 -0.000 0.000 2.465 81 S HA 0.741 5.211 4.470 -0.000 0.000 0.279 81 S C 0.194 174.794 174.600 -0.000 0.000 1.201 81 S CA 0.745 58.945 58.200 -0.000 0.000 1.053 81 S CB 1.177 64.377 63.200 -0.000 0.000 0.953 81 S HN 0.764 9.074 8.310 -0.000 0.000 0.488 82 A N 3.082 125.902 122.820 -0.000 0.000 4.834 82 A HA 0.928 5.248 4.320 -0.000 0.000 0.203 82 A C 0.047 177.631 177.584 -0.000 0.000 0.816 82 A CA -0.381 51.656 52.037 -0.000 0.000 0.730 82 A CB -0.061 18.939 19.000 -0.000 0.000 1.852 82 A HN 0.915 9.065 8.150 -0.000 0.000 0.922 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