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 3m5n_1_G DATA FIRST_RESID 1 DATA SEQUENCE SECTTPC 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 4.470 4.470 -0.000 0.000 0.327 1 S C 0.000 174.600 174.600 -0.000 0.000 1.055 1 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 2 E N 2.140 122.340 120.200 -0.000 0.000 2.324 2 E HA 0.288 4.638 4.350 -0.000 0.000 0.271 2 E C 0.177 176.777 176.600 -0.000 0.000 1.028 2 E CA -0.112 56.288 56.400 -0.000 0.000 0.890 2 E CB 0.632 30.332 29.700 -0.000 0.000 1.004 2 E HN 0.583 8.943 8.360 -0.000 0.000 0.431 3 C N 2.731 122.031 119.300 -0.000 0.000 2.397 3 C HA 0.615 5.075 4.460 -0.000 0.000 0.343 3 C C 0.008 174.998 174.990 -0.000 0.000 1.188 3 C CA -0.260 58.758 59.018 -0.000 0.000 1.992 3 C CB 1.070 28.810 27.740 -0.000 0.000 2.358 3 C HN 0.624 8.854 8.230 -0.000 0.000 0.518 4 T N 3.540 118.094 114.554 -0.000 0.000 2.812 4 T HA 0.552 4.902 4.350 -0.000 0.000 0.282 4 T C -0.563 174.137 174.700 -0.000 0.000 0.990 4 T CA -0.016 62.084 62.100 -0.000 0.000 0.960 4 T CB 1.435 70.303 68.868 -0.000 0.000 0.948 4 T HN 0.824 9.064 8.240 -0.000 0.000 0.438 5 T N 5.054 119.608 114.554 -0.000 0.000 2.912 5 T HA 0.433 4.783 4.350 -0.000 0.000 0.326 5 T C -2.337 172.363 174.700 -0.000 0.000 1.080 5 T CA -1.105 60.995 62.100 -0.000 0.000 1.000 5 T CB 0.882 69.750 68.868 -0.000 0.000 1.008 5 T HN 0.298 8.538 8.240 -0.000 0.000 0.473 6 P HA 0.276 4.696 4.420 -0.000 0.000 0.265 6 P C -0.385 176.915 177.300 -0.000 0.000 1.193 6 P CA -0.320 62.780 63.100 -0.000 0.000 0.765 6 P CB 0.338 32.038 31.700 -0.000 0.000 0.823 7 C N 0.000 119.300 119.300 -0.000 0.000 2.653 7 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 7 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 7 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 7 C HN 0.000 8.230 8.230 -0.000 0.000 0.568