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 3bin_1_B DATA FIRST_RESID 5 DATA SEQUENCE GTYFTHE 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 5 G C 0.000 174.899 174.900 -0.002 0.000 0.946 5 G CA 0.000 45.105 45.100 0.008 0.000 0.502 6 T N 1.288 115.850 114.554 0.014 0.000 2.952 6 T HA 0.604 4.954 4.350 0.000 0.000 0.305 6 T C -1.787 172.927 174.700 0.022 0.000 1.064 6 T CA -0.442 61.634 62.100 -0.040 0.000 1.008 6 T CB 1.750 70.582 68.868 -0.061 0.000 1.078 6 T HN 0.653 nan 8.240 nan 0.000 0.459 7 Y N 2.858 123.011 120.300 -0.244 0.000 2.386 7 Y HA 0.659 5.209 4.550 0.000 0.000 0.334 7 Y C -1.889 173.786 175.900 -0.375 0.000 1.002 7 Y CA -1.310 56.684 58.100 -0.176 0.000 1.068 7 Y CB 0.890 39.291 38.460 -0.097 0.000 1.203 7 Y HN 0.594 nan 8.280 nan 0.000 0.443 8 F N 4.144 123.666 119.950 -0.713 0.000 2.411 8 F HA 0.235 4.762 4.527 0.000 0.000 0.350 8 F C 1.536 176.576 175.800 -1.267 0.000 1.114 8 F CA 0.024 57.503 58.000 -0.867 0.000 1.135 8 F CB 1.935 40.423 39.000 -0.854 0.000 1.120 8 F HN 0.665 nan 8.300 nan 0.000 0.495 9 T N -1.487 112.679 114.554 -0.645 0.000 2.978 9 T HA -0.027 4.323 4.350 0.000 0.000 0.262 9 T C 0.389 174.965 174.700 -0.207 0.000 1.063 9 T CA 0.920 62.803 62.100 -0.363 0.000 1.140 9 T CB -0.698 68.124 68.868 -0.076 0.000 0.886 9 T HN 0.770 nan 8.240 nan 0.000 0.470 10 H N 0.651 119.718 119.070 -0.005 0.000 2.819 10 H HA -0.045 4.511 4.556 0.000 0.000 0.315 10 H C 0.039 175.371 175.328 0.007 0.000 1.242 10 H CA 0.427 56.475 56.048 0.000 0.000 1.157 10 H CB -1.844 27.901 29.762 -0.028 0.000 1.451 10 H HN 0.460 nan 8.280 nan 0.000 0.430 11 E N 0.000 120.239 120.200 0.066 0.000 2.725 11 E HA 0.000 4.350 4.350 0.000 0.000 0.291 11 E CA 0.000 56.431 56.400 0.051 0.000 0.976 11 E CB 0.000 29.719 29.700 0.031 0.000 0.812 11 E HN 0.000 nan 8.360 nan 0.000 0.440