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 1kbg_1_P DATA FIRST_RESID 1 DATA SEQUENCE RGYVYXGL 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.318 176.300 0.029 0.000 0.893 1 R CA 0.000 56.112 56.100 0.020 0.000 0.921 1 R CB 0.000 30.309 30.300 0.014 0.000 0.687 2 G N 1.819 110.639 108.800 0.033 0.000 2.539 2 G HA2 0.246 4.206 3.960 -0.000 0.000 0.258 2 G HA3 0.246 4.206 3.960 -0.000 0.000 0.258 2 G C -1.257 173.659 174.900 0.026 0.000 1.202 2 G CA -0.115 45.012 45.100 0.046 0.000 0.851 2 G HN 0.472 nan 8.290 nan 0.000 0.556 3 Y N 0.509 120.681 120.300 -0.214 0.000 2.300 3 Y HA 0.445 4.995 4.550 -0.000 0.000 0.328 3 Y C 0.060 175.652 175.900 -0.512 0.000 1.270 3 Y CA -0.870 57.004 58.100 -0.377 0.000 1.352 3 Y CB 1.486 39.630 38.460 -0.526 0.000 1.286 3 Y HN 0.271 nan 8.280 nan 0.000 0.536 4 V N 6.782 126.051 119.914 -1.076 0.000 2.311 4 V HA 0.176 4.296 4.120 -0.000 0.000 0.275 4 V C -0.669 174.752 176.094 -1.122 0.000 1.022 4 V CA -0.740 61.078 62.300 -0.802 0.000 0.830 4 V CB -0.608 30.930 31.823 -0.474 0.000 1.012 4 V HN 0.657 nan 8.190 nan 0.000 0.452 8 L N 0.000 121.240 121.223 0.028 0.000 2.949 8 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 8 L CA 0.000 54.854 54.840 0.024 0.000 0.813 8 L CB 0.000 42.067 42.059 0.014 0.000 0.961 8 L HN 0.000 nan 8.230 nan 0.000 0.502