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 1ejl_1_B DATA FIRST_RESID 126 DATA SEQUENCE PKKKRKV 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 126 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 126 P C 0.000 177.300 177.300 -0.000 0.000 1.155 126 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 126 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 127 K N 0.248 120.648 120.400 -0.000 0.000 2.329 127 K HA 0.287 4.607 4.320 -0.000 0.000 0.198 127 K C 0.015 176.615 176.600 -0.000 0.000 1.085 127 K CA 0.663 56.950 56.287 -0.000 0.000 0.961 127 K CB 0.703 33.203 32.500 -0.000 0.000 0.971 127 K HN -0.011 8.239 8.250 -0.000 0.000 0.502 128 K N 0.441 120.841 120.400 -0.000 0.000 2.523 128 K HA 0.332 4.652 4.320 -0.000 0.000 0.257 128 K C -1.569 175.031 176.600 -0.000 0.000 0.932 128 K CA -0.689 55.598 56.287 -0.000 0.000 0.812 128 K CB 2.531 35.032 32.500 -0.000 0.000 1.326 128 K HN -0.197 8.053 8.250 -0.000 0.000 0.433 129 K N 1.890 122.290 120.400 -0.000 0.000 2.397 129 K HA 0.372 4.692 4.320 -0.000 0.000 0.253 129 K C -1.028 175.572 176.600 -0.000 0.000 0.932 129 K CA -0.860 55.427 56.287 -0.000 0.000 0.795 129 K CB 2.677 35.177 32.500 -0.000 0.000 1.159 129 K HN 0.395 8.645 8.250 -0.000 0.000 0.424 130 R N 2.267 122.767 120.500 -0.000 0.000 2.312 130 R HA 0.155 4.495 4.340 -0.000 0.000 0.311 130 R C -0.633 175.667 176.300 -0.000 0.000 1.004 130 R CA -0.581 55.519 56.100 -0.000 0.000 0.902 130 R CB 0.909 31.209 30.300 -0.000 0.000 1.073 130 R HN 0.411 8.681 8.270 -0.000 0.000 0.457 131 K N 4.755 125.155 120.400 -0.000 0.000 2.220 131 K HA 0.129 4.449 4.320 -0.000 0.000 0.283 131 K C -0.597 176.003 176.600 -0.000 0.000 1.098 131 K CA -0.412 55.875 56.287 -0.000 0.000 0.928 131 K CB 0.493 32.993 32.500 -0.000 0.000 1.214 131 K HN 0.380 8.630 8.250 -0.000 0.000 0.442 132 V N 0.000 119.914 119.914 -0.000 0.000 2.409 132 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 132 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 132 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 132 V HN 0.000 8.190 8.190 -0.000 0.000 0.556