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 1zgl_1_I DATA FIRST_RESID 2 DATA SEQUENCE HFFKNIVTPR TPG 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 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.520 175.328 0.320 0.000 0.993 2 H CA 0.000 56.116 56.048 0.114 0.000 1.023 2 H CB 0.000 29.911 29.762 0.248 0.000 1.292 3 F N -0.696 119.261 119.950 0.010 0.000 2.172 3 F HA -0.098 4.429 4.527 -0.000 0.000 0.517 3 F C -0.899 174.899 175.800 -0.003 0.000 1.283 3 F CA -0.899 57.120 58.000 0.031 0.000 1.659 3 F CB -1.813 37.219 39.000 0.053 0.000 2.647 3 F HN 0.424 nan 8.300 nan 0.000 0.726 4 F N 3.378 123.400 119.950 0.122 0.000 2.450 4 F HA 0.347 4.874 4.527 0.000 0.000 0.339 4 F C 1.374 177.222 175.800 0.080 0.000 1.146 4 F CA 0.065 58.111 58.000 0.077 0.000 1.267 4 F CB 0.563 39.578 39.000 0.026 0.000 1.178 4 F HN 0.226 nan 8.300 nan 0.000 0.585 5 K N 0.898 121.455 120.400 0.260 0.000 2.761 5 K HA 0.369 4.689 4.320 -0.000 0.000 0.286 5 K C -0.733 175.946 176.600 0.130 0.000 1.019 5 K CA -0.823 55.566 56.287 0.170 0.000 1.070 5 K CB 0.768 33.340 32.500 0.120 0.000 1.387 5 K HN 0.679 nan 8.250 nan 0.000 0.509 6 N N -0.184 118.567 118.700 0.085 0.000 2.636 6 N HA 0.229 4.969 4.740 -0.000 0.000 0.261 6 N C -1.437 174.097 175.510 0.040 0.000 1.195 6 N CA -0.586 52.495 53.050 0.052 0.000 0.902 6 N CB 0.933 39.446 38.487 0.042 0.000 1.627 6 N HN 0.440 nan 8.380 nan 0.000 0.491 7 I N 0.603 121.188 120.570 0.026 0.000 3.023 7 I HA 0.649 4.819 4.170 -0.000 0.000 0.312 7 I C 0.427 176.552 176.117 0.013 0.000 1.056 7 I CA -0.753 60.560 61.300 0.021 0.000 1.033 7 I CB 0.885 38.895 38.000 0.018 0.000 1.233 7 I HN 0.577 nan 8.210 nan 0.000 0.462 8 V N -2.019 117.902 119.914 0.012 0.000 3.151 8 V HA 0.218 4.338 4.120 -0.000 0.000 0.235 8 V C 0.767 176.865 176.094 0.006 0.000 1.501 8 V CA 0.687 62.992 62.300 0.007 0.000 1.211 8 V CB -0.369 31.459 31.823 0.009 0.000 1.049 8 V HN 1.221 nan 8.190 nan 0.000 0.455 9 T N 3.683 118.241 114.554 0.007 0.000 2.039 9 T HA -0.087 4.263 4.350 -0.000 0.000 0.569 9 T C -0.767 173.936 174.700 0.004 0.000 0.886 9 T CA 0.413 62.517 62.100 0.006 0.000 3.026 9 T CB -1.214 67.657 68.868 0.005 0.000 1.790 9 T HN 0.936 nan 8.240 nan 0.000 0.418 10 P HA 0.096 nan 4.420 nan 0.000 0.276 10 P C -0.026 177.276 177.300 0.003 0.000 1.264 10 P CA -0.310 62.793 63.100 0.004 0.000 0.815 10 P CB 0.436 32.139 31.700 0.004 0.000 1.121 11 R N -0.105 120.396 120.500 0.002 0.000 2.407 11 R HA 0.230 4.570 4.340 -0.000 0.000 0.303 11 R C -0.742 175.559 176.300 0.002 0.000 0.981 11 R CA -0.296 55.805 56.100 0.001 0.000 0.905 11 R CB 0.338 30.639 30.300 0.001 0.000 1.099 11 R HN 0.384 nan 8.270 nan 0.000 0.459 12 T N 6.955 121.510 114.554 0.001 0.000 2.871 12 T HA 0.116 4.466 4.350 -0.000 0.000 0.296 12 T C -1.662 173.039 174.700 0.001 0.000 0.998 12 T CA -0.342 61.759 62.100 0.001 0.000 1.162 12 T CB 0.397 69.265 68.868 0.001 0.000 0.947 12 T HN 0.537 nan 8.240 nan 0.000 0.536 13 P HA 0.716 nan 4.420 nan 0.000 0.317 13 P C 0.321 177.622 177.300 0.001 0.000 1.301 13 P CA -0.377 62.724 63.100 0.001 0.000 0.799 13 P CB 0.946 32.647 31.700 0.002 0.000 1.344 14 G N 0.000 108.801 108.800 0.001 0.000 0.000 14 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 14 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 14 G CA 0.000 45.101 45.100 0.001 0.000 0.000 14 G HN 0.000 nan 8.290 nan 0.000 0.000