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 1zkk_1_E DATA FIRST_RESID 16 DATA SEQUENCE KRHRKVLR 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 16 K HA 0.000 nan 4.320 nan 0.000 0.191 16 K C 0.000 176.612 176.600 0.020 0.000 0.988 16 K CA 0.000 56.296 56.287 0.016 0.000 0.838 16 K CB 0.000 32.505 32.500 0.008 0.000 1.064 17 R N 1.327 121.828 120.500 0.002 0.000 2.474 17 R HA 0.622 4.968 4.340 0.010 0.000 0.295 17 R C -0.211 176.085 176.300 -0.007 0.000 0.980 17 R CA -0.673 55.404 56.100 -0.038 0.000 0.934 17 R CB 1.156 31.410 30.300 -0.076 0.000 1.101 17 R HN 0.741 nan 8.270 nan 0.000 0.469 18 H N -0.349 118.721 119.070 -0.000 0.000 2.630 18 H HA 0.587 5.143 4.556 -0.000 0.000 0.343 18 H C -0.422 174.906 175.328 -0.000 0.000 1.232 18 H CA -0.979 55.069 56.048 -0.000 0.000 1.294 18 H CB 1.132 30.894 29.762 -0.000 0.000 1.746 18 H HN 0.320 nan 8.280 nan 0.000 0.593 19 R N -0.164 120.421 120.500 0.142 0.000 2.923 19 R HA 0.474 4.820 4.340 0.010 0.000 0.252 19 R C -0.781 175.648 176.300 0.215 0.000 1.130 19 R CA -1.223 54.923 56.100 0.077 0.000 1.043 19 R CB 1.532 31.859 30.300 0.044 0.000 1.205 19 R HN 0.599 nan 8.270 nan 0.000 0.495 20 K N 0.640 121.105 120.400 0.108 0.000 2.244 20 K HA 0.523 4.849 4.320 0.010 0.000 0.260 20 K C -1.312 175.318 176.600 0.050 0.000 0.951 20 K CA -0.629 55.713 56.287 0.091 0.000 0.826 20 K CB 2.224 34.768 32.500 0.074 0.000 1.108 20 K HN 0.113 nan 8.250 nan 0.000 0.433 21 V N 3.755 123.693 119.914 0.040 0.000 2.612 21 V HA 0.184 4.310 4.120 0.010 0.000 0.301 21 V C -1.006 175.099 176.094 0.019 0.000 1.059 21 V CA -0.973 61.343 62.300 0.026 0.000 0.886 21 V CB 1.744 33.582 31.823 0.026 0.000 1.007 21 V HN 0.590 nan 8.190 nan 0.000 0.426 22 L N 6.583 127.814 121.223 0.014 0.000 2.410 22 L HA 0.495 4.841 4.340 0.010 0.000 0.273 22 L C 0.364 177.239 176.870 0.008 0.000 1.152 22 L CA 0.895 55.741 54.840 0.010 0.000 0.855 22 L CB 0.230 42.294 42.059 0.008 0.000 1.129 22 L HN 0.653 nan 8.230 nan 0.000 0.463 23 R N 0.000 120.504 120.500 0.007 0.000 2.786 23 R HA 0.000 4.346 4.340 0.010 0.000 0.208 23 R CA 0.000 56.103 56.100 0.005 0.000 0.921 23 R CB 0.000 30.303 30.300 0.005 0.000 0.687 23 R HN 0.000 nan 8.270 nan 0.000 0.535