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_G DATA FIRST_RESID 16 DATA SEQUENCE KRHRKVLRD 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 0.000 176.613 176.600 0.021 0.000 0.988 16 K CA 0.000 56.297 56.287 0.017 0.000 0.838 16 K CB 0.000 32.514 32.500 0.023 0.000 1.064 17 R N 1.429 121.930 120.500 0.002 0.000 2.428 17 R HA 0.586 4.926 4.340 0.000 0.000 0.294 17 R C 0.290 176.589 176.300 -0.001 0.000 1.000 17 R CA -0.678 55.401 56.100 -0.035 0.000 0.960 17 R CB 0.907 31.163 30.300 -0.074 0.000 1.076 17 R HN 0.980 nan 8.270 nan 0.000 0.475 18 H N 0.246 119.316 119.070 -0.000 0.000 2.530 18 H HA 0.527 5.083 4.556 -0.000 0.000 0.342 18 H C -0.199 175.129 175.328 -0.000 0.000 1.312 18 H CA -1.041 55.007 56.048 -0.000 0.000 1.376 18 H CB 0.874 30.636 29.762 -0.000 0.000 1.692 18 H HN 0.583 nan 8.280 nan 0.000 0.622 19 R N -0.332 120.246 120.500 0.129 0.000 2.950 19 R HA 0.573 4.913 4.340 0.000 0.000 0.253 19 R C -1.193 175.230 176.300 0.206 0.000 1.168 19 R CA -1.346 54.788 56.100 0.057 0.000 1.014 19 R CB 1.422 31.737 30.300 0.025 0.000 1.228 19 R HN 0.590 nan 8.270 nan 0.000 0.487 20 K N 0.545 121.005 120.400 0.101 0.000 2.221 20 K HA 0.554 4.874 4.320 0.000 0.000 0.258 20 K C -1.519 175.111 176.600 0.049 0.000 0.944 20 K CA -0.952 55.389 56.287 0.090 0.000 0.823 20 K CB 2.453 34.997 32.500 0.073 0.000 1.113 20 K HN 0.334 nan 8.250 nan 0.000 0.431 21 V N 4.037 123.975 119.914 0.040 0.000 2.851 21 V HA 0.387 4.507 4.120 0.000 0.000 0.307 21 V C -1.992 174.113 176.094 0.018 0.000 1.129 21 V CA -0.991 61.324 62.300 0.025 0.000 0.932 21 V CB 1.932 33.770 31.823 0.025 0.000 1.024 21 V HN 0.627 nan 8.190 nan 0.000 0.426 22 L N 6.405 127.636 121.223 0.014 0.000 2.265 22 L HA 0.672 5.012 4.340 0.000 0.000 0.289 22 L C 0.032 176.907 176.870 0.008 0.000 1.033 22 L CA 0.053 54.899 54.840 0.010 0.000 0.814 22 L CB 1.192 43.256 42.059 0.008 0.000 1.203 22 L HN 0.831 nan 8.230 nan 0.000 0.423 23 R N 3.499 124.003 120.500 0.007 0.000 2.410 23 R HA 0.519 4.859 4.340 0.000 0.000 0.288 23 R C -0.731 175.572 176.300 0.005 0.000 1.051 23 R CA 0.085 56.189 56.100 0.006 0.000 1.021 23 R CB 0.429 30.732 30.300 0.006 0.000 1.032 23 R HN 0.874 nan 8.270 nan 0.000 0.481 24 D N 0.000 120.402 120.400 0.004 0.000 6.856 24 D HA 0.000 4.640 4.640 0.000 0.000 0.175 24 D CA 0.000 54.002 54.000 0.003 0.000 0.868 24 D CB 0.000 40.802 40.800 0.003 0.000 0.688 24 D HN 0.000 nan 8.370 nan 0.000 0.683