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_F 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 0.000 176.610 176.600 0.017 0.000 0.988 16 K CA 0.000 56.295 56.287 0.013 0.000 0.838 16 K CB 0.000 nan 32.500 nan 0.000 1.064 17 R N 0.711 121.211 120.500 -0.001 0.000 2.532 17 R HA 0.623 4.968 4.340 0.010 0.000 0.272 17 R C 0.043 176.350 176.300 0.011 0.000 1.032 17 R CA -0.394 55.685 56.100 -0.035 0.000 1.089 17 R CB 0.941 31.193 30.300 -0.080 0.000 1.098 17 R HN 0.968 nan 8.270 nan 0.000 0.526 18 H N -0.954 118.116 119.070 -0.000 0.000 2.630 18 H HA 0.578 5.134 4.556 -0.000 0.000 0.343 18 H C -0.469 174.859 175.328 -0.000 0.000 1.232 18 H CA -1.020 55.028 56.048 -0.000 0.000 1.294 18 H CB 1.123 30.885 29.762 -0.000 0.000 1.746 18 H HN 0.311 nan 8.280 nan 0.000 0.593 19 R N -0.177 120.400 120.500 0.127 0.000 2.923 19 R HA 0.480 4.825 4.340 0.010 0.000 0.252 19 R C -0.834 175.591 176.300 0.207 0.000 1.130 19 R CA -1.248 54.891 56.100 0.066 0.000 1.043 19 R CB 1.596 31.918 30.300 0.036 0.000 1.205 19 R HN 0.598 nan 8.270 nan 0.000 0.495 20 K N 0.833 121.296 120.400 0.105 0.000 2.323 20 K HA 0.491 4.816 4.320 0.010 0.000 0.259 20 K C -1.320 175.310 176.600 0.049 0.000 0.947 20 K CA -0.611 55.731 56.287 0.092 0.000 0.819 20 K CB 2.224 34.771 32.500 0.078 0.000 1.109 20 K HN 0.138 nan 8.250 nan 0.000 0.429 21 V N 4.047 123.986 119.914 0.041 0.000 2.623 21 V HA 0.352 4.477 4.120 0.010 0.000 0.304 21 V C -1.174 174.932 176.094 0.019 0.000 1.054 21 V CA -0.953 61.363 62.300 0.026 0.000 0.882 21 V CB 1.719 33.557 31.823 0.025 0.000 1.002 21 V HN 0.574 nan 8.190 nan 0.000 0.424 22 L N 5.990 127.221 121.223 0.014 0.000 2.329 22 L HA 0.924 5.270 4.340 0.010 0.000 0.279 22 L C -0.157 176.718 176.870 0.008 0.000 1.014 22 L CA -0.059 54.787 54.840 0.010 0.000 0.814 22 L CB 1.546 43.610 42.059 0.009 0.000 1.257 22 L HN 0.867 nan 8.230 nan 0.000 0.424 23 R N 1.503 122.007 120.500 0.007 0.000 2.912 23 R HA 0.681 5.027 4.340 0.010 0.000 0.262 23 R C -0.709 175.593 176.300 0.004 0.000 1.057 23 R CA -0.884 55.219 56.100 0.005 0.000 0.981 23 R CB -0.040 30.263 30.300 0.005 0.000 1.201 23 R HN 0.385 nan 8.270 nan 0.000 0.484 24 D N 0.000 120.402 120.400 0.004 0.000 6.856 24 D HA 0.000 4.646 4.640 0.010 0.000 0.175 24 D CA 0.000 54.002 54.000 0.003 0.000 0.868 24 D CB 0.000 40.801 40.800 0.002 0.000 0.688 24 D HN 0.000 nan 8.370 nan 0.000 0.683