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 3kee_1_H DATA FIRST_RESID 20 DATA SEQUENCE KGSVVIVGRI VL 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 20 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 20 K C 0.000 176.600 176.600 -0.000 0.000 0.988 20 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 20 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 21 G N 1.313 110.113 108.800 -0.000 0.000 2.684 21 G HA2 0.305 4.265 3.960 -0.000 0.000 0.255 21 G HA3 0.305 4.265 3.960 -0.000 0.000 0.255 21 G C -0.248 174.652 174.900 -0.000 0.000 1.219 21 G CA -0.022 45.078 45.100 -0.000 0.000 0.901 21 G HN 0.024 8.314 8.290 -0.000 0.000 0.548 22 S N -1.896 113.804 115.700 -0.000 0.000 2.621 22 S HA 0.519 4.989 4.470 -0.000 0.000 0.302 22 S C -0.022 174.578 174.600 -0.000 0.000 1.093 22 S CA -0.554 57.646 58.200 -0.000 0.000 1.017 22 S CB 1.858 65.058 63.200 -0.000 0.000 1.077 22 S HN 0.470 8.780 8.310 -0.000 0.000 0.517 23 V N 2.341 122.255 119.914 -0.000 0.000 2.546 23 V HA 0.424 4.544 4.120 -0.000 0.000 0.284 23 V C -0.415 175.679 176.094 -0.000 0.000 1.050 23 V CA -0.337 61.963 62.300 -0.000 0.000 0.981 23 V CB 1.123 32.946 31.823 -0.000 0.000 0.990 23 V HN 0.604 8.794 8.190 -0.000 0.000 0.474 24 V N 5.837 125.751 119.914 -0.000 0.000 2.525 24 V HA 0.426 4.546 4.120 -0.000 0.000 0.299 24 V C -0.067 176.027 176.094 -0.000 0.000 1.034 24 V CA -0.572 61.728 62.300 -0.000 0.000 0.863 24 V CB 1.861 33.684 31.823 -0.000 0.000 0.999 24 V HN 0.692 8.882 8.190 -0.000 0.000 0.423 25 I N 5.170 125.740 120.570 -0.000 0.000 2.662 25 I HA 0.054 4.224 4.170 -0.000 0.000 0.285 25 I C 0.994 177.111 176.117 -0.000 0.000 1.161 25 I CA 0.449 61.749 61.300 -0.000 0.000 1.415 25 I CB 0.921 38.921 38.000 -0.000 0.000 1.385 25 I HN 0.640 8.850 8.210 -0.000 0.000 0.552 26 V N 2.573 122.487 119.914 -0.000 0.000 3.330 26 V HA 0.711 4.831 4.120 -0.000 0.000 0.309 26 V C 0.441 176.535 176.094 -0.000 0.000 1.481 26 V CA 0.373 62.673 62.300 -0.000 0.000 1.068 26 V CB -0.071 31.752 31.823 -0.000 0.000 0.935 26 V HN 0.918 9.108 8.190 -0.000 0.000 0.453 27 G N 0.559 109.359 108.800 -0.000 0.000 2.320 27 G HA2 0.581 4.541 3.960 -0.000 0.000 0.296 27 G HA3 0.581 4.541 3.960 -0.000 0.000 0.296 27 G C -1.570 173.330 174.900 -0.000 0.000 1.306 27 G CA -0.357 44.743 45.100 -0.000 0.000 0.836 27 G HN 0.707 8.997 8.290 -0.000 0.000 0.517 28 R N -0.757 119.743 120.500 -0.000 0.000 2.663 28 R HA 0.607 4.947 4.340 -0.000 0.000 0.267 28 R C -2.067 174.233 176.300 -0.000 0.000 1.038 28 R CA -0.863 55.237 56.100 -0.000 0.000 0.886 28 R CB 0.937 31.237 30.300 -0.000 0.000 1.249 28 R HN 0.600 8.870 8.270 -0.000 0.000 0.463 29 I N 2.259 122.829 120.570 -0.000 0.000 2.362 29 I HA 0.316 4.486 4.170 -0.000 0.000 0.289 29 I C -0.250 175.867 176.117 -0.000 0.000 0.994 29 I CA -1.238 60.062 61.300 -0.000 0.000 1.158 29 I CB 2.163 40.163 38.000 -0.000 0.000 1.315 29 I HN 0.267 8.477 8.210 -0.000 0.000 0.451 30 V N 7.436 127.350 119.914 -0.000 0.000 2.439 30 V HA 0.434 4.554 4.120 -0.000 0.000 0.282 30 V C 0.296 176.390 176.094 -0.000 0.000 1.039 30 V CA -0.379 61.921 62.300 -0.000 0.000 0.913 30 V CB 1.445 33.268 31.823 -0.000 0.000 0.983 30 V HN 0.512 8.702 8.190 -0.000 0.000 0.460 31 L N 0.000 121.223 121.223 -0.000 0.000 2.949 31 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 31 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 31 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 31 L HN 0.000 8.230 8.230 -0.000 0.000 0.502