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_F 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 0.816 109.616 108.800 -0.000 0.000 2.588 21 G HA2 0.398 4.358 3.960 -0.000 0.000 0.278 21 G HA3 0.398 4.358 3.960 -0.000 0.000 0.278 21 G C -0.311 174.589 174.900 -0.000 0.000 1.307 21 G CA -0.150 44.950 45.100 -0.000 0.000 1.016 21 G HN 0.002 8.292 8.290 -0.000 0.000 0.503 22 S N -1.835 113.865 115.700 -0.000 0.000 2.621 22 S HA 0.498 4.968 4.470 -0.000 0.000 0.302 22 S C 0.072 174.672 174.600 -0.000 0.000 1.093 22 S CA -0.537 57.663 58.200 -0.000 0.000 1.017 22 S CB 1.815 65.015 63.200 -0.000 0.000 1.077 22 S HN 0.462 8.772 8.310 -0.000 0.000 0.517 23 V N 2.369 122.283 119.914 -0.000 0.000 2.637 23 V HA 0.312 4.432 4.120 -0.000 0.000 0.296 23 V C -0.187 175.907 176.094 -0.000 0.000 1.046 23 V CA -0.207 62.093 62.300 -0.000 0.000 1.066 23 V CB 0.943 32.766 31.823 -0.000 0.000 0.968 23 V HN 0.597 8.787 8.190 -0.000 0.000 0.483 24 V N 5.663 125.577 119.914 -0.000 0.000 2.588 24 V HA 0.440 4.560 4.120 -0.000 0.000 0.304 24 V C -0.102 175.992 176.094 -0.000 0.000 1.042 24 V CA -0.590 61.710 62.300 -0.000 0.000 0.877 24 V CB 1.994 33.817 31.823 -0.000 0.000 0.996 24 V HN 0.676 8.866 8.190 -0.000 0.000 0.425 25 I N 5.019 125.589 120.570 -0.000 0.000 2.436 25 I HA 0.084 4.254 4.170 -0.000 0.000 0.289 25 I C 1.095 177.212 176.117 -0.000 0.000 1.083 25 I CA 0.195 61.495 61.300 -0.000 0.000 1.372 25 I CB 1.306 39.306 38.000 -0.000 0.000 1.408 25 I HN 0.648 8.858 8.210 -0.000 0.000 0.516 26 V N 2.975 122.889 119.914 -0.000 0.000 3.660 26 V HA 0.626 4.746 4.120 -0.000 0.000 0.276 26 V C 0.711 176.805 176.094 -0.000 0.000 1.317 26 V CA 0.617 62.917 62.300 -0.000 0.000 1.097 26 V CB -0.325 31.498 31.823 -0.000 0.000 0.863 26 V HN 0.851 9.041 8.190 -0.000 0.000 0.438 27 G N 0.423 109.223 108.800 -0.000 0.000 2.341 27 G HA2 0.579 4.539 3.960 -0.000 0.000 0.299 27 G HA3 0.579 4.539 3.960 -0.000 0.000 0.299 27 G C -1.497 173.403 174.900 -0.000 0.000 1.274 27 G CA -0.381 44.719 45.100 -0.000 0.000 0.853 27 G HN 0.610 8.900 8.290 -0.000 0.000 0.493 28 R N -0.845 119.655 120.500 -0.000 0.000 2.692 28 R HA 0.614 4.954 4.340 -0.000 0.000 0.269 28 R C -2.188 174.111 176.300 -0.000 0.000 1.030 28 R CA -0.821 55.279 56.100 -0.000 0.000 0.882 28 R CB 1.005 31.305 30.300 -0.000 0.000 1.250 28 R HN 0.584 8.854 8.270 -0.000 0.000 0.465 29 I N 2.386 122.956 120.570 -0.000 0.000 2.411 29 I HA 0.286 4.456 4.170 -0.000 0.000 0.284 29 I C -0.417 175.700 176.117 -0.000 0.000 1.012 29 I CA -1.058 60.242 61.300 -0.000 0.000 1.119 29 I CB 2.148 40.148 38.000 -0.000 0.000 1.261 29 I HN 0.251 8.461 8.210 -0.000 0.000 0.448 30 V N 7.305 127.219 119.914 -0.000 0.000 2.383 30 V HA 0.407 4.527 4.120 -0.000 0.000 0.275 30 V C 0.408 176.502 176.094 -0.000 0.000 1.036 30 V CA -0.381 61.919 62.300 -0.000 0.000 0.889 30 V CB 1.183 33.006 31.823 -0.000 0.000 0.985 30 V HN 0.503 8.693 8.190 -0.000 0.000 0.459 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