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 2xcn_1_D DATA FIRST_RESID 21 DATA SEQUENCE GSVVIVGRIV LSGKPA 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 21 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 21 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 21 G C 0.000 174.900 174.900 -0.000 0.000 0.946 21 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 22 S N -0.538 115.162 115.700 -0.000 0.000 2.557 22 S HA 0.620 5.090 4.470 -0.000 0.000 0.291 22 S C -0.066 174.534 174.600 -0.000 0.000 1.116 22 S CA -0.463 57.737 58.200 -0.000 0.000 0.992 22 S CB 1.567 64.766 63.200 -0.000 0.000 1.028 22 S HN 0.825 9.135 8.310 -0.000 0.000 0.484 23 V N 4.942 124.856 119.914 -0.000 0.000 2.530 23 V HA 0.418 4.538 4.120 -0.000 0.000 0.282 23 V C 0.185 176.279 176.094 -0.000 0.000 1.048 23 V CA -0.217 62.083 62.300 -0.000 0.000 0.997 23 V CB 1.265 33.088 31.823 -0.000 0.000 0.987 23 V HN 0.648 8.838 8.190 -0.000 0.000 0.477 24 V N 6.165 126.079 119.914 -0.000 0.000 2.815 24 V HA 0.527 4.647 4.120 -0.000 0.000 0.314 24 V C -0.223 175.871 176.094 -0.000 0.000 1.064 24 V CA -0.667 61.633 62.300 -0.000 0.000 0.952 24 V CB 2.323 34.146 31.823 -0.000 0.000 1.020 24 V HN 0.689 8.879 8.190 -0.000 0.000 0.439 25 I N 4.503 125.073 120.570 -0.000 0.000 2.321 25 I HA 0.281 4.451 4.170 -0.000 0.000 0.291 25 I C 0.692 176.809 176.117 -0.000 0.000 0.998 25 I CA -0.261 61.039 61.300 -0.000 0.000 1.227 25 I CB 1.698 39.698 38.000 -0.000 0.000 1.368 25 I HN 0.549 8.759 8.210 -0.000 0.000 0.466 26 V N 2.301 122.215 119.914 -0.000 0.000 3.528 26 V HA 0.676 4.796 4.120 -0.000 0.000 0.294 26 V C 0.550 176.644 176.094 -0.000 0.000 1.404 26 V CA 0.223 62.523 62.300 -0.000 0.000 1.065 26 V CB -0.056 31.767 31.823 -0.000 0.000 0.904 26 V HN 0.851 9.041 8.190 -0.000 0.000 0.435 27 G N -0.033 108.767 108.800 -0.000 0.000 2.338 27 G HA2 0.605 4.565 3.960 -0.000 0.000 0.295 27 G HA3 0.605 4.565 3.960 -0.000 0.000 0.295 27 G C -1.585 173.315 174.900 -0.000 0.000 1.461 27 G CA -1.069 44.031 45.100 -0.000 0.000 0.817 27 G HN 0.249 8.539 8.290 -0.000 0.000 0.556 28 R N -1.009 119.491 120.500 -0.000 0.000 2.808 28 R HA 0.747 5.087 4.340 -0.000 0.000 0.272 28 R C -1.087 175.213 176.300 -0.000 0.000 0.995 28 R CA -0.907 55.193 56.100 -0.000 0.000 0.917 28 R CB 2.637 32.937 30.300 -0.000 0.000 1.217 28 R HN 0.402 8.672 8.270 -0.000 0.000 0.471 29 I N 1.578 122.148 120.570 -0.000 0.000 2.478 29 I HA 0.232 4.402 4.170 -0.000 0.000 0.287 29 I C -0.855 175.262 176.117 -0.000 0.000 1.042 29 I CA -0.944 60.356 61.300 -0.000 0.000 1.067 29 I CB 2.312 40.312 38.000 -0.000 0.000 1.233 29 I HN 0.236 8.446 8.210 -0.000 0.000 0.431 30 V N 7.493 127.407 119.914 -0.000 0.000 2.407 30 V HA 0.319 4.439 4.120 -0.000 0.000 0.278 30 V C 0.758 176.852 176.094 -0.000 0.000 1.037 30 V CA -0.113 62.187 62.300 -0.000 0.000 0.900 30 V CB 1.495 33.318 31.823 -0.000 0.000 0.983 30 V HN 0.739 8.928 8.190 -0.000 0.000 0.459 31 L N 4.822 126.045 121.223 -0.000 0.000 2.156 31 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 31 L C 2.527 179.397 176.870 -0.000 0.000 1.095 31 L CA 1.597 56.437 54.840 -0.000 0.000 0.770 31 L CB -0.464 41.595 42.059 -0.000 0.000 0.914 31 L HN 0.904 9.134 8.230 -0.000 0.000 0.439 32 S N -0.304 115.396 115.700 -0.000 0.000 2.481 32 S HA 0.018 4.488 4.470 -0.000 0.000 0.231 32 S C 1.625 176.225 174.600 -0.000 0.000 0.996 32 S CA 0.545 58.745 58.200 -0.000 0.000 0.942 32 S CB -0.057 63.143 63.200 -0.000 0.000 0.768 32 S HN 0.553 8.863 8.310 -0.000 0.000 0.520 33 G N 1.266 110.066 108.800 -0.000 0.000 2.147 33 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.244 33 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.244 33 G C -0.076 174.824 174.900 -0.000 0.000 1.005 33 G CA 0.276 45.376 45.100 -0.000 0.000 0.713 33 G HN 0.790 9.080 8.290 -0.000 0.000 0.515 34 K N 1.064 121.464 120.400 -0.000 0.000 2.484 34 K HA 0.370 4.690 4.320 -0.000 0.000 0.280 34 K C -1.403 175.197 176.600 -0.000 0.000 1.013 34 K CA -0.664 55.623 56.287 -0.000 0.000 1.029 34 K CB 0.480 32.980 32.500 -0.000 0.000 0.902 34 K HN 0.212 8.462 8.250 -0.000 0.000 0.481 35 P HA 0.228 4.648 4.420 -0.000 0.000 0.280 35 P C -0.973 176.327 177.300 -0.000 0.000 1.272 35 P CA -0.734 62.366 63.100 -0.000 0.000 0.819 35 P CB 0.869 32.569 31.700 -0.000 0.000 1.122 36 A N 0.000 122.820 122.820 -0.000 0.000 2.254 36 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 36 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 36 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 36 A HN 0.000 8.150 8.150 -0.000 0.000 0.486