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 2xcf_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 -1.018 114.682 115.700 -0.000 0.000 2.601 22 S HA 0.493 4.963 4.470 -0.000 0.000 0.271 22 S C 0.751 175.351 174.600 -0.000 0.000 1.305 22 S CA -0.452 57.748 58.200 -0.000 0.000 1.022 22 S CB 1.361 64.561 63.200 -0.000 0.000 0.940 22 S HN 0.671 8.981 8.310 -0.000 0.000 0.525 23 V N 3.676 123.590 119.914 -0.000 0.000 2.529 23 V HA 0.160 4.280 4.120 -0.000 0.000 0.292 23 V C 0.073 176.167 176.094 -0.000 0.000 1.028 23 V CA -0.025 62.275 62.300 -0.000 0.000 1.074 23 V CB 0.735 32.558 31.823 -0.000 0.000 0.958 23 V HN 0.585 8.775 8.190 -0.000 0.000 0.481 24 V N 6.563 126.477 119.914 -0.000 0.000 2.581 24 V HA 0.460 4.580 4.120 -0.000 0.000 0.303 24 V C 0.028 176.122 176.094 -0.000 0.000 1.041 24 V CA -0.662 61.638 62.300 -0.000 0.000 0.907 24 V CB 2.048 33.871 31.823 -0.000 0.000 0.994 24 V HN 0.646 8.836 8.190 -0.000 0.000 0.442 25 I N 4.355 124.925 120.570 -0.000 0.000 2.337 25 I HA 0.156 4.326 4.170 -0.000 0.000 0.291 25 I C 0.926 177.043 176.117 -0.000 0.000 1.046 25 I CA 0.008 61.308 61.300 -0.000 0.000 1.324 25 I CB 1.539 39.539 38.000 -0.000 0.000 1.409 25 I HN 0.619 8.829 8.210 -0.000 0.000 0.494 26 V N 2.825 122.739 119.914 -0.000 0.000 3.660 26 V HA 0.646 4.766 4.120 -0.000 0.000 0.276 26 V C 0.633 176.727 176.094 -0.000 0.000 1.317 26 V CA 0.443 62.743 62.300 -0.000 0.000 1.097 26 V CB -0.292 31.531 31.823 -0.000 0.000 0.863 26 V HN 0.840 9.030 8.190 -0.000 0.000 0.438 27 G N -0.048 108.752 108.800 -0.000 0.000 2.349 27 G HA2 0.612 4.572 3.960 -0.000 0.000 0.294 27 G HA3 0.612 4.572 3.960 -0.000 0.000 0.294 27 G C -1.634 173.266 174.900 -0.000 0.000 1.380 27 G CA -1.109 43.991 45.100 -0.000 0.000 0.811 27 G HN 0.262 8.552 8.290 -0.000 0.000 0.519 28 R N -1.085 119.415 120.500 -0.000 0.000 2.740 28 R HA 0.664 5.004 4.340 -0.000 0.000 0.273 28 R C -1.259 175.041 176.300 -0.000 0.000 0.998 28 R CA -0.830 55.270 56.100 -0.000 0.000 0.900 28 R CB 2.606 32.906 30.300 -0.000 0.000 1.223 28 R HN 0.413 8.683 8.270 -0.000 0.000 0.466 29 I N 1.753 122.323 120.570 -0.000 0.000 2.466 29 I HA 0.266 4.436 4.170 -0.000 0.000 0.289 29 I C -0.668 175.449 176.117 -0.000 0.000 1.026 29 I CA -1.017 60.283 61.300 -0.000 0.000 1.078 29 I CB 2.300 40.300 38.000 -0.000 0.000 1.249 29 I HN 0.228 8.438 8.210 -0.000 0.000 0.429 30 V N 7.518 127.432 119.914 -0.000 0.000 2.383 30 V HA 0.296 4.416 4.120 -0.000 0.000 0.275 30 V C 0.815 176.909 176.094 -0.000 0.000 1.036 30 V CA -0.131 62.169 62.300 -0.000 0.000 0.889 30 V CB 1.425 33.248 31.823 -0.000 0.000 0.985 30 V HN 0.736 8.926 8.190 -0.000 0.000 0.459 31 L N 4.797 126.020 121.223 -0.000 0.000 2.275 31 L HA -0.035 4.305 4.340 -0.000 0.000 0.215 31 L C 2.319 179.189 176.870 -0.000 0.000 1.119 31 L CA 1.570 56.410 54.840 -0.000 0.000 0.790 31 L CB -0.224 41.835 42.059 -0.000 0.000 0.919 31 L HN 0.914 9.144 8.230 -0.000 0.000 0.443 32 S N -1.232 114.468 115.700 -0.000 0.000 2.548 32 S HA 0.140 4.610 4.470 -0.000 0.000 0.215 32 S C 1.583 176.183 174.600 -0.000 0.000 0.976 32 S CA 0.376 58.575 58.200 -0.000 0.000 0.908 32 S CB 0.523 63.723 63.200 -0.000 0.000 0.781 32 S HN 0.488 8.798 8.310 -0.000 0.000 0.519 33 G N 1.643 110.443 108.800 -0.000 0.000 2.162 33 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.260 33 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.260 33 G C -0.012 174.888 174.900 -0.000 0.000 0.976 33 G CA 0.341 45.441 45.100 -0.000 0.000 0.655 33 G HN 0.731 9.021 8.290 -0.000 0.000 0.533 34 K N 1.633 122.033 120.400 -0.000 0.000 2.466 34 K HA 0.271 4.591 4.320 -0.000 0.000 0.278 34 K C -1.139 175.461 176.600 -0.000 0.000 1.048 34 K CA -0.442 55.845 56.287 -0.000 0.000 1.088 34 K CB 0.472 32.972 32.500 -0.000 0.000 0.884 34 K HN 0.280 8.530 8.250 -0.000 0.000 0.478 35 P HA 0.264 4.684 4.420 -0.000 0.000 0.280 35 P C -1.177 176.123 177.300 -0.000 0.000 1.272 35 P CA -0.721 62.379 63.100 -0.000 0.000 0.819 35 P CB 1.327 33.027 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