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 2a4r_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 -1.574 114.126 115.700 -0.000 0.000 2.546 22 S HA 0.610 5.080 4.470 -0.000 0.000 0.274 22 S C -0.530 174.070 174.600 -0.000 0.000 1.121 22 S CA -0.445 57.755 58.200 -0.000 0.000 0.887 22 S CB 1.778 64.978 63.200 -0.000 0.000 1.094 22 S HN 1.006 9.316 8.310 -0.000 0.000 0.474 23 V N 4.571 124.485 119.914 -0.000 0.000 2.470 23 V HA 0.371 4.491 4.120 -0.000 0.000 0.276 23 V C 0.291 176.385 176.094 -0.000 0.000 1.040 23 V CA -0.294 62.006 62.300 -0.000 0.000 1.008 23 V CB 0.637 32.460 31.823 -0.000 0.000 0.990 23 V HN 0.666 8.856 8.190 -0.000 0.000 0.477 24 V N 3.932 123.846 119.914 -0.000 0.000 2.581 24 V HA 0.658 4.778 4.120 -0.000 0.000 0.303 24 V C -0.318 175.776 176.094 -0.000 0.000 1.041 24 V CA -0.942 61.358 62.300 -0.000 0.000 0.907 24 V CB 1.783 33.606 31.823 -0.000 0.000 0.994 24 V HN 0.613 8.803 8.190 -0.000 0.000 0.442 25 I N 4.309 124.879 120.570 -0.000 0.000 2.352 25 I HA 0.255 4.425 4.170 -0.000 0.000 0.290 25 I C 1.059 177.176 176.117 -0.000 0.000 1.036 25 I CA -0.126 61.174 61.300 -0.000 0.000 1.336 25 I CB 1.777 39.777 38.000 -0.000 0.000 1.407 25 I HN 0.754 8.964 8.210 -0.000 0.000 0.497 26 V N 2.731 122.645 119.914 -0.000 0.000 3.578 26 V HA 0.667 4.787 4.120 -0.000 0.000 0.290 26 V C 0.590 176.684 176.094 -0.000 0.000 1.376 26 V CA 0.392 62.692 62.300 -0.000 0.000 1.083 26 V CB -0.333 31.490 31.823 -0.000 0.000 0.911 26 V HN 0.843 9.033 8.190 -0.000 0.000 0.433 27 G N 0.058 108.858 108.800 -0.000 0.000 2.356 27 G HA2 0.668 4.628 3.960 -0.000 0.000 0.294 27 G HA3 0.668 4.628 3.960 -0.000 0.000 0.294 27 G C -1.664 173.236 174.900 -0.000 0.000 1.423 27 G CA -1.147 43.953 45.100 -0.000 0.000 0.806 27 G HN 0.300 8.590 8.290 -0.000 0.000 0.527 28 R N -1.166 119.334 120.500 -0.000 0.000 2.740 28 R HA 0.741 5.081 4.340 -0.000 0.000 0.273 28 R C -0.968 175.332 176.300 -0.000 0.000 0.998 28 R CA -0.704 55.396 56.100 -0.000 0.000 0.900 28 R CB 2.582 32.882 30.300 -0.000 0.000 1.223 28 R HN 0.437 8.707 8.270 -0.000 0.000 0.466 29 I N 1.499 122.069 120.570 -0.000 0.000 2.466 29 I HA 0.333 4.503 4.170 -0.000 0.000 0.289 29 I C -0.908 175.209 176.117 -0.000 0.000 1.026 29 I CA -1.131 60.169 61.300 -0.000 0.000 1.078 29 I CB 2.277 40.277 38.000 -0.000 0.000 1.249 29 I HN 0.249 8.459 8.210 -0.000 0.000 0.429 30 V N 7.515 127.429 119.914 -0.000 0.000 2.350 30 V HA 0.288 4.408 4.120 -0.000 0.000 0.276 30 V C 0.831 176.925 176.094 -0.000 0.000 1.028 30 V CA -0.197 62.103 62.300 -0.000 0.000 0.860 30 V CB 1.374 33.197 31.823 -0.000 0.000 0.990 30 V HN 0.725 8.915 8.190 -0.000 0.000 0.453 31 L N 4.735 125.958 121.223 -0.000 0.000 2.191 31 L HA -0.070 4.270 4.340 -0.000 0.000 0.212 31 L C 2.322 179.192 176.870 -0.000 0.000 1.103 31 L CA 1.710 56.550 54.840 -0.000 0.000 0.769 31 L CB -0.351 41.708 42.059 -0.000 0.000 0.908 31 L HN 0.894 9.124 8.230 -0.000 0.000 0.438 32 S N -1.065 114.635 115.700 -0.000 0.000 2.558 32 S HA 0.158 4.628 4.470 -0.000 0.000 0.217 32 S C 1.569 176.169 174.600 -0.000 0.000 0.975 32 S CA 0.317 58.517 58.200 -0.000 0.000 0.912 32 S CB 0.406 63.606 63.200 -0.000 0.000 0.776 32 S HN 0.506 8.816 8.310 -0.000 0.000 0.526 33 G N 1.740 110.540 108.800 -0.000 0.000 2.143 33 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.248 33 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.248 33 G C -0.057 174.843 174.900 -0.000 0.000 0.991 33 G CA 0.294 45.394 45.100 -0.000 0.000 0.689 33 G HN 0.731 9.021 8.290 -0.000 0.000 0.522 34 K N 0.702 121.102 120.400 -0.000 0.000 2.453 34 K HA 0.292 4.612 4.320 -0.000 0.000 0.280 34 K C -0.461 176.139 176.600 -0.000 0.000 1.045 34 K CA -0.436 55.851 56.287 -0.000 0.000 1.059 34 K CB 0.649 33.149 32.500 -0.000 0.000 0.901 34 K HN 0.153 8.403 8.250 -0.000 0.000 0.475 35 P HA 0.058 4.478 4.420 -0.000 0.000 0.214 35 P C -0.454 176.846 177.300 -0.000 0.000 1.163 35 P CA 0.471 63.571 63.100 -0.000 0.000 0.881 35 P CB 0.061 31.761 31.700 -0.000 0.000 0.775 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