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_B DATA FIRST_RESID 20 DATA SEQUENCE KGSVVIVGRI VLSGKPAIIP KK 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 0.590 109.390 108.800 -0.000 0.000 2.606 21 G HA2 0.294 4.254 3.960 -0.000 0.000 0.252 21 G HA3 0.294 4.254 3.960 -0.000 0.000 0.252 21 G C -0.281 174.619 174.900 -0.000 0.000 1.206 21 G CA -0.250 44.850 45.100 -0.000 0.000 0.861 21 G HN 0.313 8.603 8.290 -0.000 0.000 0.561 22 S N -1.469 114.231 115.700 -0.000 0.000 2.603 22 S HA 0.268 4.738 4.470 -0.000 0.000 0.268 22 S C 0.474 175.074 174.600 -0.000 0.000 1.317 22 S CA -0.536 57.664 58.200 -0.000 0.000 1.012 22 S CB 1.453 64.653 63.200 -0.000 0.000 0.926 22 S HN 0.419 8.729 8.310 -0.000 0.000 0.539 23 V N 2.848 122.762 119.914 -0.000 0.000 2.614 23 V HA 0.258 4.378 4.120 -0.000 0.000 0.291 23 V C -0.060 176.034 176.094 -0.000 0.000 1.049 23 V CA -0.124 62.176 62.300 -0.000 0.000 1.038 23 V CB 1.166 32.989 31.823 -0.000 0.000 0.980 23 V HN 0.605 8.795 8.190 -0.000 0.000 0.481 24 V N 6.113 126.027 119.914 -0.000 0.000 2.604 24 V HA 0.460 4.580 4.120 -0.000 0.000 0.305 24 V C -0.044 176.050 176.094 -0.000 0.000 1.043 24 V CA -0.677 61.623 62.300 -0.000 0.000 0.888 24 V CB 2.054 33.877 31.823 -0.000 0.000 0.995 24 V HN 0.642 8.832 8.190 -0.000 0.000 0.429 25 I N 4.592 125.162 120.570 -0.000 0.000 2.436 25 I HA 0.105 4.275 4.170 -0.000 0.000 0.289 25 I C 0.970 177.087 176.117 -0.000 0.000 1.083 25 I CA 0.127 61.427 61.300 -0.000 0.000 1.372 25 I CB 1.312 39.312 38.000 -0.000 0.000 1.408 25 I HN 0.636 8.846 8.210 -0.000 0.000 0.516 26 V N 2.838 122.752 119.914 -0.000 0.000 3.578 26 V HA 0.638 4.758 4.120 -0.000 0.000 0.290 26 V C 0.610 176.704 176.094 -0.000 0.000 1.376 26 V CA 0.412 62.712 62.300 -0.000 0.000 1.083 26 V CB -0.277 31.546 31.823 -0.000 0.000 0.911 26 V HN 0.838 9.028 8.190 -0.000 0.000 0.433 27 G N 0.696 109.496 108.800 -0.000 0.000 2.428 27 G HA2 0.664 4.624 3.960 -0.000 0.000 0.304 27 G HA3 0.664 4.624 3.960 -0.000 0.000 0.304 27 G C -1.369 173.531 174.900 -0.000 0.000 1.303 27 G CA -0.581 44.519 45.100 -0.000 0.000 0.825 27 G HN 0.743 9.033 8.290 -0.000 0.000 0.484 28 R N -1.442 119.058 120.500 -0.000 0.000 2.692 28 R HA 0.761 5.101 4.340 -0.000 0.000 0.269 28 R C -1.863 174.437 176.300 -0.000 0.000 1.030 28 R CA -1.001 55.099 56.100 -0.000 0.000 0.882 28 R CB 1.463 31.763 30.300 -0.000 0.000 1.250 28 R HN 0.469 8.739 8.270 -0.000 0.000 0.465 29 I N 2.092 122.662 120.570 -0.000 0.000 2.447 29 I HA 0.327 4.497 4.170 -0.000 0.000 0.287 29 I C -0.825 175.292 176.117 -0.000 0.000 1.023 29 I CA -1.253 60.047 61.300 -0.000 0.000 1.083 29 I CB 2.408 40.408 38.000 -0.000 0.000 1.245 29 I HN 0.340 8.550 8.210 -0.000 0.000 0.434 30 V N 7.303 127.217 119.914 -0.000 0.000 2.370 30 V HA 0.295 4.415 4.120 -0.000 0.000 0.283 30 V C 0.734 176.828 176.094 -0.000 0.000 1.023 30 V CA -0.297 62.003 62.300 -0.000 0.000 0.857 30 V CB 1.628 33.451 31.823 -0.000 0.000 0.985 30 V HN 0.680 8.870 8.190 -0.000 0.000 0.443 31 L N 2.971 124.194 121.223 -0.000 0.000 2.463 31 L HA 0.035 4.375 4.340 -0.000 0.000 0.219 31 L C 2.182 179.052 176.870 -0.000 0.000 1.088 31 L CA 0.639 55.479 54.840 -0.000 0.000 0.849 31 L CB 0.134 42.193 42.059 -0.000 0.000 1.012 31 L HN 0.807 9.037 8.230 -0.000 0.000 0.468 32 S N -0.203 115.497 115.700 -0.000 0.000 2.660 32 S HA 0.075 4.545 4.470 -0.000 0.000 0.223 32 S C 1.077 175.677 174.600 -0.000 0.000 0.963 32 S CA -0.002 58.198 58.200 -0.000 0.000 0.932 32 S CB -0.707 62.493 63.200 -0.000 0.000 0.775 32 S HN 0.266 8.576 8.310 -0.000 0.000 0.531 33 G N 1.139 109.939 108.800 -0.000 0.000 2.415 33 G HA2 0.445 4.405 3.960 -0.000 0.000 0.269 33 G HA3 0.445 4.405 3.960 -0.000 0.000 0.269 33 G C -0.445 174.455 174.900 -0.000 0.000 1.209 33 G CA -0.687 44.413 45.100 -0.000 0.000 0.835 33 G HN 0.254 8.544 8.290 -0.000 0.000 0.534 34 K N 1.476 121.876 120.400 -0.000 0.000 2.221 34 K HA 0.364 4.684 4.320 -0.000 0.000 0.243 34 K C -2.189 174.411 176.600 -0.000 0.000 0.968 34 K CA -1.372 54.915 56.287 -0.000 0.000 0.846 34 K CB 1.530 34.029 32.500 -0.000 0.000 1.141 34 K HN 0.299 8.549 8.250 -0.000 0.000 0.434 35 P HA 0.035 4.455 4.420 -0.000 0.000 0.265 35 P C -1.454 175.846 177.300 -0.000 0.000 1.187 35 P CA 0.142 63.242 63.100 -0.000 0.000 0.766 35 P CB 0.539 32.239 31.700 -0.000 0.000 0.820 36 A N 2.416 125.236 122.820 -0.000 0.000 2.572 36 A HA 0.585 4.905 4.320 -0.000 0.000 0.295 36 A C -0.847 176.737 177.584 -0.000 0.000 1.072 36 A CA -0.713 51.324 52.037 -0.000 0.000 0.691 36 A CB 1.011 20.011 19.000 -0.000 0.000 1.291 36 A HN 0.471 8.621 8.150 -0.000 0.000 0.404 37 I N 2.418 122.988 120.570 -0.000 0.000 2.337 37 I HA 0.169 4.339 4.170 -0.000 0.000 0.291 37 I C -0.125 175.992 176.117 -0.000 0.000 1.046 37 I CA -0.107 61.193 61.300 -0.000 0.000 1.324 37 I CB 0.752 38.752 38.000 -0.000 0.000 1.409 37 I HN 0.466 8.675 8.210 -0.000 0.000 0.494 38 I N 8.880 129.450 120.570 -0.000 0.000 2.664 38 I HA 0.026 4.196 4.170 -0.000 0.000 0.284 38 I C -1.753 174.364 176.117 -0.000 0.000 1.154 38 I CA -1.293 60.008 61.300 -0.000 0.000 1.402 38 I CB -0.323 37.677 38.000 -0.000 0.000 1.395 38 I HN 0.318 8.528 8.210 -0.000 0.000 0.545 39 P HA 0.034 4.454 4.420 -0.000 0.000 0.265 39 P C -0.582 176.718 177.300 -0.000 0.000 1.193 39 P CA -0.254 62.846 63.100 -0.000 0.000 0.765 39 P CB 0.385 32.085 31.700 -0.000 0.000 0.823 40 K N 4.369 124.769 120.400 -0.000 0.000 2.262 40 K HA 0.209 4.529 4.320 -0.000 0.000 0.288 40 K C 0.265 176.865 176.600 -0.000 0.000 1.090 40 K CA 0.129 56.416 56.287 -0.000 0.000 0.918 40 K CB 0.253 32.753 32.500 -0.000 0.000 1.139 40 K HN 0.343 8.593 8.250 -0.000 0.000 0.462 41 K N 0.000 120.400 120.400 -0.000 0.000 2.780 41 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 41 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 41 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 41 K HN 0.000 8.250 8.250 -0.000 0.000 0.543