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 2obq_1_B DATA FIRST_RESID 20 DATA SEQUENCE KGCVVIVGRI 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 2.755 111.555 108.800 -0.000 0.000 3.307 21 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.686 21 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.686 21 G C -0.236 174.664 174.900 -0.000 0.000 0.983 21 G CA -0.428 44.672 45.100 -0.000 0.000 0.804 21 G HN 0.702 8.992 8.290 -0.000 0.000 0.531 22 C N 1.695 120.995 119.300 -0.000 0.000 2.595 22 C HA 0.529 4.989 4.460 -0.000 0.000 0.384 22 C C 1.445 176.435 174.990 -0.000 0.000 1.289 22 C CA -0.377 58.641 59.018 -0.000 0.000 2.372 22 C CB 0.969 28.709 27.740 -0.000 0.000 2.593 22 C HN 0.792 9.022 8.230 -0.000 0.000 0.639 23 V N 3.908 123.822 119.914 -0.000 0.000 2.530 23 V HA 0.359 4.479 4.120 -0.000 0.000 0.282 23 V C 0.112 176.206 176.094 -0.000 0.000 1.048 23 V CA 0.071 62.371 62.300 -0.000 0.000 0.997 23 V CB 1.227 33.050 31.823 -0.000 0.000 0.987 23 V HN 0.670 8.860 8.190 -0.000 0.000 0.477 24 V N 5.953 125.867 119.914 -0.000 0.000 2.680 24 V HA 0.477 4.597 4.120 -0.000 0.000 0.309 24 V C -0.061 176.033 176.094 -0.000 0.000 1.052 24 V CA -0.707 61.593 62.300 -0.000 0.000 0.908 24 V CB 2.102 33.925 31.823 -0.000 0.000 1.001 24 V HN 0.641 8.831 8.190 -0.000 0.000 0.431 25 I N 4.335 124.905 120.570 -0.000 0.000 2.379 25 I HA 0.126 4.296 4.170 -0.000 0.000 0.290 25 I C 0.936 177.053 176.117 -0.000 0.000 1.063 25 I CA 0.074 61.374 61.300 -0.000 0.000 1.351 25 I CB 1.313 39.313 38.000 -0.000 0.000 1.410 25 I HN 0.633 8.843 8.210 -0.000 0.000 0.505 26 V N 2.731 122.645 119.914 -0.000 0.000 3.528 26 V HA 0.659 4.779 4.120 -0.000 0.000 0.294 26 V C 0.559 176.653 176.094 -0.000 0.000 1.404 26 V CA 0.410 62.710 62.300 -0.000 0.000 1.065 26 V CB -0.216 31.607 31.823 -0.000 0.000 0.904 26 V HN 0.874 9.064 8.190 -0.000 0.000 0.435 27 G N 0.705 109.505 108.800 -0.000 0.000 2.341 27 G HA2 0.661 4.621 3.960 -0.000 0.000 0.299 27 G HA3 0.661 4.621 3.960 -0.000 0.000 0.299 27 G C -1.329 173.571 174.900 -0.000 0.000 1.274 27 G CA -0.543 44.557 45.100 -0.000 0.000 0.853 27 G HN 0.752 9.042 8.290 -0.000 0.000 0.493 28 R N -1.571 118.929 120.500 -0.000 0.000 2.716 28 R HA 0.778 5.118 4.340 -0.000 0.000 0.271 28 R C -1.794 174.506 176.300 -0.000 0.000 1.028 28 R CA -1.040 55.060 56.100 -0.000 0.000 0.883 28 R CB 1.409 31.709 30.300 -0.000 0.000 1.250 28 R HN 0.496 8.766 8.270 -0.000 0.000 0.465 29 I N 1.779 122.349 120.570 -0.000 0.000 2.500 29 I HA 0.302 4.472 4.170 -0.000 0.000 0.286 29 I C -0.927 175.190 176.117 -0.000 0.000 1.063 29 I CA -1.213 60.087 61.300 -0.000 0.000 1.062 29 I CB 2.449 40.449 38.000 -0.000 0.000 1.223 29 I HN 0.324 8.534 8.210 -0.000 0.000 0.435 30 V N 7.132 127.046 119.914 -0.000 0.000 2.370 30 V HA 0.301 4.421 4.120 -0.000 0.000 0.279 30 V C 0.808 176.902 176.094 -0.000 0.000 1.029 30 V CA -0.280 62.020 62.300 -0.000 0.000 0.870 30 V CB 1.720 33.543 31.823 -0.000 0.000 0.984 30 V HN 0.673 8.863 8.190 -0.000 0.000 0.451 31 L N 3.046 124.269 121.223 -0.000 0.000 2.463 31 L HA 0.029 4.369 4.340 -0.000 0.000 0.219 31 L C 2.195 179.065 176.870 -0.000 0.000 1.088 31 L CA 0.718 55.558 54.840 -0.000 0.000 0.849 31 L CB 0.101 42.160 42.059 -0.000 0.000 1.012 31 L HN 0.821 9.051 8.230 -0.000 0.000 0.468 32 S N -0.361 115.339 115.700 -0.000 0.000 2.607 32 S HA 0.075 4.545 4.470 -0.000 0.000 0.224 32 S C 1.118 175.718 174.600 -0.000 0.000 0.969 32 S CA -0.006 58.194 58.200 -0.000 0.000 0.927 32 S CB -0.561 62.639 63.200 -0.000 0.000 0.772 32 S HN 0.259 8.569 8.310 -0.000 0.000 0.533 33 G N 1.106 109.906 108.800 -0.000 0.000 2.432 33 G HA2 0.447 4.407 3.960 -0.000 0.000 0.257 33 G HA3 0.447 4.407 3.960 -0.000 0.000 0.257 33 G C -0.536 174.364 174.900 -0.000 0.000 1.238 33 G CA -0.670 44.430 45.100 -0.000 0.000 0.838 33 G HN 0.314 8.604 8.290 -0.000 0.000 0.547 34 K N 1.507 121.907 120.400 -0.000 0.000 2.221 34 K HA 0.373 4.693 4.320 -0.000 0.000 0.243 34 K C -2.182 174.418 176.600 -0.000 0.000 0.968 34 K CA -1.401 54.886 56.287 -0.000 0.000 0.846 34 K CB 1.441 33.941 32.500 -0.000 0.000 1.141 34 K HN 0.289 8.539 8.250 -0.000 0.000 0.434 35 P HA -0.027 4.393 4.420 -0.000 0.000 0.264 35 P C -1.485 175.815 177.300 -0.000 0.000 1.179 35 P CA 0.273 63.373 63.100 -0.000 0.000 0.763 35 P CB 0.504 32.204 31.700 -0.000 0.000 0.806 36 A N 2.701 125.521 122.820 -0.000 0.000 2.572 36 A HA 0.599 4.919 4.320 -0.000 0.000 0.295 36 A C -0.762 176.822 177.584 -0.000 0.000 1.072 36 A CA -0.745 51.292 52.037 -0.000 0.000 0.691 36 A CB 1.073 20.073 19.000 -0.000 0.000 1.291 36 A HN 0.470 8.620 8.150 -0.000 0.000 0.404 37 I N 2.328 122.898 120.570 -0.000 0.000 2.396 37 I HA 0.169 4.339 4.170 -0.000 0.000 0.289 37 I C -0.171 175.946 176.117 -0.000 0.000 1.056 37 I CA -0.091 61.209 61.300 -0.000 0.000 1.365 37 I CB 0.775 38.775 38.000 -0.000 0.000 1.407 37 I HN 0.459 8.669 8.210 -0.000 0.000 0.509 38 I N 8.483 129.053 120.570 -0.000 0.000 2.598 38 I HA 0.065 4.235 4.170 -0.000 0.000 0.284 38 I C -1.708 174.409 176.117 -0.000 0.000 1.140 38 I CA -1.282 60.018 61.300 -0.000 0.000 1.420 38 I CB -0.262 37.738 38.000 -0.000 0.000 1.387 38 I HN 0.360 8.570 8.210 -0.000 0.000 0.553 39 P HA 0.135 4.555 4.420 -0.000 0.000 0.272 39 P C -0.720 176.580 177.300 -0.000 0.000 1.240 39 P CA -0.649 62.451 63.100 -0.000 0.000 0.791 39 P CB 0.520 32.220 31.700 -0.000 0.000 0.978 40 K N 2.212 122.612 120.400 -0.000 0.000 2.300 40 K HA 0.373 4.693 4.320 -0.000 0.000 0.264 40 K C -0.427 176.173 176.600 -0.000 0.000 1.083 40 K CA -0.374 55.913 56.287 -0.000 0.000 0.958 40 K CB -0.023 32.477 32.500 -0.000 0.000 1.318 40 K HN 0.382 8.632 8.250 -0.000 0.000 0.448 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