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_D DATA FIRST_RESID 21 DATA SEQUENCE GCVVIVGRIV 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 C N -0.150 119.150 119.300 -0.000 0.000 2.931 22 C HA 0.596 5.056 4.460 -0.000 0.000 0.370 22 C C -0.225 174.765 174.990 -0.000 0.000 1.071 22 C CA -0.383 58.635 59.018 -0.000 0.000 1.266 22 C CB 0.660 28.400 27.740 -0.000 0.000 1.691 22 C HN 0.807 9.037 8.230 -0.000 0.000 0.511 23 V N 5.694 125.608 119.914 -0.000 0.000 2.614 23 V HA 0.426 4.546 4.120 -0.000 0.000 0.291 23 V C 0.217 176.311 176.094 -0.000 0.000 1.049 23 V CA 0.017 62.317 62.300 -0.000 0.000 1.038 23 V CB 1.302 33.125 31.823 -0.000 0.000 0.980 23 V HN 0.662 8.852 8.190 -0.000 0.000 0.481 24 V N 5.826 125.740 119.914 -0.000 0.000 2.680 24 V HA 0.476 4.596 4.120 -0.000 0.000 0.309 24 V C -0.105 175.989 176.094 -0.000 0.000 1.052 24 V CA -0.646 61.654 62.300 -0.000 0.000 0.908 24 V CB 2.123 33.946 31.823 -0.000 0.000 1.001 24 V HN 0.655 8.845 8.190 -0.000 0.000 0.431 25 I N 4.443 125.013 120.570 -0.000 0.000 2.337 25 I HA 0.166 4.336 4.170 -0.000 0.000 0.291 25 I C 0.954 177.071 176.117 -0.000 0.000 1.046 25 I CA -0.044 61.256 61.300 -0.000 0.000 1.324 25 I CB 1.476 39.476 38.000 -0.000 0.000 1.409 25 I HN 0.618 8.828 8.210 -0.000 0.000 0.494 26 V N 2.806 122.720 119.914 -0.000 0.000 3.621 26 V HA 0.625 4.745 4.120 -0.000 0.000 0.285 26 V C 0.611 176.705 176.094 -0.000 0.000 1.346 26 V CA 0.452 62.752 62.300 -0.000 0.000 1.104 26 V CB -0.178 31.645 31.823 -0.000 0.000 0.913 26 V HN 0.833 9.023 8.190 -0.000 0.000 0.432 27 G N 0.007 108.807 108.800 -0.000 0.000 2.441 27 G HA2 0.692 4.652 3.960 -0.000 0.000 0.294 27 G HA3 0.692 4.652 3.960 -0.000 0.000 0.294 27 G C -1.675 173.225 174.900 -0.000 0.000 1.393 27 G CA -1.164 43.936 45.100 -0.000 0.000 0.796 27 G HN 0.304 8.594 8.290 -0.000 0.000 0.494 28 R N -1.156 119.344 120.500 -0.000 0.000 2.668 28 R HA 0.693 5.033 4.340 -0.000 0.000 0.272 28 R C -1.023 175.277 176.300 -0.000 0.000 1.019 28 R CA -0.682 55.418 56.100 -0.000 0.000 0.894 28 R CB 2.546 32.846 30.300 -0.000 0.000 1.228 28 R HN 0.443 8.713 8.270 -0.000 0.000 0.460 29 I N 1.658 122.228 120.570 -0.000 0.000 2.465 29 I HA 0.372 4.542 4.170 -0.000 0.000 0.291 29 I C -0.851 175.266 176.117 -0.000 0.000 1.014 29 I CA -1.191 60.109 61.300 -0.000 0.000 1.093 29 I CB 2.276 40.276 38.000 -0.000 0.000 1.267 29 I HN 0.255 8.465 8.210 -0.000 0.000 0.431 30 V N 7.385 127.299 119.914 -0.000 0.000 2.347 30 V HA 0.288 4.408 4.120 -0.000 0.000 0.280 30 V C 0.812 176.906 176.094 -0.000 0.000 1.021 30 V CA -0.242 62.058 62.300 -0.000 0.000 0.847 30 V CB 1.376 33.199 31.823 -0.000 0.000 0.990 30 V HN 0.726 8.916 8.190 -0.000 0.000 0.444 31 L N 4.696 125.919 121.223 -0.000 0.000 2.127 31 L HA -0.089 4.251 4.340 -0.000 0.000 0.211 31 L C 2.416 179.286 176.870 -0.000 0.000 1.089 31 L CA 1.835 56.675 54.840 -0.000 0.000 0.757 31 L CB -0.438 41.621 42.059 -0.000 0.000 0.899 31 L HN 0.888 9.118 8.230 -0.000 0.000 0.434 32 S N -0.768 114.932 115.700 -0.000 0.000 2.527 32 S HA 0.109 4.579 4.470 -0.000 0.000 0.222 32 S C 1.592 176.192 174.600 -0.000 0.000 0.985 32 S CA 0.356 58.556 58.200 -0.000 0.000 0.921 32 S CB 0.175 63.375 63.200 -0.000 0.000 0.772 32 S HN 0.533 8.843 8.310 -0.000 0.000 0.529 33 G N 1.634 110.434 108.800 -0.000 0.000 2.160 33 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.251 33 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.251 33 G C -0.090 174.810 174.900 -0.000 0.000 1.008 33 G CA 0.289 45.389 45.100 -0.000 0.000 0.724 33 G HN 0.753 9.043 8.290 -0.000 0.000 0.514 34 K N 1.562 121.962 120.400 -0.000 0.000 2.402 34 K HA 0.334 4.654 4.320 -0.000 0.000 0.285 34 K C -0.918 175.682 176.600 -0.000 0.000 1.054 34 K CA -0.907 55.380 56.287 -0.000 0.000 1.001 34 K CB 0.577 33.077 32.500 -0.000 0.000 0.946 34 K HN 0.251 8.501 8.250 -0.000 0.000 0.473 35 P HA 0.093 4.513 4.420 -0.000 0.000 0.274 35 P C -0.565 176.735 177.300 -0.000 0.000 1.246 35 P CA -0.542 62.558 63.100 -0.000 0.000 0.795 35 P CB 0.891 32.591 31.700 -0.000 0.000 1.006 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