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 2qv1_1_C 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 -1.491 114.209 115.700 -0.000 0.000 2.568 22 S HA 0.692 5.162 4.470 -0.000 0.000 0.302 22 S C 0.036 174.636 174.600 -0.000 0.000 1.082 22 S CA -0.484 57.716 58.200 -0.000 0.000 1.009 22 S CB 1.641 64.841 63.200 -0.000 0.000 1.069 22 S HN 0.831 9.141 8.310 -0.000 0.000 0.500 23 V N 4.179 124.093 119.914 -0.000 0.000 2.488 23 V HA 0.340 4.460 4.120 -0.000 0.000 0.277 23 V C 0.335 176.429 176.094 -0.000 0.000 1.046 23 V CA -0.335 61.965 62.300 -0.000 0.000 0.986 23 V CB 0.726 32.549 31.823 -0.000 0.000 0.989 23 V HN 0.663 8.853 8.190 -0.000 0.000 0.475 24 V N 4.167 124.081 119.914 -0.000 0.000 2.732 24 V HA 0.662 4.782 4.120 -0.000 0.000 0.310 24 V C -0.292 175.802 176.094 -0.000 0.000 1.053 24 V CA -0.887 61.413 62.300 -0.000 0.000 0.957 24 V CB 1.886 33.709 31.823 -0.000 0.000 1.018 24 V HN 0.630 8.820 8.190 -0.000 0.000 0.452 25 I N 3.666 124.236 120.570 -0.000 0.000 2.315 25 I HA 0.337 4.507 4.170 -0.000 0.000 0.291 25 I C 0.822 176.939 176.117 -0.000 0.000 1.006 25 I CA -0.462 60.838 61.300 -0.000 0.000 1.265 25 I CB 1.790 39.791 38.000 -0.000 0.000 1.387 25 I HN 0.727 8.937 8.210 -0.000 0.000 0.475 26 V N 2.345 122.259 119.914 -0.000 0.000 3.528 26 V HA 0.693 4.813 4.120 -0.000 0.000 0.294 26 V C 0.500 176.594 176.094 -0.000 0.000 1.404 26 V CA 0.156 62.456 62.300 -0.000 0.000 1.065 26 V CB -0.163 31.660 31.823 -0.000 0.000 0.904 26 V HN 0.865 9.055 8.190 -0.000 0.000 0.435 27 G N 0.157 108.957 108.800 -0.000 0.000 2.356 27 G HA2 0.616 4.576 3.960 -0.000 0.000 0.294 27 G HA3 0.616 4.576 3.960 -0.000 0.000 0.294 27 G C -1.660 173.240 174.900 -0.000 0.000 1.423 27 G CA -1.108 43.992 45.100 -0.000 0.000 0.806 27 G HN 0.252 8.542 8.290 -0.000 0.000 0.527 28 R N -0.869 119.631 120.500 -0.000 0.000 2.698 28 R HA 0.639 4.979 4.340 -0.000 0.000 0.275 28 R C -1.122 175.178 176.300 -0.000 0.000 1.001 28 R CA -0.831 55.269 56.100 -0.000 0.000 0.896 28 R CB 2.669 32.969 30.300 -0.000 0.000 1.218 28 R HN 0.409 8.679 8.270 -0.000 0.000 0.462 29 I N 1.959 122.529 120.570 -0.000 0.000 2.406 29 I HA 0.273 4.443 4.170 -0.000 0.000 0.290 29 I C -0.570 175.547 176.117 -0.000 0.000 0.999 29 I CA -0.998 60.302 61.300 -0.000 0.000 1.124 29 I CB 2.186 40.186 38.000 -0.000 0.000 1.289 29 I HN 0.225 8.435 8.210 -0.000 0.000 0.441 30 V N 7.610 127.524 119.914 -0.000 0.000 2.350 30 V HA 0.280 4.400 4.120 -0.000 0.000 0.276 30 V C 0.862 176.956 176.094 -0.000 0.000 1.028 30 V CA -0.175 62.125 62.300 -0.000 0.000 0.860 30 V CB 1.379 33.202 31.823 -0.000 0.000 0.990 30 V HN 0.740 8.930 8.190 -0.000 0.000 0.453 31 L N 4.756 125.979 121.223 -0.000 0.000 2.079 31 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 31 L C 2.545 179.415 176.870 -0.000 0.000 1.081 31 L CA 1.954 56.794 54.840 -0.000 0.000 0.752 31 L CB -0.469 41.590 42.059 -0.000 0.000 0.896 31 L HN 0.904 9.134 8.230 -0.000 0.000 0.433 32 S N -0.739 114.961 115.700 -0.000 0.000 2.461 32 S HA 0.047 4.517 4.470 -0.000 0.000 0.228 32 S C 1.637 176.237 174.600 -0.000 0.000 1.005 32 S CA 0.591 58.791 58.200 -0.000 0.000 0.942 32 S CB 0.203 63.403 63.200 -0.000 0.000 0.776 32 S HN 0.573 8.883 8.310 -0.000 0.000 0.514 33 G N 1.206 110.006 108.800 -0.000 0.000 2.157 33 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.239 33 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.239 33 G C -0.019 174.881 174.900 -0.000 0.000 0.982 33 G CA 0.150 45.250 45.100 -0.000 0.000 0.650 33 G HN 0.771 9.061 8.290 -0.000 0.000 0.527 34 K N 1.953 122.353 120.400 -0.000 0.000 2.437 34 K HA 0.281 4.601 4.320 -0.000 0.000 0.277 34 K C -1.267 175.333 176.600 -0.000 0.000 1.073 34 K CA -0.424 55.863 56.287 -0.000 0.000 1.105 34 K CB 0.419 32.919 32.500 -0.000 0.000 0.881 34 K HN 0.248 8.498 8.250 -0.000 0.000 0.475 35 P HA 0.142 4.562 4.420 -0.000 0.000 0.278 35 P C -0.835 176.465 177.300 -0.000 0.000 1.238 35 P CA -0.571 62.529 63.100 -0.000 0.000 0.794 35 P CB 1.410 33.110 31.700 -0.000 0.000 0.955 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