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_D DATA FIRST_RESID 20 DATA SEQUENCE KGSVVIVGRI VLSGKPAIIP A 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 1.107 109.907 108.800 -0.000 0.000 2.467 21 G HA2 0.273 4.233 3.960 -0.000 0.000 0.257 21 G HA3 0.273 4.233 3.960 -0.000 0.000 0.257 21 G C -0.466 174.434 174.900 -0.000 0.000 1.227 21 G CA -0.320 44.780 45.100 -0.000 0.000 0.835 21 G HN 0.423 8.713 8.290 -0.000 0.000 0.556 22 S N -0.717 114.983 115.700 -0.000 0.000 2.579 22 S HA 0.185 4.655 4.470 -0.000 0.000 0.275 22 S C 0.692 175.292 174.600 -0.000 0.000 1.345 22 S CA -0.533 57.667 58.200 -0.000 0.000 1.031 22 S CB 1.236 64.436 63.200 -0.000 0.000 0.892 22 S HN 0.446 8.756 8.310 -0.000 0.000 0.529 23 V N 3.027 122.941 119.914 -0.000 0.000 2.686 23 V HA 0.252 4.372 4.120 -0.000 0.000 0.295 23 V C 0.023 176.117 176.094 -0.000 0.000 1.055 23 V CA -0.125 62.175 62.300 -0.000 0.000 1.050 23 V CB 1.191 33.014 31.823 -0.000 0.000 0.984 23 V HN 0.602 8.792 8.190 -0.000 0.000 0.482 24 V N 5.796 125.710 119.914 -0.000 0.000 2.588 24 V HA 0.433 4.553 4.120 -0.000 0.000 0.304 24 V C -0.083 176.011 176.094 -0.000 0.000 1.042 24 V CA -0.616 61.684 62.300 -0.000 0.000 0.877 24 V CB 1.974 33.797 31.823 -0.000 0.000 0.996 24 V HN 0.662 8.852 8.190 -0.000 0.000 0.425 25 I N 5.198 125.768 120.570 -0.000 0.000 2.505 25 I HA 0.076 4.246 4.170 -0.000 0.000 0.287 25 I C 0.908 177.025 176.117 -0.000 0.000 1.104 25 I CA 0.335 61.635 61.300 -0.000 0.000 1.387 25 I CB 1.035 39.035 38.000 -0.000 0.000 1.404 25 I HN 0.621 8.831 8.210 -0.000 0.000 0.528 26 V N 2.810 122.724 119.914 -0.000 0.000 3.276 26 V HA 0.717 4.837 4.120 -0.000 0.000 0.319 26 V C 0.455 176.549 176.094 -0.000 0.000 1.427 26 V CA 0.248 62.548 62.300 -0.000 0.000 1.102 26 V CB -0.212 31.611 31.823 -0.000 0.000 1.020 26 V HN 0.871 9.061 8.190 -0.000 0.000 0.456 27 G N 0.755 109.555 108.800 -0.000 0.000 2.320 27 G HA2 0.641 4.601 3.960 -0.000 0.000 0.296 27 G HA3 0.641 4.601 3.960 -0.000 0.000 0.296 27 G C -1.380 173.520 174.900 -0.000 0.000 1.306 27 G CA -0.524 44.576 45.100 -0.000 0.000 0.836 27 G HN 0.806 9.096 8.290 -0.000 0.000 0.517 28 R N -1.439 119.061 120.500 -0.000 0.000 2.692 28 R HA 0.776 5.116 4.340 -0.000 0.000 0.269 28 R C -1.811 174.489 176.300 -0.000 0.000 1.030 28 R CA -1.027 55.073 56.100 -0.000 0.000 0.882 28 R CB 1.370 31.670 30.300 -0.000 0.000 1.250 28 R HN 0.497 8.767 8.270 -0.000 0.000 0.465 29 I N 1.664 122.234 120.570 -0.000 0.000 2.498 29 I HA 0.398 4.568 4.170 -0.000 0.000 0.290 29 I C -0.859 175.258 176.117 -0.000 0.000 1.032 29 I CA -1.312 59.988 61.300 -0.000 0.000 1.073 29 I CB 2.523 40.523 38.000 -0.000 0.000 1.251 29 I HN 0.324 8.534 8.210 -0.000 0.000 0.426 30 V N 7.086 127.000 119.914 -0.000 0.000 2.409 30 V HA 0.315 4.435 4.120 -0.000 0.000 0.291 30 V C 0.610 176.704 176.094 -0.000 0.000 1.020 30 V CA -0.330 61.970 62.300 -0.000 0.000 0.848 30 V CB 1.696 33.520 31.823 -0.000 0.000 0.990 30 V HN 0.668 8.858 8.190 -0.000 0.000 0.430 31 L N 2.949 124.172 121.223 -0.000 0.000 2.513 31 L HA 0.063 4.403 4.340 -0.000 0.000 0.222 31 L C 2.035 178.905 176.870 -0.000 0.000 1.096 31 L CA 0.663 55.503 54.840 -0.000 0.000 0.857 31 L CB 0.397 42.456 42.059 -0.000 0.000 1.026 31 L HN 0.820 9.050 8.230 -0.000 0.000 0.469 32 S N -0.812 114.888 115.700 -0.000 0.000 2.575 32 S HA 0.129 4.599 4.470 -0.000 0.000 0.215 32 S C 1.151 175.751 174.600 -0.000 0.000 0.966 32 S CA -0.103 58.097 58.200 -0.000 0.000 0.911 32 S CB -0.267 62.932 63.200 -0.000 0.000 0.780 32 S HN 0.216 8.526 8.310 -0.000 0.000 0.514 33 G N 1.161 109.961 108.800 -0.000 0.000 2.432 33 G HA2 0.456 4.416 3.960 -0.000 0.000 0.239 33 G HA3 0.456 4.416 3.960 -0.000 0.000 0.239 33 G C -0.283 174.617 174.900 -0.000 0.000 1.291 33 G CA 0.024 45.124 45.100 -0.000 0.000 0.863 33 G HN 0.766 9.056 8.290 -0.000 0.000 0.560 34 K N 2.058 122.458 120.400 -0.000 0.000 2.350 34 K HA 0.800 5.120 4.320 -0.000 0.000 0.241 34 K C -2.332 174.268 176.600 -0.000 0.000 0.994 34 K CA -1.482 54.805 56.287 -0.000 0.000 0.839 34 K CB 0.227 32.727 32.500 -0.000 0.000 1.244 34 K HN 0.622 8.872 8.250 -0.000 0.000 0.443 35 P HA 0.457 4.877 4.420 -0.000 0.000 0.265 35 P C -0.919 176.381 177.300 -0.000 0.000 1.193 35 P CA -0.003 63.096 63.100 -0.000 0.000 0.765 35 P CB 1.014 32.714 31.700 -0.000 0.000 0.823 36 A N 2.750 125.570 122.820 -0.000 0.000 2.539 36 A HA 0.591 4.911 4.320 -0.000 0.000 0.296 36 A C -0.585 176.999 177.584 -0.000 0.000 1.073 36 A CA -0.834 51.203 52.037 -0.000 0.000 0.700 36 A CB 0.988 19.988 19.000 -0.000 0.000 1.296 36 A HN 0.493 8.643 8.150 -0.000 0.000 0.405 37 I N 2.245 122.815 120.570 -0.000 0.000 2.517 37 I HA 0.090 4.260 4.170 -0.000 0.000 0.285 37 I C -0.087 176.030 176.117 -0.000 0.000 1.106 37 I CA 0.198 61.498 61.300 -0.000 0.000 1.402 37 I CB 0.438 38.438 38.000 -0.000 0.000 1.399 37 I HN 0.424 8.634 8.210 -0.000 0.000 0.535 38 I N 8.784 129.354 120.570 -0.000 0.000 2.581 38 I HA 0.055 4.225 4.170 -0.000 0.000 0.285 38 I C -1.736 174.381 176.117 -0.000 0.000 1.129 38 I CA -1.431 59.869 61.300 -0.000 0.000 1.397 38 I CB -0.340 37.660 38.000 -0.000 0.000 1.399 38 I HN 0.333 8.543 8.210 -0.000 0.000 0.537 39 P HA 0.093 4.513 4.420 -0.000 0.000 0.261 39 P C -0.082 177.218 177.300 -0.000 0.000 1.203 39 P CA -0.006 63.094 63.100 -0.000 0.000 0.767 39 P CB 0.557 32.257 31.700 -0.000 0.000 0.785 40 A N 0.000 122.820 122.820 -0.000 0.000 2.254 40 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 40 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 40 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 40 A HN 0.000 8.150 8.150 -0.000 0.000 0.486