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 2a4g_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 0.588 109.388 108.800 -0.000 0.000 2.539 21 G HA2 0.316 4.276 3.960 -0.000 0.000 0.258 21 G HA3 0.316 4.276 3.960 -0.000 0.000 0.258 21 G C -0.314 174.586 174.900 -0.000 0.000 1.202 21 G CA -0.283 44.817 45.100 -0.000 0.000 0.851 21 G HN 0.328 8.618 8.290 -0.000 0.000 0.556 22 S N -1.221 114.479 115.700 -0.000 0.000 2.603 22 S HA 0.252 4.722 4.470 -0.000 0.000 0.268 22 S C 0.462 175.062 174.600 -0.000 0.000 1.317 22 S CA -0.580 57.620 58.200 -0.000 0.000 1.012 22 S CB 1.565 64.765 63.200 -0.000 0.000 0.926 22 S HN 0.436 8.746 8.310 -0.000 0.000 0.539 23 V N 2.712 122.626 119.914 -0.000 0.000 2.555 23 V HA 0.220 4.340 4.120 -0.000 0.000 0.286 23 V C -0.080 176.014 176.094 -0.000 0.000 1.044 23 V CA -0.163 62.137 62.300 -0.000 0.000 1.026 23 V CB 1.004 32.827 31.823 -0.000 0.000 0.981 23 V HN 0.625 8.815 8.190 -0.000 0.000 0.480 24 V N 6.336 126.250 119.914 -0.000 0.000 2.495 24 V HA 0.452 4.572 4.120 -0.000 0.000 0.298 24 V C 0.005 176.099 176.094 -0.000 0.000 1.031 24 V CA -0.664 61.636 62.300 -0.000 0.000 0.871 24 V CB 1.911 33.734 31.823 -0.000 0.000 0.988 24 V HN 0.639 8.829 8.190 -0.000 0.000 0.432 25 I N 4.829 125.399 120.570 -0.000 0.000 2.421 25 I HA 0.092 4.262 4.170 -0.000 0.000 0.291 25 I C 0.960 177.077 176.117 -0.000 0.000 1.089 25 I CA 0.150 61.450 61.300 -0.000 0.000 1.354 25 I CB 1.300 39.300 38.000 -0.000 0.000 1.413 25 I HN 0.654 8.864 8.210 -0.000 0.000 0.513 26 V N 2.940 122.854 119.914 -0.000 0.000 3.483 26 V HA 0.664 4.784 4.120 -0.000 0.000 0.301 26 V C 0.561 176.655 176.094 -0.000 0.000 1.389 26 V CA 0.353 62.653 62.300 -0.000 0.000 1.101 26 V CB -0.285 31.538 31.823 -0.000 0.000 0.971 26 V HN 0.842 9.032 8.190 -0.000 0.000 0.434 27 G N 0.466 109.266 108.800 -0.000 0.000 2.342 27 G HA2 0.590 4.550 3.960 -0.000 0.000 0.297 27 G HA3 0.590 4.550 3.960 -0.000 0.000 0.297 27 G C -1.486 173.414 174.900 -0.000 0.000 1.313 27 G CA -0.437 44.663 45.100 -0.000 0.000 0.830 27 G HN 0.621 8.911 8.290 -0.000 0.000 0.506 28 R N -0.880 119.620 120.500 -0.000 0.000 2.734 28 R HA 0.720 5.060 4.340 -0.000 0.000 0.271 28 R C -2.073 174.227 176.300 -0.000 0.000 1.021 28 R CA -0.865 55.235 56.100 -0.000 0.000 0.893 28 R CB 1.118 31.418 30.300 -0.000 0.000 1.244 28 R HN 0.608 8.878 8.270 -0.000 0.000 0.464 29 I N 1.777 122.347 120.570 -0.000 0.000 2.447 29 I HA 0.328 4.498 4.170 -0.000 0.000 0.287 29 I C -0.671 175.446 176.117 -0.000 0.000 1.023 29 I CA -1.197 60.103 61.300 -0.000 0.000 1.083 29 I CB 2.425 40.425 38.000 -0.000 0.000 1.245 29 I HN 0.271 8.481 8.210 -0.000 0.000 0.434 30 V N 7.270 127.184 119.914 -0.000 0.000 2.370 30 V HA 0.298 4.418 4.120 -0.000 0.000 0.283 30 V C 0.715 176.809 176.094 -0.000 0.000 1.023 30 V CA -0.300 62.000 62.300 -0.000 0.000 0.857 30 V CB 1.664 33.487 31.823 -0.000 0.000 0.985 30 V HN 0.678 8.868 8.190 -0.000 0.000 0.443 31 L N 2.985 124.208 121.223 -0.000 0.000 2.463 31 L HA 0.027 4.367 4.340 -0.000 0.000 0.219 31 L C 2.240 179.110 176.870 -0.000 0.000 1.088 31 L CA 0.712 55.552 54.840 -0.000 0.000 0.849 31 L CB 0.176 42.235 42.059 -0.000 0.000 1.012 31 L HN 0.822 9.052 8.230 -0.000 0.000 0.468 32 S N -0.384 115.316 115.700 -0.000 0.000 2.561 32 S HA 0.057 4.527 4.470 -0.000 0.000 0.225 32 S C 1.205 175.805 174.600 -0.000 0.000 0.977 32 S CA 0.066 58.266 58.200 -0.000 0.000 0.926 32 S CB -0.648 62.551 63.200 -0.000 0.000 0.769 32 S HN 0.267 8.577 8.310 -0.000 0.000 0.533 33 G N 1.137 109.937 108.800 -0.000 0.000 2.491 33 G HA2 0.422 4.382 3.960 -0.000 0.000 0.242 33 G HA3 0.422 4.382 3.960 -0.000 0.000 0.242 33 G C -0.534 174.366 174.900 -0.000 0.000 1.266 33 G CA -0.597 44.503 45.100 -0.000 0.000 0.844 33 G HN 0.360 8.650 8.290 -0.000 0.000 0.571 34 K N 1.377 121.777 120.400 -0.000 0.000 2.267 34 K HA 0.370 4.690 4.320 -0.000 0.000 0.246 34 K C -2.339 174.261 176.600 -0.000 0.000 0.954 34 K CA -1.463 54.824 56.287 -0.000 0.000 0.824 34 K CB 1.717 34.217 32.500 -0.000 0.000 1.167 34 K HN 0.277 8.527 8.250 -0.000 0.000 0.431 35 P HA -0.007 4.413 4.420 -0.000 0.000 0.261 35 P C -1.500 175.800 177.300 -0.000 0.000 1.173 35 P CA 0.230 63.330 63.100 -0.000 0.000 0.760 35 P CB 0.501 32.201 31.700 -0.000 0.000 0.783 36 A N 3.097 125.917 122.820 -0.000 0.000 2.515 36 A HA 0.561 4.881 4.320 -0.000 0.000 0.298 36 A C -0.607 176.977 177.584 -0.000 0.000 1.059 36 A CA -0.769 51.267 52.037 -0.000 0.000 0.698 36 A CB 1.077 20.077 19.000 -0.000 0.000 1.289 36 A HN 0.484 8.634 8.150 -0.000 0.000 0.404 37 I N 2.590 123.160 120.570 -0.000 0.000 2.436 37 I HA 0.102 4.272 4.170 -0.000 0.000 0.289 37 I C -0.113 176.004 176.117 -0.000 0.000 1.083 37 I CA 0.067 61.367 61.300 -0.000 0.000 1.372 37 I CB 0.519 38.520 38.000 -0.000 0.000 1.408 37 I HN 0.465 8.675 8.210 -0.000 0.000 0.516 38 I N 8.977 129.547 120.570 -0.000 0.000 2.662 38 I HA 0.027 4.197 4.170 -0.000 0.000 0.285 38 I C -1.770 174.347 176.117 -0.000 0.000 1.161 38 I CA -1.261 60.039 61.300 -0.000 0.000 1.415 38 I CB -0.270 37.730 38.000 -0.000 0.000 1.385 38 I HN 0.337 8.547 8.210 -0.000 0.000 0.552 39 P HA 0.161 4.581 4.420 -0.000 0.000 0.271 39 P C -0.860 176.440 177.300 -0.000 0.000 1.216 39 P CA -0.399 62.701 63.100 -0.000 0.000 0.776 39 P CB 0.504 32.204 31.700 -0.000 0.000 0.881 40 K N 2.687 123.087 120.400 -0.000 0.000 2.218 40 K HA 0.424 4.744 4.320 -0.000 0.000 0.276 40 K C 0.294 176.894 176.600 -0.000 0.000 1.022 40 K CA -0.304 55.983 56.287 -0.000 0.000 0.946 40 K CB 0.664 33.163 32.500 -0.000 0.000 1.000 40 K HN 0.287 8.537 8.250 -0.000 0.000 0.468 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