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 2a4q_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 0.615 109.415 108.800 -0.000 0.000 2.599 21 G HA2 0.345 4.305 3.960 -0.000 0.000 0.264 21 G HA3 0.345 4.305 3.960 -0.000 0.000 0.264 21 G C -0.363 174.537 174.900 -0.000 0.000 1.200 21 G CA -0.257 44.843 45.100 -0.000 0.000 0.896 21 G HN 0.289 8.579 8.290 -0.000 0.000 0.536 22 S N -1.520 114.180 115.700 -0.000 0.000 2.617 22 S HA 0.307 4.777 4.470 -0.000 0.000 0.269 22 S C 0.388 174.988 174.600 -0.000 0.000 1.292 22 S CA -0.564 57.636 58.200 -0.000 0.000 1.010 22 S CB 1.619 64.819 63.200 -0.000 0.000 0.944 22 S HN 0.423 8.733 8.310 -0.000 0.000 0.536 23 V N 2.803 122.717 119.914 -0.000 0.000 2.572 23 V HA 0.210 4.330 4.120 -0.000 0.000 0.291 23 V C -0.123 175.971 176.094 -0.000 0.000 1.039 23 V CA -0.060 62.240 62.300 -0.000 0.000 1.055 23 V CB 0.932 32.755 31.823 -0.000 0.000 0.969 23 V HN 0.617 8.807 8.190 -0.000 0.000 0.482 24 V N 6.344 126.258 119.914 -0.000 0.000 2.555 24 V HA 0.459 4.579 4.120 -0.000 0.000 0.302 24 V C -0.013 176.081 176.094 -0.000 0.000 1.038 24 V CA -0.690 61.610 62.300 -0.000 0.000 0.887 24 V CB 1.961 33.784 31.823 -0.000 0.000 0.991 24 V HN 0.633 8.823 8.190 -0.000 0.000 0.434 25 I N 4.648 125.218 120.570 -0.000 0.000 2.436 25 I HA 0.099 4.269 4.170 -0.000 0.000 0.289 25 I C 0.986 177.103 176.117 -0.000 0.000 1.083 25 I CA 0.139 61.439 61.300 -0.000 0.000 1.372 25 I CB 1.327 39.327 38.000 -0.000 0.000 1.408 25 I HN 0.658 8.868 8.210 -0.000 0.000 0.516 26 V N 2.842 122.756 119.914 -0.000 0.000 3.578 26 V HA 0.638 4.758 4.120 -0.000 0.000 0.290 26 V C 0.588 176.682 176.094 -0.000 0.000 1.376 26 V CA 0.394 62.694 62.300 -0.000 0.000 1.083 26 V CB -0.167 31.656 31.823 -0.000 0.000 0.911 26 V HN 0.829 9.019 8.190 -0.000 0.000 0.433 27 G N 0.716 109.516 108.800 -0.000 0.000 2.430 27 G HA2 0.664 4.624 3.960 -0.000 0.000 0.300 27 G HA3 0.664 4.624 3.960 -0.000 0.000 0.300 27 G C -1.389 173.511 174.900 -0.000 0.000 1.330 27 G CA -0.599 44.501 45.100 -0.000 0.000 0.813 27 G HN 0.726 9.016 8.290 -0.000 0.000 0.487 28 R N -1.412 119.088 120.500 -0.000 0.000 2.710 28 R HA 0.788 5.128 4.340 -0.000 0.000 0.270 28 R C -1.783 174.517 176.300 -0.000 0.000 1.021 28 R CA -1.018 55.082 56.100 -0.000 0.000 0.889 28 R CB 1.600 31.900 30.300 -0.000 0.000 1.243 28 R HN 0.463 8.733 8.270 -0.000 0.000 0.464 29 I N 1.990 122.560 120.570 -0.000 0.000 2.447 29 I HA 0.340 4.510 4.170 -0.000 0.000 0.287 29 I C -0.882 175.235 176.117 -0.000 0.000 1.023 29 I CA -1.267 60.033 61.300 -0.000 0.000 1.083 29 I CB 2.444 40.444 38.000 -0.000 0.000 1.245 29 I HN 0.336 8.546 8.210 -0.000 0.000 0.434 30 V N 7.197 127.111 119.914 -0.000 0.000 2.370 30 V HA 0.310 4.430 4.120 -0.000 0.000 0.283 30 V C 0.706 176.800 176.094 -0.000 0.000 1.023 30 V CA -0.332 61.968 62.300 -0.000 0.000 0.857 30 V CB 1.742 33.565 31.823 -0.000 0.000 0.985 30 V HN 0.670 8.860 8.190 -0.000 0.000 0.443 31 L N 2.805 124.028 121.223 -0.000 0.000 2.463 31 L HA 0.038 4.378 4.340 -0.000 0.000 0.219 31 L C 2.117 178.987 176.870 -0.000 0.000 1.088 31 L CA 0.584 55.424 54.840 -0.000 0.000 0.849 31 L CB 0.135 42.194 42.059 -0.000 0.000 1.012 31 L HN 0.803 9.033 8.230 -0.000 0.000 0.468 32 S N -0.245 115.455 115.700 -0.000 0.000 2.607 32 S HA 0.090 4.560 4.470 -0.000 0.000 0.224 32 S C 1.104 175.704 174.600 -0.000 0.000 0.969 32 S CA -0.008 58.191 58.200 -0.000 0.000 0.927 32 S CB -0.588 62.612 63.200 -0.000 0.000 0.772 32 S HN 0.281 8.591 8.310 -0.000 0.000 0.533 33 G N 1.557 110.357 108.800 -0.000 0.000 2.415 33 G HA2 0.491 4.451 3.960 -0.000 0.000 0.269 33 G HA3 0.491 4.451 3.960 -0.000 0.000 0.269 33 G C -0.349 174.551 174.900 -0.000 0.000 1.209 33 G CA -0.531 44.569 45.100 -0.000 0.000 0.835 33 G HN 0.057 8.347 8.290 -0.000 0.000 0.534 34 K N 1.382 121.782 120.400 -0.000 0.000 2.281 34 K HA 0.458 4.778 4.320 -0.000 0.000 0.242 34 K C -2.247 174.353 176.600 -0.000 0.000 0.971 34 K CA -1.934 54.353 56.287 -0.000 0.000 0.834 34 K CB 1.107 33.607 32.500 -0.000 0.000 1.181 34 K HN 0.264 8.514 8.250 -0.000 0.000 0.435 35 P HA 0.109 4.529 4.420 -0.000 0.000 0.263 35 P C -1.277 176.023 177.300 -0.000 0.000 1.175 35 P CA 0.262 63.362 63.100 -0.000 0.000 0.761 35 P CB 0.412 32.112 31.700 -0.000 0.000 0.794 36 A N 2.850 125.670 122.820 -0.000 0.000 2.515 36 A HA 0.559 4.879 4.320 -0.000 0.000 0.298 36 A C -0.671 176.913 177.584 -0.000 0.000 1.059 36 A CA -0.737 51.300 52.037 -0.000 0.000 0.698 36 A CB 1.036 20.036 19.000 -0.000 0.000 1.289 36 A HN 0.485 8.635 8.150 -0.000 0.000 0.404 37 I N 2.752 123.322 120.570 -0.000 0.000 2.379 37 I HA 0.117 4.287 4.170 -0.000 0.000 0.290 37 I C -0.123 175.994 176.117 -0.000 0.000 1.063 37 I CA 0.028 61.328 61.300 -0.000 0.000 1.351 37 I CB 0.476 38.476 38.000 -0.000 0.000 1.410 37 I HN 0.465 8.675 8.210 -0.000 0.000 0.505 38 I N 9.460 130.030 120.570 -0.000 0.000 2.662 38 I HA 0.016 4.186 4.170 -0.000 0.000 0.285 38 I C -1.351 174.766 176.117 -0.000 0.000 1.161 38 I CA -1.271 60.029 61.300 -0.000 0.000 1.415 38 I CB -0.284 37.716 38.000 -0.000 0.000 1.385 38 I HN 0.413 8.623 8.210 -0.000 0.000 0.552 39 P HA 0.119 4.539 4.420 -0.000 0.000 0.269 39 P C -0.889 176.411 177.300 -0.000 0.000 1.215 39 P CA -0.230 62.870 63.100 -0.000 0.000 0.780 39 P CB 0.880 32.580 31.700 -0.000 0.000 0.898 40 K N 0.708 121.108 120.400 -0.000 0.000 2.208 40 K HA 0.739 5.059 4.320 -0.000 0.000 0.240 40 K C -0.499 176.101 176.600 -0.000 0.000 1.088 40 K CA -1.058 55.229 56.287 -0.000 0.000 0.902 40 K CB 1.030 33.530 32.500 -0.000 0.000 1.355 40 K HN 0.053 8.303 8.250 -0.000 0.000 0.526 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