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 3kn2_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 0.603 109.403 108.800 -0.000 0.000 2.634 21 G HA2 0.308 4.268 3.960 -0.000 0.000 0.255 21 G HA3 0.308 4.268 3.960 -0.000 0.000 0.255 21 G C -0.391 174.509 174.900 -0.000 0.000 1.205 21 G CA -0.223 44.877 45.100 -0.000 0.000 0.884 21 G HN 0.270 8.560 8.290 -0.000 0.000 0.549 22 S N -1.383 114.317 115.700 -0.000 0.000 2.601 22 S HA 0.307 4.777 4.470 -0.000 0.000 0.271 22 S C 0.429 175.029 174.600 -0.000 0.000 1.305 22 S CA -0.572 57.628 58.200 -0.000 0.000 1.022 22 S CB 1.583 64.783 63.200 -0.000 0.000 0.940 22 S HN 0.435 8.745 8.310 -0.000 0.000 0.525 23 V N 3.160 123.074 119.914 -0.000 0.000 2.572 23 V HA 0.186 4.306 4.120 -0.000 0.000 0.291 23 V C -0.020 176.074 176.094 -0.000 0.000 1.039 23 V CA -0.003 62.297 62.300 -0.000 0.000 1.055 23 V CB 0.900 32.723 31.823 -0.000 0.000 0.969 23 V HN 0.610 8.800 8.190 -0.000 0.000 0.482 24 V N 6.302 126.216 119.914 -0.000 0.000 2.555 24 V HA 0.453 4.573 4.120 -0.000 0.000 0.302 24 V C -0.020 176.074 176.094 -0.000 0.000 1.038 24 V CA -0.660 61.640 62.300 -0.000 0.000 0.887 24 V CB 2.035 33.858 31.823 -0.000 0.000 0.991 24 V HN 0.641 8.831 8.190 -0.000 0.000 0.434 25 I N 4.811 125.381 120.570 -0.000 0.000 2.379 25 I HA 0.116 4.286 4.170 -0.000 0.000 0.290 25 I C 0.924 177.041 176.117 -0.000 0.000 1.063 25 I CA 0.097 61.397 61.300 -0.000 0.000 1.351 25 I CB 1.310 39.310 38.000 -0.000 0.000 1.410 25 I HN 0.625 8.835 8.210 -0.000 0.000 0.505 26 V N 2.912 122.826 119.914 -0.000 0.000 3.483 26 V HA 0.676 4.796 4.120 -0.000 0.000 0.301 26 V C 0.543 176.637 176.094 -0.000 0.000 1.389 26 V CA 0.325 62.625 62.300 -0.000 0.000 1.101 26 V CB -0.325 31.498 31.823 -0.000 0.000 0.971 26 V HN 0.868 9.058 8.190 -0.000 0.000 0.434 27 G N 0.709 109.509 108.800 -0.000 0.000 2.320 27 G HA2 0.587 4.546 3.960 -0.000 0.000 0.296 27 G HA3 0.587 4.546 3.960 -0.000 0.000 0.296 27 G C -1.325 173.575 174.900 -0.000 0.000 1.306 27 G CA -0.593 44.507 45.100 -0.000 0.000 0.836 27 G HN 0.754 9.044 8.290 -0.000 0.000 0.517 28 R N -1.376 119.124 120.500 -0.000 0.000 2.764 28 R HA 0.822 5.162 4.340 -0.000 0.000 0.270 28 R C -1.657 174.643 176.300 -0.000 0.000 1.014 28 R CA -1.061 55.039 56.100 -0.000 0.000 0.904 28 R CB 1.724 32.023 30.300 -0.000 0.000 1.236 28 R HN 0.470 8.740 8.270 -0.000 0.000 0.466 29 I N 1.823 122.393 120.570 -0.000 0.000 2.447 29 I HA 0.322 4.492 4.170 -0.000 0.000 0.287 29 I C -0.893 175.224 176.117 -0.000 0.000 1.023 29 I CA -1.230 60.070 61.300 -0.000 0.000 1.083 29 I CB 2.441 40.441 38.000 -0.000 0.000 1.245 29 I HN 0.326 8.536 8.210 -0.000 0.000 0.434 30 V N 7.226 127.140 119.914 -0.000 0.000 2.370 30 V HA 0.314 4.434 4.120 -0.000 0.000 0.283 30 V C 0.692 176.786 176.094 -0.000 0.000 1.023 30 V CA -0.307 61.993 62.300 -0.000 0.000 0.857 30 V CB 1.733 33.556 31.823 -0.000 0.000 0.985 30 V HN 0.677 8.867 8.190 -0.000 0.000 0.443 31 L N 2.848 124.071 121.223 -0.000 0.000 2.463 31 L HA 0.033 4.373 4.340 -0.000 0.000 0.219 31 L C 2.237 179.107 176.870 -0.000 0.000 1.088 31 L CA 0.670 55.510 54.840 -0.000 0.000 0.849 31 L CB 0.164 42.223 42.059 -0.000 0.000 1.012 31 L HN 0.813 9.043 8.230 -0.000 0.000 0.468 32 S N -0.178 115.522 115.700 -0.000 0.000 2.555 32 S HA 0.047 4.517 4.470 -0.000 0.000 0.230 32 S C 1.228 175.828 174.600 -0.000 0.000 0.978 32 S CA 0.125 58.325 58.200 -0.000 0.000 0.934 32 S CB -0.730 62.469 63.200 -0.000 0.000 0.766 32 S HN 0.286 8.596 8.310 -0.000 0.000 0.533 33 G N 1.299 110.099 108.800 -0.000 0.000 2.544 33 G HA2 0.447 4.407 3.960 -0.000 0.000 0.242 33 G HA3 0.447 4.407 3.960 -0.000 0.000 0.242 33 G C -0.363 174.537 174.900 -0.000 0.000 1.247 33 G CA -0.370 44.730 45.100 -0.000 0.000 0.840 33 G HN 0.111 8.401 8.290 -0.000 0.000 0.578 34 K N 0.785 121.185 120.400 -0.000 0.000 2.385 34 K HA 0.398 4.718 4.320 -0.000 0.000 0.248 34 K C -2.296 174.304 176.600 -0.000 0.000 0.955 34 K CA -1.633 54.654 56.287 -0.000 0.000 0.816 34 K CB 1.682 34.182 32.500 -0.000 0.000 1.250 34 K HN 0.275 8.525 8.250 -0.000 0.000 0.434 35 P HA 0.063 4.483 4.420 -0.000 0.000 0.263 35 P C -1.323 175.977 177.300 -0.000 0.000 1.168 35 P CA 0.361 63.461 63.100 -0.000 0.000 0.759 35 P CB 0.393 32.093 31.700 -0.000 0.000 0.782 36 A N 2.760 125.580 122.820 -0.000 0.000 2.594 36 A HA 0.552 4.872 4.320 -0.000 0.000 0.295 36 A C -0.793 176.791 177.584 -0.000 0.000 1.071 36 A CA -0.738 51.299 52.037 -0.000 0.000 0.685 36 A CB 1.009 20.009 19.000 -0.000 0.000 1.285 36 A HN 0.462 8.612 8.150 -0.000 0.000 0.405 37 I N 2.325 122.895 120.570 -0.000 0.000 2.396 37 I HA 0.137 4.307 4.170 -0.000 0.000 0.289 37 I C -0.099 176.018 176.117 -0.000 0.000 1.056 37 I CA -0.024 61.276 61.300 -0.000 0.000 1.365 37 I CB 0.658 38.658 38.000 -0.000 0.000 1.407 37 I HN 0.457 8.667 8.210 -0.000 0.000 0.509 38 I N 9.396 129.966 120.570 -0.000 0.000 2.664 38 I HA 0.016 4.186 4.170 -0.000 0.000 0.284 38 I C -1.427 174.690 176.117 -0.000 0.000 1.154 38 I CA -1.317 59.983 61.300 -0.000 0.000 1.402 38 I CB -0.323 37.677 38.000 -0.000 0.000 1.395 38 I HN 0.390 8.600 8.210 -0.000 0.000 0.545 39 P HA -0.050 4.370 4.420 -0.000 0.000 0.263 39 P C -0.481 176.819 177.300 -0.000 0.000 1.195 39 P CA -0.252 62.848 63.100 -0.000 0.000 0.762 39 P CB 0.635 32.335 31.700 -0.000 0.000 0.799 40 K N 4.611 125.011 120.400 -0.000 0.000 2.262 40 K HA 0.120 4.440 4.320 -0.000 0.000 0.288 40 K C -0.098 176.502 176.600 -0.000 0.000 1.090 40 K CA 0.036 56.324 56.287 -0.000 0.000 0.918 40 K CB 0.105 32.605 32.500 -0.000 0.000 1.139 40 K HN 0.362 8.612 8.250 -0.000 0.000 0.462 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