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 2fy9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKSIGVVRKV DELGRIVMPI ELRRALDIAI KDSIEFFVDG DKIILKKYKP DATA SEQUENCE HGVC 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 1 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 K N 3.204 123.603 120.400 -0.002 0.000 2.092 2 K HA 0.360 4.680 4.320 -0.001 0.000 0.252 2 K C -0.074 176.526 176.600 -0.001 0.000 0.988 2 K CA -1.172 55.114 56.287 -0.001 0.000 0.837 2 K CB 2.238 34.737 32.500 -0.001 0.000 1.493 2 K HN -0.097 8.222 8.250 -0.002 -0.070 0.449 3 S N 0.691 116.390 115.700 -0.001 0.000 2.368 3 S HA -0.284 4.186 4.470 -0.000 0.000 0.226 3 S C 1.238 175.838 174.600 0.000 0.000 1.044 3 S CA 2.831 61.031 58.200 -0.000 0.000 1.062 3 S CB -0.529 62.671 63.200 0.000 0.000 0.931 3 S HN 0.333 8.643 8.310 -0.001 0.000 0.440 4 I N -1.349 119.221 120.570 0.001 0.000 2.703 4 I HA -0.018 4.153 4.170 0.001 0.000 0.259 4 I C 0.829 176.945 176.117 -0.000 0.000 1.151 4 I CA 0.094 61.395 61.300 0.001 0.000 1.470 4 I CB 0.067 38.068 38.000 0.002 0.000 1.112 4 I HN -0.415 7.796 8.210 0.000 0.000 0.437 5 G N -0.618 108.182 108.800 -0.001 0.000 2.153 5 G HA2 -0.262 3.811 3.960 -0.002 0.000 0.252 5 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.252 5 G C -0.489 174.410 174.900 -0.003 0.000 0.994 5 G CA 0.412 45.511 45.100 -0.002 0.000 0.698 5 G HN -0.035 8.213 8.290 -0.001 0.041 0.521 6 V N -4.525 115.387 119.914 -0.003 0.000 2.495 6 V HA 0.388 4.506 4.120 -0.004 0.000 0.298 6 V C -1.364 174.726 176.094 -0.007 0.000 1.031 6 V CA -1.455 60.842 62.300 -0.004 0.000 0.871 6 V CB 1.502 33.323 31.823 -0.003 0.000 0.988 6 V HN -0.770 7.382 8.190 -0.003 0.037 0.432 7 V N 4.854 124.763 119.914 -0.008 0.000 2.581 7 V HA 0.202 4.314 4.120 -0.014 0.000 0.303 7 V C -0.555 175.531 176.094 -0.013 0.000 1.041 7 V CA -0.605 61.689 62.300 -0.011 0.000 0.907 7 V CB 1.930 33.747 31.823 -0.010 0.000 0.994 7 V HN 0.066 8.252 8.190 -0.007 0.000 0.442 8 R N 5.141 125.630 120.500 -0.017 0.000 2.902 8 R HA 0.267 4.598 4.340 -0.014 0.000 0.258 8 R C -1.008 175.281 176.300 -0.019 0.000 1.071 8 R CA -1.092 54.997 56.100 -0.018 0.000 1.024 8 R CB 1.822 32.108 30.300 -0.023 0.000 1.184 8 R HN 0.077 8.335 8.270 -0.021 0.000 0.492 9 K N 1.161 121.550 120.400 -0.017 0.000 2.413 9 K HA 0.296 4.605 4.320 -0.018 0.000 0.257 9 K C -0.596 175.993 176.600 -0.018 0.000 0.946 9 K CA -1.568 54.709 56.287 -0.016 0.000 0.823 9 K CB 1.080 33.573 32.500 -0.012 0.000 1.109 9 K HN 0.108 8.349 8.250 -0.015 0.000 0.427 10 V N 5.153 125.054 119.914 -0.022 0.000 2.788 10 V HA -0.305 3.948 4.120 -0.026 -0.149 0.307 10 V C 0.549 176.634 176.094 -0.015 0.000 1.069 10 V CA 1.123 63.410 62.300 -0.022 0.000 1.173 10 V CB 0.427 32.236 31.823 -0.025 0.000 0.925 10 V HN 0.405 8.582 8.190 -0.022 0.000 0.492 11 D N 7.011 127.404 120.400 -0.013 0.000 2.096 11 D HA -0.204 4.432 4.640 -0.007 0.000 0.200 11 D C 0.533 176.829 176.300 -0.007 0.000 0.980 11 D CA 2.582 56.577 54.000 -0.008 0.000 0.860 11 D CB 0.865 41.662 40.800 -0.005 0.000 1.005 11 D HN 0.404 8.765 8.370 -0.015 0.000 0.449 12 E N -5.981 114.215 120.200 -0.006 0.000 2.926 12 E HA -0.027 4.319 4.350 -0.006 0.000 0.232 12 E C 0.213 176.810 176.600 -0.005 0.000 1.095 12 E CA 0.618 57.015 56.400 -0.005 0.000 1.755 12 E CB 0.929 30.627 29.700 -0.003 0.000 2.411 12 E HN -0.126 8.231 8.360 -0.006 0.000 1.046 13 L N -0.936 120.285 121.223 -0.003 0.000 2.049 13 L HA -0.022 4.318 4.340 -0.001 0.000 0.203 13 L C 1.394 178.260 176.870 -0.005 0.000 1.074 13 L CA 1.582 56.421 54.840 -0.001 0.000 0.749 13 L CB 0.277 42.338 42.059 0.004 0.000 0.907 13 L HN 0.026 8.255 8.230 -0.002 0.000 0.439 14 G N -6.179 102.615 108.800 -0.010 0.000 4.386 14 G HA2 -0.063 3.880 3.960 -0.029 0.000 0.219 14 G HA3 -0.063 3.885 3.960 -0.020 0.000 0.219 14 G C -1.126 173.756 174.900 -0.030 0.000 0.758 14 G CA -0.276 44.811 45.100 -0.022 0.000 0.861 14 G HN -0.286 7.999 8.290 -0.007 0.000 0.642 15 R N 0.580 121.072 120.500 -0.014 0.000 2.537 15 R HA 0.068 4.402 4.340 -0.010 0.000 0.280 15 R C -1.056 175.232 176.300 -0.020 0.000 1.058 15 R CA 0.754 56.847 56.100 -0.011 0.000 1.057 15 R CB 0.464 30.765 30.300 0.002 0.000 0.973 15 R HN -0.178 8.088 8.270 -0.007 0.000 0.438 16 I N -2.187 118.368 120.570 -0.025 0.000 0.000 16 I HA 0.337 4.496 4.170 -0.018 0.000 0.000 16 I C -2.137 173.972 176.117 -0.014 0.000 0.000 16 I CA -2.345 58.940 61.300 -0.025 0.000 0.000 16 I CB 3.510 41.486 38.000 -0.041 0.000 0.000 16 I HN -0.009 8.186 8.210 -0.025 0.000 0.000 17 V N 3.135 123.042 119.914 -0.012 0.000 2.328 17 V HA 0.257 4.378 4.120 0.003 0.000 0.278 17 V C -1.389 174.704 176.094 -0.003 0.000 1.021 17 V CA -1.304 60.994 62.300 -0.003 0.000 0.838 17 V CB 0.495 32.318 31.823 -0.001 0.000 0.999 17 V HN 0.242 8.423 8.190 -0.015 0.000 0.447 18 M N 9.028 128.631 119.600 0.005 0.000 2.250 18 M HA 0.344 4.824 4.480 0.000 0.000 0.344 18 M C -1.671 174.636 176.300 0.013 0.000 1.150 18 M CA -4.272 51.033 55.300 0.009 0.000 1.147 18 M CB -1.934 30.681 32.600 0.025 0.000 1.498 18 M HN 0.099 8.396 8.290 0.011 0.000 0.461 19 P HA 0.274 4.699 4.420 0.009 0.000 0.279 19 P C -0.018 177.291 177.300 0.015 0.000 1.252 19 P CA -1.333 61.774 63.100 0.011 0.000 0.811 19 P CB 0.887 32.592 31.700 0.008 0.000 1.035 20 I N 1.925 122.503 120.570 0.013 0.000 2.315 20 I HA -0.438 3.742 4.170 0.016 0.000 0.251 20 I C 0.703 176.828 176.117 0.014 0.000 1.125 20 I CA 2.590 63.899 61.300 0.014 0.000 1.392 20 I CB 0.064 38.070 38.000 0.011 0.000 1.065 20 I HN 0.348 8.565 8.210 0.010 0.000 0.424 21 E N -2.739 117.469 120.200 0.012 0.000 2.204 21 E HA -0.259 4.098 4.350 0.011 0.000 0.195 21 E C 2.535 179.145 176.600 0.016 0.000 0.990 21 E CA 2.995 59.402 56.400 0.012 0.000 0.821 21 E CB -1.105 28.600 29.700 0.009 0.000 0.750 21 E HN 0.556 8.904 8.360 0.011 0.018 0.477 22 L N -0.745 120.490 121.223 0.020 0.000 2.095 22 L HA -0.196 4.160 4.340 0.027 0.000 0.204 22 L C 1.248 178.138 176.870 0.032 0.000 1.080 22 L CA 3.379 58.236 54.840 0.028 0.000 0.759 22 L CB -0.102 41.978 42.059 0.035 0.000 0.914 22 L HN 0.046 8.103 8.230 0.019 0.185 0.439 23 R N -1.674 118.843 120.500 0.029 0.000 2.120 23 R HA -0.354 4.007 4.340 0.035 0.000 0.234 23 R C 2.706 179.020 176.300 0.023 0.000 1.123 23 R CA 3.906 60.024 56.100 0.029 0.000 0.975 23 R CB -0.225 30.090 30.300 0.025 0.000 0.866 23 R HN -0.454 7.755 8.270 0.026 0.077 0.446 24 R N -2.498 118.013 120.500 0.019 0.000 2.127 24 R HA -0.119 4.230 4.340 0.015 0.000 0.217 24 R C 1.607 177.915 176.300 0.014 0.000 1.074 24 R CA 2.234 58.343 56.100 0.015 0.000 0.991 24 R CB -0.166 30.141 30.300 0.012 0.000 0.895 24 R HN 0.052 8.200 8.270 0.019 0.133 0.450 25 A N -0.706 122.124 122.820 0.016 0.000 1.873 25 A HA -0.119 4.207 4.320 0.010 0.000 0.215 25 A C 0.495 178.088 177.584 0.015 0.000 1.186 25 A CA 2.191 54.237 52.037 0.014 0.000 0.616 25 A CB 0.094 19.103 19.000 0.015 0.000 0.823 25 A HN -0.203 7.761 8.150 0.018 0.197 0.442 26 L N -3.226 118.010 121.223 0.022 0.000 2.242 26 L HA -0.100 4.252 4.340 0.019 0.000 0.202 26 L C 0.230 177.114 176.870 0.023 0.000 1.217 26 L CA 0.773 55.628 54.840 0.025 0.000 1.714 26 L CB 0.920 43.001 42.059 0.037 0.000 1.482 26 L HN -0.232 8.013 8.230 0.026 0.000 0.853 27 D N -5.010 115.407 120.400 0.029 0.000 4.239 27 D HA -0.067 4.586 4.640 0.022 0.000 0.242 27 D C -1.832 174.486 176.300 0.030 0.000 1.453 27 D CA -0.654 53.362 54.000 0.026 0.000 0.841 27 D CB -0.494 40.321 40.800 0.025 0.000 1.362 27 D HN -0.094 8.297 8.370 0.034 0.000 0.855 28 I N 0.270 120.859 120.570 0.031 0.000 2.385 28 I HA 0.150 4.477 4.170 0.032 -0.138 0.294 28 I C -1.452 174.680 176.117 0.025 0.000 0.988 28 I CA -1.250 60.069 61.300 0.031 0.000 1.265 28 I CB 0.882 38.905 38.000 0.037 0.000 1.388 28 I HN -0.119 7.996 8.210 0.030 0.113 0.480 29 A N 7.980 130.813 122.820 0.022 0.000 1.969 29 A HA 0.176 4.506 4.320 0.017 0.000 0.205 29 A C -0.160 177.434 177.584 0.016 0.000 1.364 29 A CA 1.807 53.855 52.037 0.017 0.000 0.756 29 A CB 1.536 20.545 19.000 0.015 0.000 0.988 29 A HN 0.820 9.334 8.150 0.023 -0.349 0.490 30 I N -5.981 114.599 120.570 0.017 0.000 5.139 30 I HA 0.175 4.354 4.170 0.015 0.000 0.334 30 I C -0.007 176.120 176.117 0.017 0.000 1.217 30 I CA 0.788 62.097 61.300 0.015 0.000 1.448 30 I CB 1.420 39.427 38.000 0.011 0.000 1.538 30 I HN -0.098 8.123 8.210 0.017 0.000 0.527 31 K N -0.814 119.596 120.400 0.017 0.000 2.735 31 K HA 0.061 4.395 4.320 0.022 0.000 0.197 31 K C -0.324 176.289 176.600 0.021 0.000 1.468 31 K CA -0.355 55.943 56.287 0.018 0.000 1.109 31 K CB 1.237 33.743 32.500 0.010 0.000 1.732 31 K HN -0.355 7.904 8.250 0.016 0.000 0.541 32 D N 0.205 120.615 120.400 0.018 0.000 3.945 32 D HA -0.207 4.444 4.640 0.018 0.000 0.166 32 D C -1.294 175.017 176.300 0.019 0.000 0.775 32 D CA 2.017 56.030 54.000 0.022 0.000 0.954 32 D CB -0.076 40.744 40.800 0.032 0.000 0.433 32 D HN -0.298 8.081 8.370 0.015 0.000 0.385 33 S N -1.062 114.660 115.700 0.036 0.000 2.548 33 S HA 0.172 4.646 4.470 0.006 0.000 0.278 33 S C -1.841 172.794 174.600 0.058 0.000 1.150 33 S CA -0.417 57.803 58.200 0.032 0.000 0.907 33 S CB 2.274 65.499 63.200 0.042 0.000 1.108 33 S HN -0.073 8.264 8.310 0.046 0.000 0.459 34 I N 2.414 123.010 120.570 0.042 0.000 2.497 34 I HA 0.114 4.465 4.170 0.084 -0.131 0.284 34 I C -1.584 174.462 176.117 -0.117 0.000 1.060 34 I CA -0.268 61.075 61.300 0.072 0.000 1.071 34 I CB 2.370 40.491 38.000 0.201 0.000 1.216 34 I HN 0.352 8.568 8.210 0.009 0.000 0.442 35 E N 7.113 127.239 120.200 -0.123 0.000 2.191 35 E HA 0.393 4.262 4.350 -0.802 0.000 0.278 35 E C -1.613 174.870 176.600 -0.196 0.000 0.972 35 E CA -2.144 54.045 56.400 -0.350 0.000 0.804 35 E CB 3.189 32.859 29.700 -0.050 0.000 1.110 35 E HN 0.787 9.052 8.360 0.011 0.102 0.394 36 F N 2.138 122.149 119.950 0.102 0.000 2.507 36 F HA 0.922 5.777 4.527 0.119 -0.257 0.327 36 F C -0.436 175.458 175.800 0.157 0.000 1.068 36 F CA -3.232 54.836 58.000 0.112 0.000 0.965 36 F CB 2.302 41.346 39.000 0.074 0.000 1.192 36 F HN 0.106 7.770 8.300 -1.059 0.000 0.476 37 F N 3.530 123.591 119.950 0.184 0.000 2.507 37 F HA 0.304 4.880 4.527 0.082 0.000 0.328 37 F C -2.221 173.631 175.800 0.087 0.000 1.136 37 F CA -1.177 56.879 58.000 0.094 0.000 0.930 37 F CB 3.586 42.611 39.000 0.041 0.000 1.166 37 F HN 0.635 9.147 8.300 0.453 0.060 0.436 38 V N 8.735 128.602 119.914 -0.078 0.000 2.465 38 V HA 0.304 4.658 4.120 0.116 -0.164 0.279 38 V C -1.462 174.633 176.094 0.001 0.000 1.045 38 V CA -1.204 61.099 62.300 0.004 0.000 0.938 38 V CB 1.350 33.152 31.823 -0.035 0.000 0.986 38 V HN 0.282 8.274 8.190 -0.330 0.000 0.467 39 D N 8.042 128.523 120.400 0.135 0.000 2.421 39 D HA 0.238 4.965 4.640 0.144 0.000 0.254 39 D C -0.415 175.936 176.300 0.085 0.000 1.238 39 D CA -0.971 53.129 54.000 0.166 0.000 0.919 39 D CB 1.589 42.551 40.800 0.272 0.000 1.152 39 D HN 0.673 9.003 8.370 0.123 0.114 0.552 40 G N 6.413 115.243 108.800 0.051 0.000 4.610 40 G HA2 -0.479 3.495 3.960 0.024 0.000 0.323 40 G HA3 -0.479 3.503 3.960 0.037 0.000 0.323 40 G C -0.187 174.725 174.900 0.020 0.000 1.377 40 G CA 2.064 47.183 45.100 0.032 0.000 1.023 40 G HN 0.452 8.766 8.290 0.040 0.000 0.755 41 D N 2.504 122.918 120.400 0.023 0.000 2.500 41 D HA 0.045 4.689 4.640 0.008 0.000 0.218 41 D C -0.076 176.233 176.300 0.016 0.000 1.140 41 D CA -0.166 53.842 54.000 0.014 0.000 0.830 41 D CB 1.609 42.415 40.800 0.009 0.000 1.055 41 D HN 0.081 8.469 8.370 0.030 0.000 0.512 42 K N -0.032 120.387 120.400 0.032 0.000 2.211 42 K HA 0.228 4.558 4.320 0.017 0.000 0.237 42 K C -2.080 174.554 176.600 0.057 0.000 1.002 42 K CA -1.122 55.186 56.287 0.034 0.000 0.885 42 K CB 2.945 35.468 32.500 0.039 0.000 1.136 42 K HN -0.259 7.910 8.250 0.043 0.107 0.448 43 I N -0.250 120.350 120.570 0.050 0.000 2.569 43 I HA 0.341 4.711 4.170 0.122 -0.127 0.296 43 I C -0.797 175.387 176.117 0.112 0.000 1.028 43 I CA -2.261 59.087 61.300 0.079 0.000 1.082 43 I CB 2.325 40.321 38.000 -0.006 0.000 1.264 43 I HN 0.165 8.393 8.210 0.030 0.000 0.429 44 I N 6.130 126.821 120.570 0.201 0.000 2.411 44 I HA 0.159 4.395 4.170 0.109 0.000 0.284 44 I C -1.594 174.656 176.117 0.222 0.000 1.012 44 I CA -1.073 60.331 61.300 0.173 0.000 1.119 44 I CB 1.823 39.915 38.000 0.153 0.000 1.261 44 I HN 0.718 8.982 8.210 0.272 0.109 0.448 45 L N 8.767 130.098 121.223 0.181 0.000 2.295 45 L HA 0.325 5.052 4.340 0.366 -0.167 0.285 45 L C -0.590 176.363 176.870 0.138 0.000 1.035 45 L CA -0.870 54.116 54.840 0.244 0.000 0.806 45 L CB 1.302 43.507 42.059 0.243 0.000 1.214 45 L HN 0.520 8.822 8.230 0.121 0.000 0.426 46 K N 0.053 120.525 120.400 0.121 0.000 2.556 46 K HA 0.258 4.615 4.320 0.061 0.000 0.274 46 K C -1.668 174.968 176.600 0.061 0.000 0.966 46 K CA -2.133 54.191 56.287 0.061 0.000 0.865 46 K CB 3.033 35.538 32.500 0.009 0.000 1.444 46 K HN 0.859 9.196 8.250 0.145 0.000 0.433 47 K N 0.747 121.179 120.400 0.053 0.000 2.380 47 K HA -0.138 4.473 4.320 0.089 -0.237 0.267 47 K C 0.450 177.104 176.600 0.089 0.000 0.990 47 K CA 0.748 57.080 56.287 0.074 0.000 0.946 47 K CB 0.468 33.004 32.500 0.060 0.000 0.937 47 K HN 0.489 8.763 8.250 0.040 0.000 0.491 48 Y N 5.111 125.410 120.300 -0.002 0.000 2.153 48 Y HA -0.322 4.231 4.550 0.005 0.000 0.289 48 Y C 1.333 177.254 175.900 0.035 0.000 1.127 48 Y CA 3.943 62.047 58.100 0.007 0.000 1.131 48 Y CB 0.664 39.121 38.460 -0.006 0.000 0.995 48 Y HN 0.355 8.771 8.280 0.227 0.000 0.505 49 K N -0.801 119.678 120.400 0.131 0.000 2.015 49 K HA -0.251 4.106 4.320 0.061 0.000 0.216 49 K C -1.598 174.995 176.600 -0.010 0.000 1.052 49 K CA 2.240 58.560 56.287 0.055 0.000 0.937 49 K CB -1.421 31.126 32.500 0.078 0.000 0.719 49 K HN 0.203 8.586 8.250 0.221 0.000 0.446 50 P HA -0.069 4.355 4.420 0.006 0.000 0.269 50 P C -1.513 175.773 177.300 -0.024 0.000 1.263 50 P CA -0.085 63.012 63.100 -0.006 0.000 0.813 50 P CB -0.252 31.443 31.700 -0.007 0.000 0.868 51 H N 6.945 125.951 119.070 -0.107 0.000 3.067 51 H HA -0.058 4.401 4.556 -0.163 0.000 0.265 51 H C -0.383 174.892 175.328 -0.089 0.000 1.234 51 H CA -0.011 55.962 56.048 -0.126 0.000 1.452 51 H CB 0.195 29.878 29.762 -0.131 0.000 1.527 51 H HN 0.146 8.475 8.280 0.081 0.000 0.486 52 G N 4.940 113.543 108.800 -0.328 0.000 2.630 52 G HA2 0.007 3.857 3.960 -0.184 0.000 0.223 52 G HA3 0.007 3.835 3.960 -0.220 0.000 0.223 52 G C -0.785 173.872 174.900 -0.405 0.000 1.434 52 G CA -1.017 43.915 45.100 -0.280 0.000 1.057 52 G HN -0.323 7.785 8.290 -0.304 0.000 0.570 53 V N -1.296 118.433 119.914 -0.309 0.000 2.673 53 V HA -0.176 3.808 4.120 -0.226 0.000 0.303 53 V C -1.237 174.677 176.094 -0.301 0.000 1.046 53 V CA 1.895 64.012 62.300 -0.305 0.000 1.126 53 V CB 0.919 32.529 31.823 -0.354 0.000 0.934 53 V HN 0.053 8.083 8.190 -0.267 0.000 0.487 54 C N 0.000 119.235 119.300 -0.109 0.000 2.653 54 C HA 0.000 4.659 4.460 0.332 0.000 0.325 54 C CA 0.000 59.092 59.018 0.124 0.000 1.963 54 C CB 0.000 27.729 27.740 -0.018 0.000 2.134 54 C HN 0.000 8.186 8.230 -0.074 0.000 0.568