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 3kxt_1_A DATA FIRST_RESID 5 DATA SEQUENCE MKPVKVKTPA GKEAELVPEK VWALAPKGRK GVKIGLFKDP ETGKYFRHKL DATA SEQUENCE PDDYPI 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 5 M HA 0.000 4.486 4.480 0.010 0.000 0.227 5 M C 0.000 176.355 176.300 0.091 0.000 1.140 5 M CA 0.000 55.336 55.300 0.060 0.000 0.988 5 M CB 0.000 32.677 32.600 0.129 0.000 1.302 6 K N 1.884 122.340 120.400 0.094 0.000 2.185 6 K HA 0.365 4.730 4.320 0.075 0.000 0.271 6 K C -2.103 174.637 176.600 0.235 0.000 1.013 6 K CA -2.260 54.095 56.287 0.114 0.000 0.943 6 K CB 0.124 32.648 32.500 0.039 0.000 0.998 6 K HN 0.165 8.430 8.250 0.024 0.000 0.468 7 P HA -0.141 4.525 4.420 0.178 -0.139 0.272 7 P C -1.055 176.359 177.300 0.190 0.000 1.223 7 P CA -0.227 62.971 63.100 0.164 0.000 0.784 7 P CB 0.519 32.278 31.700 0.099 0.000 0.923 8 V N 1.470 121.480 119.914 0.159 0.000 2.588 8 V HA 0.207 4.391 4.120 0.107 0.000 0.304 8 V C -0.775 175.291 176.094 -0.047 0.000 1.042 8 V CA -2.218 60.133 62.300 0.084 0.000 0.877 8 V CB 3.641 35.518 31.823 0.090 0.000 0.996 8 V HN 0.509 8.692 8.190 0.168 0.108 0.425 9 K N 8.138 128.503 120.400 -0.059 0.000 2.338 9 K HA 0.060 4.478 4.320 -0.107 -0.162 0.290 9 K C -0.221 176.233 176.600 -0.243 0.000 1.069 9 K CA 0.391 56.612 56.287 -0.109 0.000 0.941 9 K CB -0.418 32.053 32.500 -0.050 0.000 1.023 9 K HN 0.326 8.566 8.250 -0.017 0.000 0.477 10 V N -0.263 119.433 119.914 -0.364 0.000 3.102 10 V HA 0.458 4.107 4.120 -0.785 0.000 0.312 10 V C -2.435 173.450 176.094 -0.349 0.000 1.135 10 V CA -2.916 58.990 62.300 -0.656 0.000 1.022 10 V CB 3.922 35.103 31.823 -1.069 0.000 1.056 10 V HN 0.354 8.370 8.190 -0.290 0.000 0.436 11 K N 2.348 122.597 120.400 -0.253 0.000 2.185 11 K HA 0.343 4.740 4.320 -0.156 -0.171 0.269 11 K C 0.139 176.573 176.600 -0.277 0.000 0.987 11 K CA -1.259 54.938 56.287 -0.151 0.000 0.865 11 K CB 1.802 34.279 32.500 -0.039 0.000 1.090 11 K HN -0.229 7.896 8.250 -0.208 0.000 0.450 12 T N 3.635 117.969 114.554 -0.368 0.000 2.849 12 T HA 0.437 3.982 4.350 -1.341 0.000 0.284 12 T C 0.431 174.794 174.700 -0.562 0.000 1.004 12 T CA -2.875 58.795 62.100 -0.717 0.000 1.021 12 T CB -0.047 68.557 68.868 -0.439 0.000 1.013 12 T HN 0.346 8.426 8.240 -0.267 0.000 0.527 13 P HA -0.157 4.099 4.420 -0.273 0.000 0.220 13 P C -0.145 177.035 177.300 -0.200 0.000 1.148 13 P CA 1.680 64.580 63.100 -0.333 0.000 0.803 13 P CB -0.345 31.199 31.700 -0.260 0.000 0.782 14 A N -4.873 117.829 122.820 -0.197 0.000 2.119 14 A HA -0.067 4.196 4.320 -0.094 0.000 0.217 14 A C 0.687 178.207 177.584 -0.107 0.000 1.153 14 A CA 0.253 52.217 52.037 -0.120 0.000 0.692 14 A CB 0.003 18.944 19.000 -0.099 0.000 0.799 14 A HN -0.231 7.754 8.150 -0.243 0.019 0.458 15 G N -2.440 106.279 108.800 -0.135 0.000 2.135 15 G HA2 -0.235 3.705 3.960 -0.108 0.000 0.183 15 G HA3 -0.235 3.676 3.960 -0.082 0.000 0.183 15 G C -0.901 173.944 174.900 -0.091 0.000 1.004 15 G CA -0.264 44.774 45.100 -0.103 0.000 0.677 15 G HN -0.343 7.691 8.290 -0.179 0.149 0.512 16 K N 0.361 120.695 120.400 -0.109 0.000 2.207 16 K HA 0.279 4.557 4.320 -0.068 0.000 0.255 16 K C -1.058 175.485 176.600 -0.095 0.000 0.941 16 K CA -1.422 54.814 56.287 -0.085 0.000 0.825 16 K CB 1.876 34.333 32.500 -0.071 0.000 1.119 16 K HN -0.598 7.571 8.250 -0.136 0.000 0.430 17 E N 2.314 122.470 120.200 -0.073 0.000 2.259 17 E HA 0.499 4.993 4.350 -0.100 -0.205 0.281 17 E C -0.412 176.147 176.600 -0.068 0.000 1.027 17 E CA -0.056 56.297 56.400 -0.078 0.000 0.838 17 E CB 0.554 30.219 29.700 -0.057 0.000 1.066 17 E HN 0.254 8.578 8.360 -0.060 0.000 0.401 18 A N 5.450 128.219 122.820 -0.084 0.000 2.486 18 A HA 0.269 4.565 4.320 -0.040 0.000 0.300 18 A C -2.152 175.393 177.584 -0.065 0.000 1.048 18 A CA -0.937 51.067 52.037 -0.056 0.000 0.696 18 A CB 2.790 21.767 19.000 -0.038 0.000 1.278 18 A HN 0.476 8.557 8.150 -0.114 0.000 0.405 19 E N 2.834 123.017 120.200 -0.029 0.000 2.105 19 E HA 0.201 4.737 4.350 -0.029 -0.204 0.285 19 E C -0.832 175.783 176.600 0.026 0.000 1.055 19 E CA -0.357 56.038 56.400 -0.009 0.000 0.843 19 E CB 0.374 30.080 29.700 0.011 0.000 1.067 19 E HN 0.217 8.567 8.360 -0.017 0.000 0.398 20 L N 5.193 126.446 121.223 0.049 0.000 2.381 20 L HA 0.404 4.810 4.340 0.110 0.000 0.268 20 L C -0.939 176.076 176.870 0.241 0.000 0.997 20 L CA -1.491 53.432 54.840 0.138 0.000 0.818 20 L CB 3.821 45.985 42.059 0.175 0.000 1.310 20 L HN 0.336 8.579 8.230 0.021 0.000 0.416 21 V N 3.892 123.911 119.914 0.175 0.000 2.488 21 V HA 0.143 4.360 4.120 0.163 0.000 0.277 21 V C -1.202 174.914 176.094 0.036 0.000 1.046 21 V CA -1.986 60.393 62.300 0.133 0.000 0.986 21 V CB 0.228 32.100 31.823 0.081 0.000 0.989 21 V HN 0.397 8.667 8.190 0.133 0.000 0.475 22 P HA 0.110 4.008 4.420 -0.987 -0.070 0.274 22 P C -1.075 176.054 177.300 -0.286 0.000 1.231 22 P CA -0.867 61.835 63.100 -0.663 0.000 0.790 22 P CB 0.841 31.953 31.700 -0.980 0.000 0.951 23 E N 1.570 121.623 120.200 -0.244 0.000 2.158 23 E HA -0.232 4.095 4.350 -0.038 0.000 0.191 23 E C -0.339 176.236 176.600 -0.042 0.000 0.982 23 E CA 1.527 57.886 56.400 -0.069 0.000 0.823 23 E CB 0.760 30.480 29.700 0.033 0.000 0.766 23 E HN 0.182 8.351 8.360 -0.318 0.000 0.468 24 K N -2.741 117.624 120.400 -0.058 0.000 2.542 24 K HA 0.199 4.560 4.320 0.068 0.000 0.259 24 K C -2.827 173.845 176.600 0.120 0.000 0.932 24 K CA -0.862 55.472 56.287 0.079 0.000 0.820 24 K CB 2.723 35.307 32.500 0.140 0.000 1.345 24 K HN -0.875 7.283 8.250 -0.153 0.000 0.432 25 V N -1.270 118.766 119.914 0.204 0.000 3.007 25 V HA 1.059 5.307 4.120 -0.085 -0.179 0.311 25 V C -1.611 174.701 176.094 0.363 0.000 1.120 25 V CA -3.878 58.491 62.300 0.115 0.000 0.980 25 V CB 3.111 34.940 31.823 0.010 0.000 1.033 25 V HN -0.026 8.289 8.190 0.208 0.000 0.429 26 W N 1.713 123.002 121.300 -0.017 0.000 3.059 26 W HA 0.334 5.002 4.660 0.013 0.000 0.329 26 W C -2.910 173.616 176.519 0.012 0.000 1.246 26 W CA -1.050 56.296 57.345 0.001 0.000 1.190 26 W CB 1.726 31.178 29.460 -0.012 0.000 1.423 26 W HN 0.283 8.270 8.180 -0.322 0.000 0.571 27 A N 0.326 123.264 122.820 0.196 0.000 2.331 27 A HA 0.388 4.822 4.320 -0.008 -0.118 0.283 27 A C -1.472 176.210 177.584 0.163 0.000 1.142 27 A CA -0.692 51.397 52.037 0.087 0.000 0.812 27 A CB 0.978 20.032 19.000 0.091 0.000 1.074 27 A HN 0.233 8.543 8.150 0.266 0.000 0.497 28 L N 4.974 126.232 121.223 0.059 0.000 2.366 28 L HA 0.323 4.776 4.340 0.187 0.000 0.266 28 L C -2.433 174.473 176.870 0.059 0.000 1.010 28 L CA -0.144 54.760 54.840 0.106 0.000 0.879 28 L CB 2.204 44.299 42.059 0.059 0.000 1.228 28 L HN 0.434 8.659 8.230 -0.009 0.000 0.439 29 A N 5.812 128.672 122.820 0.068 0.000 2.459 29 A HA 0.406 4.747 4.320 0.035 0.000 0.296 29 A C -2.555 175.055 177.584 0.043 0.000 1.039 29 A CA -1.747 50.316 52.037 0.044 0.000 0.698 29 A CB 1.309 20.331 19.000 0.037 0.000 1.261 29 A HN 0.009 8.210 8.150 0.085 0.000 0.405 30 P HA 0.126 4.564 4.420 0.030 0.000 0.272 30 P C -1.057 176.257 177.300 0.025 0.000 1.230 30 P CA -1.095 62.022 63.100 0.028 0.000 0.788 30 P CB 0.614 32.328 31.700 0.022 0.000 0.949 31 K N 1.216 121.629 120.400 0.022 0.000 2.484 31 K HA -0.301 4.031 4.320 0.021 0.000 0.280 31 K C 1.407 178.017 176.600 0.016 0.000 1.013 31 K CA 1.375 57.673 56.287 0.019 0.000 1.029 31 K CB -0.070 32.439 32.500 0.016 0.000 0.902 31 K HN 0.138 8.401 8.250 0.021 0.000 0.481 32 G N 2.648 111.457 108.800 0.016 0.000 2.184 32 G HA2 -0.309 3.659 3.960 0.013 0.000 0.264 32 G HA3 -0.309 3.658 3.960 0.012 0.000 0.264 32 G C -0.502 174.406 174.900 0.013 0.000 0.975 32 G CA 0.300 45.408 45.100 0.013 0.000 0.642 32 G HN 0.452 8.752 8.290 0.017 0.000 0.536 33 R N -0.435 120.074 120.500 0.015 0.000 2.854 33 R HA 0.234 4.582 4.340 0.012 0.000 0.271 33 R C -1.239 175.070 176.300 0.015 0.000 0.996 33 R CA -1.305 54.803 56.100 0.014 0.000 0.961 33 R CB 2.299 32.607 30.300 0.013 0.000 1.182 33 R HN -0.511 7.719 8.270 0.017 0.050 0.479 34 K N 1.863 122.270 120.400 0.013 0.000 2.270 34 K HA -0.030 4.299 4.320 0.015 0.000 0.276 34 K C -0.331 176.276 176.600 0.012 0.000 1.023 34 K CA 0.272 56.567 56.287 0.013 0.000 0.955 34 K CB 0.500 33.007 32.500 0.010 0.000 0.975 34 K HN 0.277 8.534 8.250 0.011 0.000 0.471 35 G N 2.151 110.959 108.800 0.012 0.000 3.264 35 G HA2 0.502 4.467 3.960 0.007 0.000 0.168 35 G HA3 0.502 4.635 3.960 0.014 -0.165 0.168 35 G C -1.801 173.098 174.900 -0.002 0.000 1.145 35 G CA -0.545 44.560 45.100 0.008 0.000 0.855 35 G HN -0.083 8.215 8.290 0.013 0.000 0.629 36 V N -6.532 113.372 119.914 -0.016 0.000 3.158 36 V HA 0.545 4.650 4.120 -0.025 0.000 0.311 36 V C -1.321 174.732 176.094 -0.068 0.000 1.181 36 V CA -3.672 58.605 62.300 -0.038 0.000 1.054 36 V CB 3.417 35.208 31.823 -0.054 0.000 1.085 36 V HN 0.118 8.299 8.190 -0.014 0.000 0.446 37 K N -0.136 120.208 120.400 -0.093 0.000 2.221 37 K HA 0.569 4.917 4.320 -0.178 -0.135 0.258 37 K C -1.164 175.270 176.600 -0.276 0.000 0.944 37 K CA -0.890 55.302 56.287 -0.158 0.000 0.823 37 K CB 2.445 34.905 32.500 -0.067 0.000 1.113 37 K HN 0.355 8.560 8.250 -0.074 0.000 0.431 38 I N 2.083 122.321 120.570 -0.553 0.000 2.569 38 I HA 0.490 4.549 4.170 -0.415 -0.138 0.296 38 I C -0.983 174.611 176.117 -0.871 0.000 1.028 38 I CA -2.971 57.905 61.300 -0.707 0.000 1.082 38 I CB 2.898 40.295 38.000 -1.004 0.000 1.264 38 I HN 0.534 8.327 8.210 -0.696 0.000 0.429 39 G N 3.227 111.721 108.800 -0.510 0.000 2.453 39 G HA2 0.705 4.461 3.960 -0.613 0.000 0.323 39 G HA3 0.705 4.276 3.960 -0.647 0.000 0.323 39 G C -3.105 171.527 174.900 -0.448 0.000 1.198 39 G CA -1.821 42.932 45.100 -0.579 0.000 0.959 39 G HN 0.424 8.573 8.290 -0.235 0.000 0.482 40 L N 1.580 122.569 121.223 -0.390 0.000 2.272 40 L HA 0.495 4.939 4.340 -0.028 -0.121 0.289 40 L C -2.420 174.166 176.870 -0.473 0.000 1.032 40 L CA -1.081 53.666 54.840 -0.154 0.000 0.810 40 L CB 1.662 43.798 42.059 0.127 0.000 1.205 40 L HN 0.141 8.175 8.230 -0.327 0.000 0.422 41 F N 5.572 125.311 119.950 -0.352 0.000 2.579 41 F HA 0.383 4.729 4.527 -0.302 0.000 0.324 41 F C -1.420 174.092 175.800 -0.480 0.000 1.058 41 F CA -1.610 56.064 58.000 -0.543 0.000 0.944 41 F CB 4.292 42.605 39.000 -1.145 0.000 1.245 41 F HN 0.812 8.994 8.300 -0.197 0.000 0.477 42 K N 0.788 121.098 120.400 -0.149 0.000 2.376 42 K HA 0.189 4.450 4.320 -0.329 -0.139 0.257 42 K C -1.510 175.129 176.600 0.065 0.000 0.939 42 K CA -1.768 54.366 56.287 -0.255 0.000 0.809 42 K CB 2.577 34.761 32.500 -0.526 0.000 1.121 42 K HN 0.363 8.583 8.250 -0.050 0.000 0.425 43 D N 6.948 127.483 120.400 0.225 0.000 2.401 43 D HA 0.152 4.986 4.640 0.323 0.000 0.254 43 D C 0.353 176.693 176.300 0.067 0.000 1.192 43 D CA -1.713 52.422 54.000 0.226 0.000 0.885 43 D CB 1.557 42.442 40.800 0.141 0.000 1.147 43 D HN 0.049 8.552 8.370 0.222 0.000 0.478 44 P HA -0.025 4.401 4.420 0.011 0.000 0.223 44 P C 0.112 177.416 177.300 0.007 0.000 1.151 44 P CA 1.473 64.587 63.100 0.022 0.000 0.787 44 P CB 0.336 32.053 31.700 0.027 0.000 0.788 45 E N -2.571 117.633 120.200 0.006 0.000 2.201 45 E HA 0.026 4.374 4.350 -0.002 0.000 0.193 45 E C 1.363 177.961 176.600 -0.004 0.000 0.957 45 E CA 1.149 57.547 56.400 -0.002 0.000 0.858 45 E CB 0.801 30.495 29.700 -0.009 0.000 0.816 45 E HN -0.044 8.552 8.360 0.011 -0.229 0.475 46 T N -5.890 108.663 114.554 -0.002 0.000 3.015 46 T HA 0.153 4.503 4.350 -0.000 0.000 0.250 46 T C 1.582 176.283 174.700 0.002 0.000 1.057 46 T CA 0.024 62.124 62.100 0.001 0.000 1.066 46 T CB 1.867 70.735 68.868 0.000 0.000 0.959 46 T HN -0.599 7.844 8.240 0.002 -0.202 0.488 47 G N 2.725 111.518 108.800 -0.012 0.000 2.179 47 G HA2 -0.467 3.442 3.960 -0.085 0.000 0.260 47 G HA3 -0.467 3.476 3.960 -0.028 0.000 0.260 47 G C -1.151 173.712 174.900 -0.060 0.000 0.977 47 G CA -0.093 44.978 45.100 -0.048 0.000 0.641 47 G HN -0.183 8.101 8.290 -0.010 0.000 0.533 48 K N 1.058 121.468 120.400 0.017 0.000 2.368 48 K HA 0.010 4.397 4.320 0.113 0.000 0.282 48 K C -0.410 176.285 176.600 0.158 0.000 1.035 48 K CA 0.053 56.398 56.287 0.097 0.000 0.973 48 K CB 1.024 33.590 32.500 0.111 0.000 0.957 48 K HN -0.723 7.484 8.250 0.030 0.061 0.474 49 Y N 3.872 124.294 120.300 0.203 0.000 2.309 49 Y HA 0.515 5.357 4.550 0.174 -0.187 0.327 49 Y C 0.528 176.624 175.900 0.326 0.000 1.172 49 Y CA 0.257 58.476 58.100 0.198 0.000 1.280 49 Y CB 1.290 39.814 38.460 0.106 0.000 1.234 49 Y HN 0.098 8.599 8.280 0.369 0.000 0.512 50 F N 0.006 120.148 119.950 0.319 0.000 2.654 50 F HA 0.501 5.160 4.527 0.220 0.000 0.308 50 F C -2.555 173.437 175.800 0.319 0.000 1.108 50 F CA -1.815 56.336 58.000 0.251 0.000 0.957 50 F CB 2.698 41.798 39.000 0.166 0.000 1.309 50 F HN 0.670 9.048 8.300 0.129 0.000 0.446 51 R N 1.065 121.773 120.500 0.347 0.000 2.573 51 R HA 0.789 5.460 4.340 0.208 -0.207 0.272 51 R C -0.570 175.956 176.300 0.377 0.000 1.009 51 R CA -1.315 54.941 56.100 0.260 0.000 1.059 51 R CB 2.222 32.626 30.300 0.173 0.000 1.112 51 R HN 0.355 8.846 8.270 0.369 0.000 0.517 52 H N 1.558 120.741 119.070 0.189 0.000 3.079 52 H HA 0.108 4.729 4.556 0.108 0.000 0.356 52 H C -2.226 173.124 175.328 0.037 0.000 1.221 52 H CA -0.496 55.629 56.048 0.129 0.000 1.185 52 H CB 3.567 33.368 29.762 0.065 0.000 1.882 52 H HN 0.228 8.686 8.280 0.297 0.000 0.543 53 K N 4.285 124.632 120.400 -0.088 0.000 2.414 53 K HA 0.116 4.552 4.320 -0.085 -0.167 0.272 53 K C -1.128 175.540 176.600 0.112 0.000 0.993 53 K CA 0.998 57.262 56.287 -0.039 0.000 0.964 53 K CB 0.741 33.174 32.500 -0.113 0.000 0.925 53 K HN 0.171 8.183 8.250 -0.397 0.000 0.487 54 L N 3.833 125.049 121.223 -0.012 0.000 2.334 54 L HA 0.439 4.764 4.340 -0.025 0.000 0.270 54 L C -2.283 174.596 176.870 0.015 0.000 1.018 54 L CA -2.978 51.831 54.840 -0.052 0.000 0.811 54 L CB 0.685 42.601 42.059 -0.239 0.000 1.271 54 L HN -0.105 8.087 8.230 -0.065 0.000 0.443 55 P HA 0.048 4.511 4.420 0.070 0.000 0.268 55 P C -0.401 176.960 177.300 0.102 0.000 1.208 55 P CA -0.215 62.943 63.100 0.097 0.000 0.777 55 P CB 0.660 32.446 31.700 0.143 0.000 0.875 56 D N 0.244 120.685 120.400 0.069 0.000 2.219 56 D HA -0.311 4.358 4.640 0.048 0.000 0.205 56 D C 0.831 177.174 176.300 0.072 0.000 0.970 56 D CA 3.219 57.253 54.000 0.056 0.000 0.851 56 D CB -0.148 40.673 40.800 0.035 0.000 0.943 56 D HN 0.383 8.788 8.370 0.058 0.000 0.488 57 D N -4.668 115.781 120.400 0.081 0.000 2.328 57 D HA -0.160 4.510 4.640 0.049 0.000 0.221 57 D C -0.367 175.981 176.300 0.080 0.000 1.072 57 D CA -0.503 53.535 54.000 0.064 0.000 0.850 57 D CB -1.113 39.710 40.800 0.039 0.000 0.922 57 D HN -0.055 8.339 8.370 0.084 0.026 0.516 58 Y N 3.641 123.947 120.300 0.010 0.000 2.526 58 Y HA -0.080 4.479 4.550 0.014 0.000 0.330 58 Y C -2.032 173.873 175.900 0.008 0.000 1.156 58 Y CA -0.905 57.202 58.100 0.012 0.000 1.419 58 Y CB 0.639 39.108 38.460 0.014 0.000 1.250 58 Y HN -0.563 7.706 8.280 0.249 0.161 0.540 59 P HA 0.006 4.384 4.420 -0.070 0.000 0.271 59 P C -1.809 175.507 177.300 0.027 0.000 1.233 59 P CA 0.386 63.394 63.100 -0.153 0.000 0.764 59 P CB 0.198 31.743 31.700 -0.257 0.000 0.825 60 I N 0.000 120.619 120.570 0.081 0.000 0.000 60 I HA 0.000 4.268 4.170 0.164 0.000 0.000 60 I CA 0.000 61.370 61.300 0.117 0.000 0.000 60 I CB 0.000 38.069 38.000 0.116 0.000 0.000 60 I HN 0.000 8.246 8.210 0.060 0.000 0.000