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 2xf7_1_E DATA FIRST_RESID 3 DATA SEQUENCE ESLLYGYFLD SWLDGTASEE LLRVAVNAGD LTQEEADKIM SYPWGAWN 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.611 176.600 0.018 0.000 1.382 3 E CA 0.000 56.343 56.400 -0.095 0.000 0.976 3 E CB 0.000 29.658 29.700 -0.070 0.000 0.812 4 S N 1.552 117.295 115.700 0.072 0.000 2.573 4 S HA 0.095 4.690 4.470 0.208 0.000 0.277 4 S C 1.583 176.271 174.600 0.148 0.000 1.346 4 S CA -0.192 58.077 58.200 0.115 0.000 1.034 4 S CB 0.354 63.655 63.200 0.168 0.000 0.879 4 S HN 0.433 nan 8.310 nan 0.000 0.528 5 L N 1.785 123.073 121.223 0.108 0.000 2.081 5 L HA -0.156 4.308 4.340 0.208 0.000 0.212 5 L C 1.558 178.497 176.870 0.115 0.000 1.080 5 L CA 1.349 56.243 54.840 0.091 0.000 0.754 5 L CB -0.414 41.674 42.059 0.047 0.000 0.893 5 L HN 0.620 nan 8.230 nan 0.000 0.433 6 L N -1.899 119.420 121.223 0.161 0.000 2.629 6 L HA -0.057 4.408 4.340 0.208 0.000 0.230 6 L C 1.981 179.043 176.870 0.319 0.000 1.151 6 L CA -0.267 54.677 54.840 0.173 0.000 0.924 6 L CB -0.390 41.774 42.059 0.176 0.000 1.137 6 L HN 0.168 nan 8.230 nan 0.000 0.457 7 Y N 1.519 121.937 120.300 0.196 0.000 2.097 7 Y HA -0.241 4.432 4.550 0.204 0.000 0.282 7 Y C 2.286 178.278 175.900 0.152 0.000 1.152 7 Y CA 1.909 60.120 58.100 0.184 0.000 1.136 7 Y CB -0.359 38.164 38.460 0.106 0.000 0.975 7 Y HN 0.149 nan 8.280 nan 0.000 0.498 8 G N -1.438 107.426 108.800 0.106 0.000 2.422 8 G HA2 -0.352 3.733 3.960 0.208 0.000 0.218 8 G HA3 -0.352 3.733 3.960 0.208 0.000 0.218 8 G C 1.583 176.462 174.900 -0.035 0.000 1.146 8 G CA 0.921 46.019 45.100 -0.002 0.000 0.769 8 G HN 0.594 nan 8.290 nan 0.000 0.547 9 Y N 0.715 120.932 120.300 -0.137 0.000 2.128 9 Y HA -0.096 4.582 4.550 0.213 0.000 0.284 9 Y C 2.323 178.048 175.900 -0.291 0.000 1.154 9 Y CA 1.646 59.598 58.100 -0.247 0.000 1.149 9 Y CB -0.309 37.923 38.460 -0.380 0.000 0.976 9 Y HN 0.156 nan 8.280 nan 0.000 0.505 10 F N -0.810 119.108 119.950 -0.053 0.000 2.206 10 F HA -0.122 4.527 4.527 0.202 0.000 0.298 10 F C 2.158 177.816 175.800 -0.236 0.000 1.090 10 F CA 1.088 58.999 58.000 -0.148 0.000 1.323 10 F CB -1.021 37.951 39.000 -0.046 0.000 1.028 10 F HN 0.172 nan 8.300 nan 0.000 0.492 11 L N 0.626 121.705 121.223 -0.239 0.000 2.046 11 L HA -0.224 4.241 4.340 0.208 0.000 0.208 11 L C 1.933 178.656 176.870 -0.245 0.000 1.077 11 L CA 2.110 56.724 54.840 -0.377 0.000 0.747 11 L CB -1.079 40.589 42.059 -0.652 0.000 0.896 11 L HN 0.156 nan 8.230 nan 0.000 0.432 12 D N -1.266 119.017 120.400 -0.195 0.000 2.144 12 D HA -0.201 4.563 4.640 0.208 0.000 0.199 12 D C 2.249 178.456 176.300 -0.154 0.000 0.984 12 D CA 1.393 55.325 54.000 -0.113 0.000 0.834 12 D CB -0.046 40.729 40.800 -0.042 0.000 0.955 12 D HN 0.555 nan 8.370 nan 0.000 0.465 13 S N -0.781 114.804 115.700 -0.192 0.000 2.423 13 S HA -0.151 4.444 4.470 0.208 0.000 0.231 13 S C 2.111 176.696 174.600 -0.026 0.000 1.014 13 S CA 0.388 58.501 58.200 -0.144 0.000 0.965 13 S CB -0.994 62.096 63.200 -0.184 0.000 0.785 13 S HN 0.578 nan 8.310 nan 0.000 0.495 14 W N 2.218 123.415 121.300 -0.171 0.000 2.407 14 W HA 0.057 4.822 4.660 0.175 0.000 0.305 14 W C 1.631 177.949 176.519 -0.336 0.000 1.196 14 W CA 0.611 57.892 57.345 -0.108 0.000 1.311 14 W CB -0.341 29.081 29.460 -0.064 0.000 1.135 14 W HN 0.319 nan 8.180 nan 0.000 0.514 15 L N 1.351 122.369 121.223 -0.340 0.000 2.131 15 L HA -0.245 4.219 4.340 0.208 0.000 0.210 15 L C 2.004 178.391 176.870 -0.805 0.000 1.092 15 L CA 1.996 56.353 54.840 -0.805 0.000 0.759 15 L CB -0.902 40.302 42.059 -1.425 0.000 0.903 15 L HN -0.019 nan 8.230 nan 0.000 0.435 16 D N -0.808 119.301 120.400 -0.484 0.000 2.340 16 D HA 0.036 4.800 4.640 0.208 0.000 0.220 16 D C 1.434 177.462 176.300 -0.453 0.000 1.039 16 D CA 0.667 54.507 54.000 -0.265 0.000 0.866 16 D CB 0.103 40.905 40.800 0.002 0.000 0.913 16 D HN 0.213 nan 8.370 nan 0.000 0.523 17 G N 0.087 108.417 108.800 -0.783 0.000 2.148 17 G HA2 -0.356 3.728 3.960 0.208 0.000 0.254 17 G HA3 -0.356 3.728 3.960 0.208 0.000 0.254 17 G C 1.094 175.720 174.900 -0.457 0.000 0.981 17 G CA 1.086 45.452 45.100 -1.223 0.000 0.670 17 G HN 0.601 nan 8.290 nan 0.000 0.528 18 T N -2.707 111.726 114.554 -0.202 0.000 3.009 18 T HA 0.604 5.079 4.350 0.208 0.000 0.258 18 T C 1.418 176.192 174.700 0.123 0.000 1.063 18 T CA 1.531 63.619 62.100 -0.019 0.000 1.139 18 T CB 0.290 69.131 68.868 -0.046 0.000 0.890 18 T HN 1.615 nan 8.240 nan 0.000 0.471 19 A N 2.028 124.961 122.820 0.189 0.000 2.316 19 A HA 0.687 5.132 4.320 0.208 0.000 0.284 19 A C 0.558 178.396 177.584 0.425 0.000 1.115 19 A CA -0.530 51.693 52.037 0.311 0.000 0.812 19 A CB 0.670 19.902 19.000 0.387 0.000 1.064 19 A HN 0.641 nan 8.150 nan 0.000 0.489 20 S N 0.412 116.292 115.700 0.301 0.000 2.718 20 S HA 0.391 4.986 4.470 0.208 0.000 0.300 20 S C 0.825 175.607 174.600 0.303 0.000 1.117 20 S CA 0.112 58.427 58.200 0.191 0.000 1.002 20 S CB 1.284 64.524 63.200 0.067 0.000 1.092 20 S HN 0.831 nan 8.310 nan 0.000 0.542 21 E N 0.568 120.922 120.200 0.257 0.000 2.085 21 E HA -0.265 4.210 4.350 0.208 0.000 0.194 21 E C 1.774 178.406 176.600 0.054 0.000 0.994 21 E CA 1.637 58.132 56.400 0.159 0.000 0.801 21 E CB -0.253 29.498 29.700 0.086 0.000 0.743 21 E HN 0.825 nan 8.360 nan 0.000 0.453 22 E N 0.278 120.501 120.200 0.039 0.000 2.058 22 E HA -0.223 4.251 4.350 0.208 0.000 0.194 22 E C 2.212 178.822 176.600 0.017 0.000 0.997 22 E CA 1.135 57.544 56.400 0.016 0.000 0.801 22 E CB -0.174 29.535 29.700 0.015 0.000 0.746 22 E HN 0.359 nan 8.360 nan 0.000 0.450 23 L N 1.059 122.314 121.223 0.053 0.000 2.046 23 L HA -0.194 4.270 4.340 0.208 0.000 0.208 23 L C 2.369 179.209 176.870 -0.050 0.000 1.077 23 L CA 1.428 56.299 54.840 0.053 0.000 0.747 23 L CB -0.616 41.526 42.059 0.139 0.000 0.896 23 L HN 0.341 nan 8.230 nan 0.000 0.432 24 L N -0.569 120.620 121.223 -0.057 0.000 2.042 24 L HA -0.243 4.222 4.340 0.208 0.000 0.210 24 L C 2.807 179.558 176.870 -0.197 0.000 1.076 24 L CA 1.270 55.986 54.840 -0.208 0.000 0.749 24 L CB -0.562 41.391 42.059 -0.177 0.000 0.893 24 L HN 0.285 nan 8.230 nan 0.000 0.432 25 R N -0.549 119.885 120.500 -0.110 0.000 2.115 25 R HA -0.088 4.377 4.340 0.208 0.000 0.230 25 R C 2.254 178.505 176.300 -0.082 0.000 1.111 25 R CA 0.932 56.979 56.100 -0.089 0.000 0.976 25 R CB -0.428 29.839 30.300 -0.055 0.000 0.870 25 R HN 0.195 nan 8.270 nan 0.000 0.445 26 V N 1.248 121.121 119.914 -0.070 0.000 2.343 26 V HA -0.257 3.988 4.120 0.208 0.000 0.247 26 V C 2.480 178.526 176.094 -0.080 0.000 1.051 26 V CA 2.017 64.288 62.300 -0.048 0.000 1.036 26 V CB -0.675 31.141 31.823 -0.011 0.000 0.654 26 V HN 0.392 nan 8.190 nan 0.000 0.451 27 A N -0.357 122.352 122.820 -0.185 0.000 1.933 27 A HA -0.144 4.301 4.320 0.208 0.000 0.218 27 A C 2.393 179.878 177.584 -0.164 0.000 1.175 27 A CA 1.962 53.839 52.037 -0.267 0.000 0.628 27 A CB -0.609 17.905 19.000 -0.810 0.000 0.814 27 A HN 0.337 nan 8.150 nan 0.000 0.444 28 V N 0.773 120.596 119.914 -0.152 0.000 2.295 28 V HA -0.266 3.979 4.120 0.208 0.000 0.246 28 V C 2.448 178.512 176.094 -0.050 0.000 1.049 28 V CA 2.349 64.597 62.300 -0.087 0.000 1.024 28 V CB -1.055 30.720 31.823 -0.081 0.000 0.648 28 V HN 0.719 nan 8.190 nan 0.000 0.447 29 N N 0.561 119.233 118.700 -0.047 0.000 2.149 29 N HA -0.137 4.728 4.740 0.208 0.000 0.188 29 N C 1.560 177.062 175.510 -0.013 0.000 1.019 29 N CA 1.579 54.613 53.050 -0.025 0.000 0.857 29 N CB -0.286 38.187 38.487 -0.022 0.000 0.997 29 N HN 0.450 nan 8.380 nan 0.000 0.426 30 A N -0.988 121.825 122.820 -0.012 0.000 2.167 30 A HA 0.321 4.765 4.320 0.208 0.000 0.214 30 A C 1.572 179.164 177.584 0.014 0.000 1.151 30 A CA 0.958 53.000 52.037 0.008 0.000 0.735 30 A CB -0.691 18.323 19.000 0.024 0.000 0.802 30 A HN 0.501 nan 8.150 nan 0.000 0.467 31 G N -0.741 108.062 108.800 0.005 0.000 2.143 31 G HA2 -0.242 3.843 3.960 0.208 0.000 0.249 31 G HA3 -0.242 3.843 3.960 0.208 0.000 0.249 31 G C 0.363 175.285 174.900 0.036 0.000 0.981 31 G CA 0.574 45.682 45.100 0.014 0.000 0.665 31 G HN 0.436 nan 8.290 nan 0.000 0.528 32 D N -0.274 120.154 120.400 0.046 0.000 2.333 32 D HA 0.229 4.994 4.640 0.208 0.000 0.208 32 D C 1.326 177.702 176.300 0.127 0.000 0.984 32 D CA 0.746 54.816 54.000 0.118 0.000 0.873 32 D CB 0.517 41.443 40.800 0.210 0.000 0.935 32 D HN 0.502 nan 8.370 nan 0.000 0.521 33 L N -0.290 120.949 121.223 0.028 0.000 2.376 33 L HA 0.293 4.758 4.340 0.208 0.000 0.258 33 L C 0.228 177.106 176.870 0.013 0.000 1.013 33 L CA -0.846 54.018 54.840 0.040 0.000 0.822 33 L CB 2.357 44.385 42.059 -0.051 0.000 1.388 33 L HN -0.193 nan 8.230 nan 0.000 0.413 34 T N -2.634 111.938 114.554 0.031 0.000 2.874 34 T HA 0.152 4.627 4.350 0.208 0.000 0.281 34 T C 0.557 175.251 174.700 -0.011 0.000 0.994 34 T CA -0.408 61.695 62.100 0.005 0.000 1.015 34 T CB 1.723 70.593 68.868 0.003 0.000 1.028 34 T HN 0.596 nan 8.240 nan 0.000 0.523 35 Q N 0.394 120.181 119.800 -0.021 0.000 2.096 35 Q HA -0.163 4.302 4.340 0.208 0.000 0.204 35 Q C 2.146 178.130 176.000 -0.026 0.000 0.982 35 Q CA 2.314 58.098 55.803 -0.032 0.000 0.850 35 Q CB -0.492 28.228 28.738 -0.030 0.000 0.901 35 Q HN 0.933 nan 8.270 nan 0.000 0.422 36 E N -0.279 119.911 120.200 -0.017 0.000 2.085 36 E HA -0.241 4.234 4.350 0.208 0.000 0.194 36 E C 1.724 178.329 176.600 0.008 0.000 0.994 36 E CA 1.377 57.769 56.400 -0.013 0.000 0.801 36 E CB -0.032 29.656 29.700 -0.019 0.000 0.743 36 E HN 0.540 nan 8.360 nan 0.000 0.453 37 E N -0.053 120.168 120.200 0.034 0.000 2.077 37 E HA -0.192 4.283 4.350 0.208 0.000 0.193 37 E C 2.042 178.717 176.600 0.125 0.000 0.989 37 E CA 0.913 57.402 56.400 0.148 0.000 0.800 37 E CB -0.141 29.697 29.700 0.229 0.000 0.746 37 E HN 0.359 nan 8.360 nan 0.000 0.452 38 A N 1.644 124.465 122.820 0.002 0.000 1.902 38 A HA -0.230 4.215 4.320 0.208 0.000 0.217 38 A C 1.682 179.180 177.584 -0.143 0.000 1.181 38 A CA 1.806 53.778 52.037 -0.108 0.000 0.623 38 A CB -0.381 18.540 19.000 -0.132 0.000 0.818 38 A HN 0.105 nan 8.150 nan 0.000 0.443 39 D N -0.171 120.180 120.400 -0.083 0.000 2.117 39 D HA -0.111 4.654 4.640 0.208 0.000 0.197 39 D C 1.954 178.220 176.300 -0.056 0.000 0.987 39 D CA 1.325 55.276 54.000 -0.080 0.000 0.829 39 D CB -0.256 40.517 40.800 -0.046 0.000 0.961 39 D HN 0.483 nan 8.370 nan 0.000 0.460 40 K N 0.258 120.667 120.400 0.016 0.000 2.026 40 K HA -0.056 4.389 4.320 0.208 0.000 0.208 40 K C 2.344 179.035 176.600 0.152 0.000 1.048 40 K CA 0.644 56.993 56.287 0.103 0.000 0.929 40 K CB -0.129 32.498 32.500 0.210 0.000 0.713 40 K HN 0.170 nan 8.250 nan 0.000 0.439 41 I N 1.104 121.687 120.570 0.022 0.000 2.208 41 I HA -0.286 4.008 4.170 0.208 0.000 0.245 41 I C 2.308 178.091 176.117 -0.556 0.000 1.097 41 I CA 1.333 62.494 61.300 -0.231 0.000 1.363 41 I CB -0.198 37.547 38.000 -0.425 0.000 1.051 41 I HN 0.192 nan 8.210 nan 0.000 0.413 42 M N 0.158 119.376 119.600 -0.637 0.000 2.632 42 M HA -0.105 4.500 4.480 0.208 0.000 0.256 42 M C 2.271 178.501 176.300 -0.117 0.000 1.080 42 M CA 1.219 56.099 55.300 -0.700 0.000 1.084 42 M CB -0.415 31.878 32.600 -0.511 0.000 1.439 42 M HN 0.351 nan 8.290 nan 0.000 0.509 43 S N -0.826 114.857 115.700 -0.029 0.000 2.489 43 S HA -0.011 4.583 4.470 0.208 0.000 0.228 43 S C 0.509 175.147 174.600 0.065 0.000 0.995 43 S CA -0.063 58.146 58.200 0.015 0.000 0.934 43 S CB -0.278 62.891 63.200 -0.052 0.000 0.771 43 S HN 0.378 nan 8.310 nan 0.000 0.522 44 Y N 2.924 123.274 120.300 0.083 0.000 2.298 44 Y HA 0.439 5.065 4.550 0.126 0.000 0.329 44 Y C -2.161 173.964 175.900 0.374 0.000 1.293 44 Y CA -2.370 55.835 58.100 0.175 0.000 1.388 44 Y CB 0.447 38.997 38.460 0.150 0.000 1.309 44 Y HN 0.107 nan 8.280 nan 0.000 0.544 45 P HA -0.078 nan 4.420 nan 0.000 0.276 45 P C -0.911 176.472 177.300 0.139 0.000 1.253 45 P CA -0.240 63.009 63.100 0.249 0.000 0.766 45 P CB 0.187 31.955 31.700 0.114 0.000 0.845 46 W N 4.611 125.796 121.300 -0.192 0.000 2.322 46 W HA 0.343 5.128 4.660 0.208 0.000 0.328 46 W C 1.111 177.333 176.519 -0.494 0.000 1.395 46 W CA 2.037 58.884 57.345 -0.830 0.000 1.267 46 W CB -0.013 28.821 29.460 -1.044 0.000 1.259 46 W HN 0.840 nan 8.180 nan 0.000 0.560 47 G N 3.836 111.955 108.800 -1.135 0.000 2.153 47 G HA2 -0.328 3.757 3.960 0.208 0.000 0.252 47 G HA3 -0.328 3.757 3.960 0.208 0.000 0.252 47 G C 1.019 175.646 174.900 -0.455 0.000 0.994 47 G CA 0.360 44.886 45.100 -0.957 0.000 0.698 47 G HN 1.338 nan 8.290 nan 0.000 0.521 48 A N -0.218 122.383 122.820 -0.365 0.000 1.917 48 A HA -0.082 4.363 4.320 0.208 0.000 0.219 48 A C 2.090 179.719 177.584 0.075 0.000 1.182 48 A CA 2.020 53.965 52.037 -0.153 0.000 0.633 48 A CB -0.795 18.083 19.000 -0.202 0.000 0.819 48 A HN 0.885 nan 8.150 nan 0.000 0.448 49 W N -0.741 120.480 121.300 -0.132 0.000 2.387 49 W HA -0.091 4.639 4.660 0.118 0.000 0.272 49 W C 0.724 177.171 176.519 -0.121 0.000 1.224 49 W CA 0.137 57.414 57.345 -0.113 0.000 1.210 49 W CB -0.208 29.178 29.460 -0.124 0.000 1.125 49 W HN 0.405 nan 8.180 nan 0.000 0.572 50 N N 0.000 118.732 118.700 0.053 0.000 1.763 50 N HA 0.000 4.865 4.740 0.208 0.000 0.220 50 N CA 0.000 53.032 53.050 -0.030 0.000 0.885 50 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 50 N HN 0.000 nan 8.380 nan 0.000 0.667