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 1uhc_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSEA EGNQVYFAVY TFKARNPNEL SVSANQKLKI LEFKDVTGNT DATA SEQUENCE EWWLAEVNGK KGYVPSNYIR KTESGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 1 G C 0.000 174.904 174.900 0.006 0.000 0.946 1 G CA 0.000 45.104 45.100 0.006 0.000 0.502 2 S N 0.937 116.641 115.700 0.006 0.000 3.590 2 S HA -0.094 4.379 4.470 0.005 0.000 0.527 2 S C -1.208 173.396 174.600 0.007 0.000 0.745 2 S CA 0.736 58.939 58.200 0.006 0.000 1.392 2 S CB -0.385 62.818 63.200 0.005 0.000 0.906 2 S HN 0.268 8.582 8.310 0.006 0.000 0.760 3 S N 0.628 116.333 115.700 0.007 0.000 2.565 3 S HA 0.370 4.845 4.470 0.008 0.000 0.269 3 S C 0.129 174.734 174.600 0.008 0.000 1.153 3 S CA -0.631 57.574 58.200 0.008 0.000 0.835 3 S CB 1.867 65.073 63.200 0.010 0.000 1.122 3 S HN 0.217 8.531 8.310 0.007 0.000 0.462 4 G N 0.955 109.760 108.800 0.009 0.000 2.606 4 G HA2 0.257 4.221 3.960 0.007 0.000 0.262 4 G HA3 0.257 4.222 3.960 0.008 0.000 0.262 4 G C -1.260 173.645 174.900 0.009 0.000 1.394 4 G CA -0.435 44.670 45.100 0.008 0.000 1.044 4 G HN -0.011 8.284 8.290 0.010 0.000 0.553 5 S N -1.830 113.875 115.700 0.008 0.000 2.593 5 S HA 0.243 4.719 4.470 0.010 0.000 0.297 5 S C -0.893 173.713 174.600 0.010 0.000 1.112 5 S CA -0.287 57.919 58.200 0.009 0.000 1.043 5 S CB 1.256 64.460 63.200 0.007 0.000 1.054 5 S HN -0.188 8.126 8.310 0.007 0.000 0.516 6 S N 1.420 117.127 115.700 0.011 0.000 2.533 6 S HA 0.173 4.649 4.470 0.009 0.000 0.271 6 S C -1.633 172.974 174.600 0.011 0.000 1.143 6 S CA 0.434 58.641 58.200 0.011 0.000 0.891 6 S CB 0.862 64.070 63.200 0.015 0.000 1.105 6 S HN 0.213 8.530 8.310 0.011 0.000 0.468 7 G N 3.107 111.912 108.800 0.008 0.000 2.270 7 G HA2 0.066 4.031 3.960 0.008 0.000 0.295 7 G HA3 0.066 4.030 3.960 0.006 0.000 0.295 7 G C -1.308 173.593 174.900 0.001 0.000 1.732 7 G CA 0.486 45.590 45.100 0.006 0.000 0.909 7 G HN 0.168 8.462 8.290 0.007 0.000 0.730 8 S N 0.949 116.647 115.700 -0.002 0.000 2.998 8 S HA 0.230 4.697 4.470 -0.006 0.000 0.208 8 S C 0.857 175.451 174.600 -0.009 0.000 0.876 8 S CA 0.550 58.746 58.200 -0.007 0.000 0.836 8 S CB 1.654 64.847 63.200 -0.012 0.000 0.817 8 S HN 0.548 8.857 8.310 -0.002 0.000 0.631 9 E N -0.070 120.123 120.200 -0.013 0.000 2.940 9 E HA 0.238 4.583 4.350 -0.009 0.000 0.203 9 E C -0.858 175.737 176.600 -0.009 0.000 0.995 9 E CA -0.107 56.286 56.400 -0.013 0.000 1.396 9 E CB 1.131 30.819 29.700 -0.020 0.000 1.310 9 E HN -0.053 8.298 8.360 -0.015 0.000 0.613 10 A N 1.616 124.428 122.820 -0.014 0.000 2.259 10 A HA 0.216 4.537 4.320 0.001 0.000 0.278 10 A C -1.120 176.467 177.584 0.006 0.000 1.107 10 A CA 0.272 52.306 52.037 -0.005 0.000 0.828 10 A CB 0.834 19.824 19.000 -0.016 0.000 1.111 10 A HN -0.366 7.771 8.150 -0.023 0.000 0.498 11 E N -2.680 117.530 120.200 0.017 0.000 2.449 11 E HA 0.278 4.641 4.350 0.021 0.000 0.278 11 E C -1.080 175.540 176.600 0.034 0.000 0.992 11 E CA -0.261 56.152 56.400 0.022 0.000 0.807 11 E CB 1.795 31.505 29.700 0.017 0.000 1.350 11 E HN 0.035 8.408 8.360 0.021 0.000 0.462 12 G N -0.113 108.710 108.800 0.038 0.000 2.525 12 G HA2 -0.162 3.822 3.960 0.040 0.000 0.685 12 G HA3 -0.162 3.830 3.960 0.055 0.000 0.685 12 G C -1.349 173.589 174.900 0.064 0.000 1.285 12 G CA -0.455 44.674 45.100 0.049 0.000 0.849 12 G HN 0.118 8.428 8.290 0.033 0.000 0.653 13 N N 2.049 120.788 118.700 0.065 0.000 2.508 13 N HA -0.004 4.777 4.740 0.068 0.000 0.253 13 N C -1.163 174.414 175.510 0.111 0.000 1.145 13 N CA 0.388 53.481 53.050 0.072 0.000 0.973 13 N CB 0.153 38.671 38.487 0.052 0.000 1.305 13 N HN 0.121 8.534 8.380 0.055 0.000 0.506 14 Q N 2.065 121.956 119.800 0.151 0.000 2.263 14 Q HA 0.243 4.723 4.340 0.232 0.000 0.262 14 Q C -1.681 174.488 176.000 0.282 0.000 0.984 14 Q CA -0.428 55.538 55.803 0.271 0.000 0.813 14 Q CB 2.768 31.735 28.738 0.382 0.000 1.299 14 Q HN -0.163 8.184 8.270 0.128 0.000 0.428 15 V N 4.090 124.151 119.914 0.246 0.000 2.443 15 V HA 0.275 4.558 4.120 0.272 0.000 0.272 15 V C -1.852 174.358 176.094 0.194 0.000 1.002 15 V CA -0.619 61.819 62.300 0.230 0.000 0.840 15 V CB 0.531 32.440 31.823 0.143 0.000 1.042 15 V HN 0.513 8.767 8.190 0.106 0.000 0.446 16 Y N 5.401 125.752 120.300 0.086 0.000 2.352 16 Y HA 0.407 4.982 4.550 -0.139 -0.109 0.326 16 Y C -0.984 174.958 175.900 0.069 0.000 1.166 16 Y CA -1.654 56.441 58.100 -0.007 0.000 1.182 16 Y CB 1.997 40.488 38.460 0.052 0.000 1.216 16 Y HN 0.061 8.720 8.280 0.632 0.000 0.474 17 F N -2.363 117.698 119.950 0.184 0.000 2.577 17 F HA 0.745 5.459 4.527 0.144 -0.100 0.318 17 F C -1.620 174.243 175.800 0.106 0.000 1.065 17 F CA -3.592 54.482 58.000 0.123 0.000 0.929 17 F CB 3.117 42.150 39.000 0.055 0.000 1.237 17 F HN 0.151 7.924 8.300 -0.878 0.000 0.468 18 A N -1.195 121.836 122.820 0.353 0.000 2.462 18 A HA 0.306 4.982 4.320 0.185 -0.245 0.243 18 A C 0.791 178.525 177.584 0.249 0.000 1.076 18 A CA -0.720 51.473 52.037 0.260 0.000 0.773 18 A CB 0.600 19.766 19.000 0.277 0.000 1.010 18 A HN 0.355 8.714 8.150 0.348 0.000 0.493 19 V N 3.865 123.799 119.914 0.033 0.000 2.323 19 V HA -0.289 3.753 4.120 -0.130 0.000 0.244 19 V C -0.247 175.509 176.094 -0.563 0.000 1.041 19 V CA 2.919 65.008 62.300 -0.352 0.000 1.025 19 V CB 0.472 31.900 31.823 -0.659 0.000 0.656 19 V HN -0.108 7.990 8.190 0.048 0.121 0.451 20 Y N -5.873 114.516 120.300 0.148 0.000 2.665 20 Y HA 0.223 4.851 4.550 0.130 0.000 0.336 20 Y C -1.323 174.746 175.900 0.282 0.000 1.085 20 Y CA -2.847 55.353 58.100 0.167 0.000 1.096 20 Y CB 2.760 41.274 38.460 0.090 0.000 1.301 20 Y HN -0.926 7.485 8.280 0.218 0.000 0.493 21 T N 3.445 118.241 114.554 0.403 0.000 2.750 21 T HA -0.176 4.287 4.350 0.294 0.064 0.286 21 T C -1.282 173.655 174.700 0.395 0.000 0.911 21 T CA 1.616 63.907 62.100 0.319 0.000 1.130 21 T CB -0.190 68.801 68.868 0.206 0.000 0.873 21 T HN 0.110 8.573 8.240 0.372 0.000 0.536 22 F N 9.976 130.054 119.950 0.213 0.000 2.440 22 F HA 0.332 4.935 4.527 0.128 0.000 0.328 22 F C -1.649 174.195 175.800 0.074 0.000 1.070 22 F CA -1.862 56.211 58.000 0.121 0.000 1.011 22 F CB 3.141 42.168 39.000 0.045 0.000 1.226 22 F HN 0.127 8.703 8.300 0.460 0.000 0.491 23 K N 2.772 122.561 120.400 -1.018 0.000 2.422 23 K HA 0.186 4.229 4.320 -0.462 0.000 0.251 23 K C -2.075 173.848 176.600 -1.129 0.000 0.933 23 K CA -1.748 54.084 56.287 -0.758 0.000 0.798 23 K CB 3.657 35.953 32.500 -0.339 0.000 1.238 23 K HN 0.048 7.423 8.250 -1.458 0.000 0.428 24 A N 2.259 124.751 122.820 -0.547 0.000 2.290 24 A HA 0.136 4.242 4.320 -0.356 0.000 0.310 24 A C 0.138 177.610 177.584 -0.186 0.000 1.202 24 A CA -0.650 51.199 52.037 -0.313 0.000 0.837 24 A CB 0.967 19.894 19.000 -0.121 0.000 1.139 24 A HN 0.358 8.302 8.150 -0.343 0.000 0.509 25 R N 1.381 121.809 120.500 -0.119 0.000 2.254 25 R HA 0.017 4.309 4.340 -0.081 0.000 0.193 25 R C -0.576 175.691 176.300 -0.054 0.000 0.929 25 R CA 0.146 56.204 56.100 -0.070 0.000 1.038 25 R CB 0.347 30.629 30.300 -0.030 0.000 1.009 25 R HN 0.643 8.864 8.270 -0.080 0.000 0.512 26 N N -1.070 117.593 118.700 -0.061 0.000 2.432 26 N HA 0.459 5.168 4.740 -0.052 0.000 0.292 26 N C -1.600 173.871 175.510 -0.066 0.000 1.193 26 N CA -2.158 50.853 53.050 -0.065 0.000 0.878 26 N CB 0.588 39.022 38.487 -0.089 0.000 1.252 26 N HN -0.578 7.763 8.380 -0.065 0.000 0.520 27 P HA 0.109 4.497 4.420 -0.053 0.000 0.229 27 P C -0.746 176.511 177.300 -0.071 0.000 1.160 27 P CA 1.359 64.425 63.100 -0.057 0.000 0.777 27 P CB 0.409 32.080 31.700 -0.048 0.000 0.814 28 N N -3.664 114.986 118.700 -0.083 0.000 2.409 28 N HA -0.073 4.598 4.740 -0.114 0.000 0.179 28 N C -0.285 175.161 175.510 -0.107 0.000 1.032 28 N CA 0.634 53.625 53.050 -0.099 0.000 0.898 28 N CB -0.148 38.301 38.487 -0.063 0.000 0.971 28 N HN 0.296 8.592 8.380 -0.084 0.034 0.441 29 E N -2.179 117.966 120.200 -0.091 0.000 2.280 29 E HA 0.074 4.663 4.350 0.015 -0.230 0.264 29 E C -1.745 174.874 176.600 0.033 0.000 1.064 29 E CA -0.700 55.690 56.400 -0.017 0.000 0.900 29 E CB 2.016 31.706 29.700 -0.016 0.000 1.123 29 E HN -0.959 7.203 8.360 -0.097 0.139 0.418 30 L N 0.375 121.679 121.223 0.135 0.000 2.354 30 L HA 0.369 4.732 4.340 0.038 0.000 0.269 30 L C -1.255 175.705 176.870 0.151 0.000 1.005 30 L CA -1.455 53.448 54.840 0.105 0.000 0.819 30 L CB 3.318 45.433 42.059 0.093 0.000 1.311 30 L HN -0.479 7.906 8.230 0.259 0.000 0.423 31 S N 3.844 119.575 115.700 0.052 0.000 2.499 31 S HA 0.086 4.518 4.470 -0.063 0.000 0.279 31 S C -0.601 174.066 174.600 0.112 0.000 1.219 31 S CA -0.594 57.613 58.200 0.012 0.000 1.062 31 S CB 0.856 64.018 63.200 -0.063 0.000 0.978 31 S HN 0.030 8.355 8.310 0.025 0.000 0.489 32 V N -2.680 117.351 119.914 0.195 0.000 3.102 32 V HA 0.416 4.628 4.120 0.153 0.000 0.312 32 V C -1.558 174.660 176.094 0.207 0.000 1.135 32 V CA -3.047 59.379 62.300 0.211 0.000 1.022 32 V CB 3.233 35.217 31.823 0.268 0.000 1.056 32 V HN -0.438 7.896 8.190 0.239 0.000 0.436 33 S N 0.960 116.764 115.700 0.173 0.000 2.758 33 S HA 0.093 4.663 4.470 0.167 0.000 0.292 33 S C -0.565 174.146 174.600 0.184 0.000 1.131 33 S CA -0.910 57.386 58.200 0.159 0.000 0.997 33 S CB 1.697 64.960 63.200 0.106 0.000 1.111 33 S HN -0.105 8.298 8.310 0.155 0.000 0.552 34 A N -0.091 122.825 122.820 0.160 0.000 2.409 34 A HA -0.120 4.360 4.320 0.177 -0.053 0.262 34 A C -0.691 176.937 177.584 0.073 0.000 1.113 34 A CA 0.109 52.230 52.037 0.140 0.000 0.790 34 A CB -0.072 19.010 19.000 0.137 0.000 1.046 34 A HN 0.030 8.265 8.150 0.141 0.000 0.496 35 N N -3.752 114.990 118.700 0.070 0.000 2.909 35 N HA -0.518 4.187 4.740 -0.149 -0.054 0.242 35 N C -1.288 174.230 175.510 0.014 0.000 0.975 35 N CA 1.154 54.165 53.050 -0.065 0.000 0.921 35 N CB -1.859 36.535 38.487 -0.155 0.000 1.112 35 N HN 0.573 8.933 8.380 0.137 0.102 0.581 36 Q N 0.782 120.658 119.800 0.126 0.000 2.296 36 Q HA -0.027 4.364 4.340 0.085 0.000 0.262 36 Q C -0.576 175.545 176.000 0.202 0.000 0.981 36 Q CA -0.311 55.573 55.803 0.135 0.000 0.905 36 Q CB 0.973 29.794 28.738 0.140 0.000 1.186 36 Q HN -0.710 7.598 8.270 0.159 0.057 0.399 37 K N 6.897 127.396 120.400 0.166 0.000 2.237 37 K HA -0.065 4.431 4.320 0.294 0.000 0.270 37 K C -0.872 175.831 176.600 0.172 0.000 1.015 37 K CA 0.558 56.966 56.287 0.201 0.000 0.949 37 K CB 0.683 33.274 32.500 0.151 0.000 0.976 37 K HN 0.268 8.586 8.250 0.113 0.000 0.472 38 L N -2.412 118.924 121.223 0.188 0.000 2.526 38 L HA 0.402 4.812 4.340 0.117 0.000 0.263 38 L C -1.375 175.573 176.870 0.130 0.000 0.943 38 L CA -0.845 54.083 54.840 0.147 0.000 0.859 38 L CB 2.847 45.001 42.059 0.159 0.000 1.313 38 L HN 0.084 8.450 8.230 0.227 0.000 0.406 39 K N 2.747 123.193 120.400 0.076 0.000 2.292 39 K HA 0.087 4.447 4.320 0.067 0.000 0.290 39 K C -0.892 175.684 176.600 -0.040 0.000 1.083 39 K CA -1.277 55.031 56.287 0.035 0.000 0.918 39 K CB 0.598 33.110 32.500 0.019 0.000 1.089 39 K HN -0.327 7.961 8.250 0.063 0.000 0.473 40 I N 7.378 127.885 120.570 -0.105 0.000 2.574 40 I HA -0.161 4.069 4.170 -0.210 -0.186 0.291 40 I C 0.531 176.379 176.117 -0.449 0.000 1.131 40 I CA -0.988 60.122 61.300 -0.317 0.000 1.352 40 I CB -2.681 35.008 38.000 -0.518 0.000 1.431 40 I HN 0.488 8.665 8.210 -0.055 0.000 0.543 41 L N 7.568 128.585 121.223 -0.345 0.000 2.023 41 L HA -0.172 4.026 4.340 -0.236 0.000 0.205 41 L C 0.670 177.259 176.870 -0.468 0.000 1.073 41 L CA 2.345 57.005 54.840 -0.300 0.000 0.745 41 L CB 0.175 42.128 42.059 -0.177 0.000 0.900 41 L HN 1.007 8.973 8.230 -0.242 0.118 0.435 42 E N -5.350 114.511 120.200 -0.565 0.000 2.423 42 E HA 0.177 4.116 4.350 -0.685 0.000 0.269 42 E C -1.474 174.508 176.600 -1.031 0.000 0.948 42 E CA -1.197 54.826 56.400 -0.627 0.000 0.802 42 E CB 3.674 33.270 29.700 -0.173 0.000 1.339 42 E HN -0.934 7.165 8.360 -0.435 0.000 0.445 43 F N -2.230 117.453 119.950 -0.445 0.000 2.805 43 F HA 0.114 3.677 4.527 -1.606 0.000 0.317 43 F C -1.917 173.835 175.800 -0.080 0.000 1.146 43 F CA -0.375 57.138 58.000 -0.812 0.000 1.265 43 F CB 0.737 39.205 39.000 -0.887 0.000 0.992 43 F HN 0.380 8.627 8.300 -0.089 0.000 0.511 44 K N -4.400 116.095 120.400 0.157 0.000 2.568 44 K HA 0.385 4.952 4.320 0.231 -0.108 0.273 44 K C -1.791 174.894 176.600 0.142 0.000 0.951 44 K CA -1.456 54.940 56.287 0.181 0.000 0.854 44 K CB 2.699 35.281 32.500 0.137 0.000 1.424 44 K HN -0.753 7.492 8.250 0.086 0.056 0.427 45 D N -0.404 119.990 120.400 -0.010 0.000 2.539 45 D HA 0.172 4.618 4.640 -0.324 0.000 0.280 45 D C 1.911 178.228 176.300 0.029 0.000 1.208 45 D CA -0.887 52.961 54.000 -0.254 0.000 1.088 45 D CB 2.591 43.052 40.800 -0.565 0.000 1.149 45 D HN -0.174 8.181 8.370 0.016 0.024 0.596 46 V N -6.082 113.870 119.914 0.063 0.000 2.515 46 V HA -0.113 4.075 4.120 0.113 0.000 0.250 46 V C -0.061 176.059 176.094 0.043 0.000 1.058 46 V CA 2.369 64.725 62.300 0.093 0.000 1.064 46 V CB 0.206 32.096 31.823 0.113 0.000 0.675 46 V HN 0.171 8.372 8.190 0.019 0.000 0.461 47 T N -3.953 110.610 114.554 0.015 0.000 3.268 47 T HA 0.054 4.419 4.350 0.026 0.000 0.244 47 T C 0.739 175.456 174.700 0.028 0.000 0.915 47 T CA -1.147 60.966 62.100 0.020 0.000 0.935 47 T CB -0.450 68.427 68.868 0.016 0.000 1.110 47 T HN -0.668 7.546 8.240 -0.020 0.014 0.573 48 G N 1.642 110.463 108.800 0.036 0.000 2.422 48 G HA2 -0.477 3.517 3.960 0.057 0.000 0.301 48 G HA3 -0.477 3.508 3.960 0.042 0.000 0.301 48 G C -1.271 173.660 174.900 0.053 0.000 0.981 48 G CA 0.971 46.099 45.100 0.047 0.000 0.994 48 G HN -0.362 7.864 8.290 0.040 0.087 0.514 49 N N -0.546 118.184 118.700 0.050 0.000 2.457 49 N HA 0.053 4.829 4.740 0.060 0.000 0.250 49 N C 0.597 176.175 175.510 0.114 0.000 0.982 49 N CA -0.781 52.310 53.050 0.068 0.000 0.941 49 N CB 1.316 39.855 38.487 0.086 0.000 1.120 49 N HN -0.451 7.993 8.380 0.026 -0.048 0.505 50 T N 2.725 117.360 114.554 0.136 0.000 3.118 50 T HA -0.052 4.746 4.350 0.385 -0.218 0.260 50 T C 0.572 175.380 174.700 0.181 0.000 1.139 50 T CA 1.991 64.254 62.100 0.272 0.000 1.085 50 T CB 0.116 69.139 68.868 0.259 0.000 0.934 50 T HN 0.482 8.781 8.240 0.098 0.000 0.518 51 E N -0.521 119.668 120.200 -0.019 0.000 2.153 51 E HA -0.202 3.957 4.350 -0.319 0.000 0.194 51 E C -1.032 175.313 176.600 -0.425 0.000 0.988 51 E CA 2.390 58.618 56.400 -0.287 0.000 0.811 51 E CB 0.180 29.671 29.700 -0.348 0.000 0.746 51 E HN -0.032 8.276 8.360 0.005 0.055 0.466 52 W N -1.890 119.376 121.300 -0.056 0.000 2.391 52 W HA 0.216 5.055 4.660 -0.050 -0.209 0.311 52 W C -0.662 176.017 176.519 0.266 0.000 1.087 52 W CA -1.348 55.971 57.345 -0.044 0.000 1.209 52 W CB 1.470 30.749 29.460 -0.301 0.000 1.273 52 W HN -0.847 7.405 8.180 0.139 0.012 0.482 53 W N 2.022 123.483 121.300 0.267 0.000 2.606 53 W HA 0.206 4.950 4.660 0.140 0.000 0.332 53 W C -1.585 175.094 176.519 0.266 0.000 1.052 53 W CA -2.702 54.747 57.345 0.173 0.000 1.223 53 W CB 2.603 32.083 29.460 0.033 0.000 1.383 53 W HN 1.390 9.760 8.180 0.539 0.134 0.524 54 L N 4.083 125.479 121.223 0.289 0.000 2.265 54 L HA 0.242 4.680 4.340 0.163 0.000 0.288 54 L C -1.955 174.915 176.870 0.000 0.000 1.058 54 L CA -1.469 53.435 54.840 0.108 0.000 0.809 54 L CB 1.543 43.582 42.059 -0.033 0.000 1.179 54 L HN 0.057 8.339 8.230 0.086 0.000 0.429 55 A N 5.763 128.609 122.820 0.043 0.000 2.413 55 A HA 0.828 5.396 4.320 -0.014 -0.256 0.307 55 A C -2.243 175.350 177.584 0.016 0.000 1.087 55 A CA -2.037 50.022 52.037 0.036 0.000 0.750 55 A CB 3.948 23.016 19.000 0.113 0.000 1.296 55 A HN 0.090 8.281 8.150 0.068 0.000 0.423 56 E N 1.686 121.893 120.200 0.012 0.000 2.216 56 E HA 0.424 4.776 4.350 0.003 0.000 0.260 56 E C -0.485 176.133 176.600 0.031 0.000 0.880 56 E CA -1.249 55.155 56.400 0.007 0.000 0.765 56 E CB 2.657 32.347 29.700 -0.016 0.000 1.174 56 E HN -0.241 8.127 8.360 0.013 0.000 0.417 57 V N 8.979 128.915 119.914 0.037 0.000 2.523 57 V HA -0.051 4.103 4.120 0.057 0.000 0.226 57 V C 0.427 176.540 176.094 0.031 0.000 1.107 57 V CA 2.494 64.822 62.300 0.047 0.000 1.121 57 V CB 0.954 32.812 31.823 0.058 0.000 0.753 57 V HN -0.110 8.099 8.190 0.031 0.000 0.497 58 N N -0.609 118.105 118.700 0.023 0.000 2.806 58 N HA 0.036 4.786 4.740 0.016 0.000 0.315 58 N C -0.219 175.294 175.510 0.006 0.000 1.738 58 N CA -0.165 52.894 53.050 0.015 0.000 0.993 58 N CB 0.141 38.637 38.487 0.016 0.000 1.324 58 N HN -0.096 8.299 8.380 0.024 0.000 0.493 59 G N -0.697 108.104 108.800 0.001 0.000 2.363 59 G HA2 -0.379 3.573 3.960 -0.012 0.000 0.238 59 G HA3 -0.379 3.575 3.960 -0.009 0.000 0.238 59 G C -0.641 174.250 174.900 -0.016 0.000 1.062 59 G CA -0.002 45.093 45.100 -0.009 0.000 0.629 59 G HN -0.073 8.172 8.290 0.003 0.047 0.514 60 K N 3.868 124.263 120.400 -0.009 0.000 2.336 60 K HA -0.098 4.207 4.320 -0.025 0.000 0.290 60 K C -0.830 175.759 176.600 -0.018 0.000 1.067 60 K CA 0.092 56.370 56.287 -0.015 0.000 0.962 60 K CB -0.292 32.205 32.500 -0.005 0.000 1.008 60 K HN 0.067 8.212 8.250 -0.001 0.104 0.467 61 K N 4.778 125.151 120.400 -0.045 0.000 2.156 61 K HA 0.576 5.067 4.320 -0.042 -0.195 0.271 61 K C -0.415 176.127 176.600 -0.097 0.000 0.995 61 K CA -1.004 55.242 56.287 -0.069 0.000 0.890 61 K CB 2.027 34.468 32.500 -0.098 0.000 1.073 61 K HN -0.186 8.032 8.250 -0.053 0.000 0.454 62 G N 0.117 108.868 108.800 -0.083 0.000 2.732 62 G HA2 0.278 4.262 3.960 -0.198 0.000 0.296 62 G HA3 0.278 4.214 3.960 -0.016 0.014 0.296 62 G C -1.926 172.981 174.900 0.012 0.000 1.448 62 G CA 0.175 45.223 45.100 -0.086 0.000 0.911 62 G HN -0.384 7.881 8.290 -0.042 0.000 0.528 63 Y N 2.000 122.319 120.300 0.031 0.000 2.544 63 Y HA 0.202 5.046 4.550 0.195 -0.178 0.330 63 Y C 0.221 176.345 175.900 0.373 0.000 1.136 63 Y CA 0.108 58.290 58.100 0.137 0.000 1.417 63 Y CB 0.215 38.614 38.460 -0.101 0.000 1.229 63 Y HN 0.353 8.480 8.280 -0.085 0.103 0.532 64 V N 2.178 122.504 119.914 0.686 0.000 3.019 64 V HA 0.478 4.956 4.120 0.596 0.000 0.317 64 V C -1.884 174.333 176.094 0.205 0.000 1.094 64 V CA -4.962 57.623 62.300 0.475 0.000 1.000 64 V CB 0.965 32.936 31.823 0.246 0.000 1.060 64 V HN 1.302 9.737 8.190 0.635 0.136 0.443 65 P HA 0.501 4.471 4.420 -1.010 -0.156 0.275 65 P C 0.882 177.882 177.300 -0.499 0.000 1.227 65 P CA -0.959 61.679 63.100 -0.770 0.000 0.781 65 P CB 0.569 31.682 31.700 -0.978 0.000 0.906 66 S N 2.016 117.329 115.700 -0.645 0.000 2.603 66 S HA -0.266 3.596 4.470 -1.015 0.000 0.220 66 S C 1.344 175.636 174.600 -0.512 0.000 0.967 66 S CA 2.275 59.957 58.200 -0.863 0.000 0.920 66 S CB -0.290 62.207 63.200 -1.171 0.000 0.773 66 S HN 0.389 8.282 8.310 -0.695 0.000 0.529 67 N N -0.103 118.428 118.700 -0.282 0.000 2.415 67 N HA -0.030 4.591 4.740 -0.197 0.000 0.176 67 N C -0.226 175.252 175.510 -0.053 0.000 1.042 67 N CA 1.543 54.515 53.050 -0.130 0.000 0.902 67 N CB 0.279 38.741 38.487 -0.042 0.000 0.986 67 N HN 0.269 8.414 8.380 -0.286 0.064 0.447 68 Y N -1.854 118.309 120.300 -0.229 0.000 2.811 68 Y HA 0.097 4.660 4.550 0.022 0.000 0.330 68 Y C -1.759 174.073 175.900 -0.113 0.000 1.081 68 Y CA -1.650 56.388 58.100 -0.102 0.000 1.408 68 Y CB -0.661 37.710 38.460 -0.149 0.000 1.235 68 Y HN -0.712 7.516 8.280 0.141 0.136 0.529 69 I N -2.086 118.449 120.570 -0.059 0.000 2.648 69 I HA 0.298 4.474 4.170 0.011 0.000 0.304 69 I C -0.413 175.618 176.117 -0.142 0.000 1.009 69 I CA -2.718 58.549 61.300 -0.054 0.000 1.114 69 I CB 1.964 39.919 38.000 -0.075 0.000 1.293 69 I HN -0.859 7.197 8.210 -0.124 0.080 0.449 70 R N 0.888 121.219 120.500 -0.281 0.000 2.707 70 R HA 0.267 4.402 4.340 -0.343 0.000 0.272 70 R C -1.950 173.826 176.300 -0.874 0.000 1.011 70 R CA -2.076 53.641 56.100 -0.637 0.000 0.893 70 R CB 5.094 34.764 30.300 -1.050 0.000 1.233 70 R HN 0.069 8.210 8.270 -0.215 0.000 0.464 71 K N 2.022 121.991 120.400 -0.718 0.000 2.221 71 K HA 0.203 3.870 4.320 -1.089 0.000 0.258 71 K C -0.419 175.973 176.600 -0.346 0.000 0.944 71 K CA -1.455 54.379 56.287 -0.754 0.000 0.823 71 K CB 1.955 34.061 32.500 -0.656 0.000 1.113 71 K HN 0.207 8.172 8.250 -0.475 0.000 0.431 72 T N 4.188 118.647 114.554 -0.159 0.000 2.775 72 T HA -0.048 4.532 4.350 0.382 0.000 0.281 72 T C 0.397 175.106 174.700 0.016 0.000 0.908 72 T CA 1.134 63.317 62.100 0.137 0.000 1.123 72 T CB -0.566 68.400 68.868 0.164 0.000 0.879 72 T HN 0.221 8.286 8.240 -0.292 0.000 0.547 73 E N 6.883 127.105 120.200 0.037 0.000 3.132 73 E HA 0.222 4.570 4.350 -0.003 0.000 0.241 73 E C -1.243 175.367 176.600 0.018 0.000 1.196 73 E CA -0.019 56.384 56.400 0.005 0.000 0.869 73 E CB 0.332 30.020 29.700 -0.020 0.000 1.387 73 E HN 0.264 8.679 8.360 0.090 0.000 0.393 74 S N -0.345 115.365 115.700 0.017 0.000 2.678 74 S HA 0.051 4.524 4.470 0.006 0.000 0.290 74 S C -0.615 173.987 174.600 0.003 0.000 1.047 74 S CA -0.016 58.189 58.200 0.010 0.000 0.851 74 S CB 1.153 64.360 63.200 0.011 0.000 1.058 74 S HN -0.137 8.184 8.310 0.018 0.000 0.451 75 G N 2.393 111.192 108.800 -0.001 0.000 2.801 75 G HA2 -0.157 3.800 3.960 -0.005 0.000 0.686 75 G HA3 -0.157 3.798 3.960 -0.008 0.000 0.686 75 G C -2.297 172.602 174.900 -0.001 0.000 1.507 75 G CA -0.834 44.264 45.100 -0.004 0.000 0.980 75 G HN 0.004 8.294 8.290 -0.001 0.000 0.589 76 P HA 0.070 4.491 4.420 0.001 0.000 0.286 76 P C -0.843 176.457 177.300 0.001 0.000 1.293 76 P CA -0.877 62.223 63.100 0.000 0.000 0.770 76 P CB 0.767 32.467 31.700 -0.000 0.000 1.206 77 S N -2.276 113.426 115.700 0.003 0.000 2.589 77 S HA -0.089 4.385 4.470 0.006 0.000 0.265 77 S C 0.221 174.823 174.600 0.003 0.000 1.342 77 S CA 0.780 58.983 58.200 0.005 0.000 1.005 77 S CB 0.373 63.577 63.200 0.006 0.000 0.909 77 S HN -0.121 8.191 8.310 0.003 0.000 0.555 78 S N 0.809 116.511 115.700 0.004 0.000 5.037 78 S HA -0.009 4.462 4.470 0.002 0.000 0.158 78 S C -0.830 173.772 174.600 0.004 0.000 1.095 78 S CA 0.609 58.810 58.200 0.002 0.000 1.338 78 S CB 0.019 63.217 63.200 -0.002 0.000 1.762 78 S HN 0.318 8.632 8.310 0.006 0.000 0.498 79 G N 0.000 108.804 108.800 0.006 0.000 5.446 79 G HA2 0.000 nan 3.960 nan 0.000 0.244 79 G HA3 0.000 3.968 3.960 0.013 0.000 0.244 79 G CA 0.000 45.106 45.100 0.009 0.000 0.502 79 G HN 0.000 8.293 8.290 0.005 0.000 0.925