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 1ghj_1_A DATA FIRST_RESID 1 DATA SEQUENCE AIDIKAPTFP ESIADGTVAT WHKKPGEAVK RDELIVDIET DKVVMEVLAE DATA SEQUENCE ADGVIAEIVK NEGDTVLSGE LLGKLTEGG 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 A HA 0.000 4.329 4.320 0.015 0.000 0.244 1 A C 0.000 177.592 177.584 0.014 0.000 1.274 1 A CA 0.000 52.044 52.037 0.012 0.000 0.836 1 A CB 0.000 19.006 19.000 0.010 0.000 0.831 2 I N 2.498 123.079 120.570 0.019 0.000 2.529 2 I HA 0.143 4.322 4.170 0.014 0.000 0.284 2 I C -1.197 174.936 176.117 0.027 0.000 1.088 2 I CA -0.276 61.035 61.300 0.019 0.000 1.062 2 I CB 2.394 40.405 38.000 0.019 0.000 1.218 2 I HN -0.051 8.173 8.210 0.022 0.000 0.442 3 D N 6.720 127.134 120.400 0.023 0.000 2.424 3 D HA -0.011 4.650 4.640 0.036 0.000 0.244 3 D C -0.755 175.566 176.300 0.036 0.000 1.134 3 D CA 0.334 54.352 54.000 0.030 0.000 0.881 3 D CB 0.688 41.501 40.800 0.022 0.000 1.191 3 D HN 0.244 8.624 8.370 0.017 0.000 0.445 4 I N 5.741 126.344 120.570 0.055 0.000 2.382 4 I HA 0.220 4.414 4.170 0.039 0.000 0.285 4 I C -1.752 174.406 176.117 0.069 0.000 1.007 4 I CA -0.823 60.515 61.300 0.064 0.000 1.142 4 I CB 0.639 38.702 38.000 0.105 0.000 1.289 4 I HN 0.085 8.334 8.210 0.064 0.000 0.453 5 K N 5.707 126.130 120.400 0.039 0.000 2.433 5 K HA 0.652 5.199 4.320 0.069 -0.186 0.252 5 K C -1.471 175.134 176.600 0.007 0.000 1.015 5 K CA -2.799 53.511 56.287 0.039 0.000 0.860 5 K CB 3.309 35.825 32.500 0.026 0.000 1.359 5 K HN -0.143 8.118 8.250 0.019 0.000 0.452 6 A N -0.148 122.680 122.820 0.014 0.000 2.406 6 A HA 0.182 4.479 4.320 -0.039 0.000 0.243 6 A C -1.872 175.599 177.584 -0.189 0.000 1.082 6 A CA -1.221 50.788 52.037 -0.046 0.000 0.786 6 A CB -1.111 17.931 19.000 0.070 0.000 1.029 6 A HN 0.115 8.295 8.150 0.050 0.000 0.495 7 P HA 0.108 4.381 4.420 -0.244 0.000 0.276 7 P C -0.986 175.929 177.300 -0.643 0.000 1.252 7 P CA -1.018 61.846 63.100 -0.392 0.000 0.802 7 P CB 0.626 32.122 31.700 -0.341 0.000 1.035 8 T N 2.577 116.895 114.554 -0.393 0.000 2.769 8 T HA 0.037 4.221 4.350 -0.277 0.000 0.293 8 T C 0.036 174.531 174.700 -0.342 0.000 0.931 8 T CA 0.574 62.490 62.100 -0.307 0.000 1.139 8 T CB -0.145 68.648 68.868 -0.125 0.000 0.881 8 T HN -0.022 8.061 8.240 -0.261 0.000 0.532 9 F N 7.717 127.668 119.950 0.002 0.000 2.459 9 F HA 0.076 4.603 4.527 -0.000 0.000 0.346 9 F C -0.860 174.941 175.800 0.001 0.000 1.128 9 F CA -2.216 55.784 58.000 0.001 0.000 1.268 9 F CB -0.178 38.823 39.000 0.002 0.000 1.161 9 F HN -0.097 8.093 8.300 -0.184 0.000 0.583 10 P HA 0.077 4.539 4.420 0.070 0.000 0.329 10 P C -0.388 176.969 177.300 0.095 0.000 1.319 10 P CA -0.980 62.180 63.100 0.100 0.000 0.742 10 P CB 0.988 32.732 31.700 0.074 0.000 1.564 11 E N -1.609 118.626 120.200 0.059 0.000 2.030 11 E HA -0.193 4.184 4.350 0.046 0.000 0.189 11 E C 1.753 178.374 176.600 0.035 0.000 0.974 11 E CA 1.807 58.233 56.400 0.043 0.000 0.807 11 E CB 0.028 29.745 29.700 0.029 0.000 0.771 11 E HN 0.008 8.397 8.360 0.049 0.000 0.451 12 S N -1.484 114.235 115.700 0.031 0.000 2.389 12 S HA -0.239 4.239 4.470 0.013 0.000 0.231 12 S C 0.058 174.667 174.600 0.014 0.000 1.052 12 S CA 1.930 60.142 58.200 0.021 0.000 1.053 12 S CB 0.241 63.455 63.200 0.023 0.000 0.886 12 S HN -0.233 8.097 8.310 0.033 0.000 0.456 13 I N -1.624 118.966 120.570 0.032 0.000 2.498 13 I HA -0.024 4.124 4.170 -0.038 0.000 0.301 13 I C -1.546 174.557 176.117 -0.023 0.000 0.984 13 I CA -0.853 60.444 61.300 -0.005 0.000 1.204 13 I CB 1.202 39.221 38.000 0.031 0.000 1.362 13 I HN -0.592 7.650 8.210 0.060 0.004 0.471 14 A N 1.869 124.616 122.820 -0.123 0.000 2.603 14 A HA 0.237 4.541 4.320 -0.027 0.000 0.277 14 A C -1.593 175.808 177.584 -0.305 0.000 1.158 14 A CA -0.662 51.304 52.037 -0.118 0.000 0.962 14 A CB 0.973 19.930 19.000 -0.070 0.000 1.189 14 A HN 0.283 8.339 8.150 -0.158 0.000 0.552 15 D N -5.313 114.687 120.400 -0.666 0.000 2.893 15 D HA -0.013 3.912 4.640 -1.192 0.000 0.346 15 D C -1.966 173.539 176.300 -1.325 0.000 1.402 15 D CA -0.555 52.849 54.000 -0.994 0.000 0.815 15 D CB 0.744 41.297 40.800 -0.410 0.000 1.403 15 D HN -0.748 7.202 8.370 -0.609 0.055 0.484 16 G N -3.898 104.434 108.800 -0.781 0.000 2.682 16 G HA2 0.482 4.285 3.960 -0.261 0.000 0.303 16 G HA3 0.482 4.394 3.960 -0.080 0.000 0.303 16 G C -2.000 172.849 174.900 -0.084 0.000 1.341 16 G CA 0.416 45.332 45.100 -0.306 0.000 0.784 16 G HN -0.249 7.731 8.290 -0.516 0.000 0.497 17 T N 1.608 116.167 114.554 0.008 0.000 3.071 17 T HA 0.603 5.127 4.350 0.018 -0.163 0.311 17 T C -0.355 174.364 174.700 0.032 0.000 1.042 17 T CA -0.519 61.590 62.100 0.015 0.000 1.028 17 T CB 2.740 71.603 68.868 -0.007 0.000 1.068 17 T HN 0.134 8.402 8.240 0.045 0.000 0.451 18 V N 4.893 124.833 119.914 0.044 0.000 3.230 18 V HA -0.483 3.636 4.120 -0.002 0.000 0.302 18 V C -0.623 175.455 176.094 -0.026 0.000 1.158 18 V CA 1.950 64.260 62.300 0.016 0.000 1.279 18 V CB -0.248 31.620 31.823 0.075 0.000 0.983 18 V HN 0.015 8.241 8.190 0.060 0.000 0.506 19 A N 4.798 127.561 122.820 -0.094 0.000 2.051 19 A HA 0.170 4.458 4.320 -0.054 0.000 0.218 19 A C -0.656 176.848 177.584 -0.133 0.000 1.575 19 A CA 0.826 52.805 52.037 -0.096 0.000 0.700 19 A CB 1.494 20.433 19.000 -0.101 0.000 1.245 19 A HN 0.246 8.301 8.150 -0.159 0.000 0.536 20 T N -1.959 112.437 114.554 -0.264 0.000 3.291 20 T HA 0.191 4.466 4.350 -0.125 0.000 0.344 20 T C -2.336 172.051 174.700 -0.523 0.000 1.293 20 T CA 0.482 62.406 62.100 -0.293 0.000 1.108 20 T CB 2.756 71.447 68.868 -0.295 0.000 1.231 20 T HN -0.693 7.344 8.240 -0.338 0.000 0.474 21 W N 6.719 127.867 121.300 -0.254 0.000 2.072 21 W HA 0.103 4.693 4.660 -0.117 0.000 0.413 21 W C -0.317 176.103 176.519 -0.165 0.000 0.865 21 W CA -0.414 56.831 57.345 -0.166 0.000 1.579 21 W CB -0.808 28.622 29.460 -0.051 0.000 1.720 21 W HN 0.410 8.857 8.180 0.121 -0.194 0.301 22 H N 1.544 120.696 119.070 0.137 0.000 2.255 22 H HA -0.370 4.236 4.556 0.084 0.000 0.290 22 H C 0.816 176.233 175.328 0.148 0.000 1.087 22 H CA 2.655 58.766 56.048 0.105 0.000 1.213 22 H CB -0.351 29.441 29.762 0.049 0.000 1.349 22 H HN -0.359 7.183 8.280 -1.229 0.000 0.487 23 K N -1.327 119.292 120.400 0.364 0.000 2.502 23 K HA 0.153 4.580 4.320 0.179 0.000 0.252 23 K C -1.298 175.455 176.600 0.255 0.000 1.043 23 K CA -0.601 55.834 56.287 0.248 0.000 0.999 23 K CB 2.098 34.719 32.500 0.201 0.000 1.343 23 K HN -0.390 8.142 8.250 0.470 0.000 0.513 24 K N -0.744 119.733 120.400 0.129 0.000 2.395 24 K HA 0.271 4.555 4.320 -0.059 0.000 0.245 24 K C -2.527 174.057 176.600 -0.027 0.000 1.017 24 K CA -2.953 53.336 56.287 0.002 0.000 0.852 24 K CB 1.802 34.282 32.500 -0.034 0.000 1.311 24 K HN 0.121 8.434 8.250 0.106 0.000 0.452 25 P HA 0.063 4.453 4.420 -0.050 0.000 0.282 25 P C -0.318 176.948 177.300 -0.055 0.000 1.274 25 P CA 0.243 63.283 63.100 -0.100 0.000 0.770 25 P CB -0.221 31.370 31.700 -0.182 0.000 0.867 26 G N 4.537 113.325 108.800 -0.022 0.000 2.173 26 G HA2 -0.134 3.819 3.960 -0.012 0.000 0.142 26 G HA3 -0.134 3.813 3.960 -0.023 0.000 0.142 26 G C -0.796 174.104 174.900 0.000 0.000 1.019 26 G CA -0.190 44.901 45.100 -0.014 0.000 0.699 26 G HN 0.199 8.485 8.290 -0.006 0.000 0.495 27 E N -0.252 119.956 120.200 0.013 0.000 2.316 27 E HA 0.293 4.652 4.350 0.015 0.000 0.258 27 E C -1.562 175.053 176.600 0.025 0.000 0.952 27 E CA -1.633 54.779 56.400 0.021 0.000 0.818 27 E CB 3.217 32.936 29.700 0.032 0.000 1.260 27 E HN -0.318 8.052 8.360 0.017 0.000 0.416 28 A N 0.299 123.133 122.820 0.024 0.000 2.328 28 A HA 0.208 4.540 4.320 0.020 0.000 0.284 28 A C -0.672 176.929 177.584 0.028 0.000 1.160 28 A CA -0.329 51.721 52.037 0.022 0.000 0.818 28 A CB 0.664 19.674 19.000 0.016 0.000 1.087 28 A HN 0.238 8.402 8.150 0.022 0.000 0.504 29 V N 2.394 122.325 119.914 0.028 0.000 3.096 29 V HA 0.276 4.415 4.120 0.032 0.000 0.319 29 V C -0.844 175.260 176.094 0.018 0.000 1.103 29 V CA -1.653 60.665 62.300 0.029 0.000 1.016 29 V CB 2.184 34.030 31.823 0.039 0.000 1.090 29 V HN -0.360 7.845 8.190 0.025 0.000 0.449 30 K N 1.708 122.115 120.400 0.012 0.000 2.507 30 K HA 0.162 4.485 4.320 0.006 0.000 0.251 30 K C -1.220 175.380 176.600 -0.000 0.000 0.943 30 K CA -1.323 54.967 56.287 0.005 0.000 0.794 30 K CB 2.955 35.456 32.500 0.002 0.000 1.188 30 K HN 0.252 8.509 8.250 0.012 0.000 0.428 31 R N 4.735 125.235 120.500 -0.000 0.000 2.587 31 R HA -0.381 3.957 4.340 -0.003 0.000 0.268 31 R C 0.418 176.712 176.300 -0.010 0.000 0.978 31 R CA 1.905 58.002 56.100 -0.004 0.000 1.097 31 R CB 0.100 30.398 30.300 -0.003 0.000 0.917 31 R HN 0.402 8.674 8.270 0.002 0.000 0.414 32 D N 0.486 120.876 120.400 -0.016 0.000 2.873 32 D HA -0.314 4.310 4.640 -0.026 0.000 0.228 32 D C -2.301 173.981 176.300 -0.031 0.000 1.122 32 D CA 1.647 55.633 54.000 -0.023 0.000 0.758 32 D CB -0.588 40.200 40.800 -0.019 0.000 1.094 32 D HN 0.113 8.474 8.370 -0.014 0.000 0.434 33 E N -1.921 118.258 120.200 -0.035 0.000 2.255 33 E HA 0.167 4.483 4.350 -0.057 0.000 0.256 33 E C -0.840 175.713 176.600 -0.079 0.000 0.887 33 E CA -1.533 54.837 56.400 -0.050 0.000 0.782 33 E CB 1.895 31.579 29.700 -0.028 0.000 1.214 33 E HN -0.370 7.973 8.360 -0.028 0.000 0.417 34 L N 7.176 128.317 121.223 -0.136 0.000 2.535 34 L HA -0.297 3.941 4.340 -0.170 0.000 0.301 34 L C -1.137 175.613 176.870 -0.199 0.000 1.275 34 L CA 1.771 56.477 54.840 -0.224 0.000 0.843 34 L CB 0.675 42.488 42.059 -0.411 0.000 1.094 34 L HN 0.585 8.736 8.230 -0.131 0.000 0.532 35 I N -0.262 120.208 120.570 -0.167 0.000 4.676 35 I HA 0.143 4.359 4.170 0.077 0.000 0.306 35 I C -1.373 174.774 176.117 0.051 0.000 1.178 35 I CA 0.404 61.711 61.300 0.012 0.000 1.335 35 I CB 2.964 40.998 38.000 0.057 0.000 1.541 35 I HN 0.034 8.130 8.210 -0.189 0.000 0.469 36 V N -0.959 118.872 119.914 -0.139 0.000 2.852 36 V HA 0.063 4.123 4.120 -0.342 -0.145 0.300 36 V C -2.973 173.000 176.094 -0.201 0.000 1.205 36 V CA -1.105 60.923 62.300 -0.453 0.000 0.940 36 V CB 3.693 34.612 31.823 -1.505 0.000 1.047 36 V HN -0.630 7.477 8.190 -0.139 0.000 0.429 37 D N 7.621 127.937 120.400 -0.140 0.000 2.277 37 D HA 0.334 4.947 4.640 -0.046 0.000 0.250 37 D C -1.341 174.870 176.300 -0.148 0.000 1.032 37 D CA -0.508 53.443 54.000 -0.082 0.000 0.947 37 D CB 3.056 43.850 40.800 -0.009 0.000 1.159 37 D HN -0.416 7.783 8.370 -0.284 0.000 0.460 38 I N -1.029 119.495 120.570 -0.077 0.000 2.740 38 I HA 0.166 4.302 4.170 -0.057 0.000 0.303 38 I C -1.713 174.402 176.117 -0.004 0.000 1.044 38 I CA -1.114 60.161 61.300 -0.041 0.000 1.064 38 I CB 3.899 41.890 38.000 -0.016 0.000 1.249 38 I HN -0.174 7.901 8.210 -0.051 0.104 0.433 39 E N 3.961 124.173 120.200 0.020 0.000 2.199 39 E HA 0.464 4.825 4.350 0.018 0.000 0.269 39 E C -1.028 175.606 176.600 0.058 0.000 0.899 39 E CA -1.456 54.959 56.400 0.025 0.000 0.772 39 E CB 3.902 33.606 29.700 0.006 0.000 1.155 39 E HN 0.220 8.597 8.360 0.030 0.000 0.408 40 T N 4.307 118.894 114.554 0.055 0.000 2.773 40 T HA 0.427 4.827 4.350 0.084 0.000 0.278 40 T C -0.617 174.098 174.700 0.026 0.000 1.011 40 T CA -2.364 59.780 62.100 0.073 0.000 1.014 40 T CB 2.080 71.019 68.868 0.118 0.000 1.293 40 T HN 0.130 8.393 8.240 0.038 0.000 0.554 41 D N 0.504 120.914 120.400 0.016 0.000 2.157 41 D HA -0.301 4.327 4.640 -0.020 0.000 0.191 41 D C 0.514 176.817 176.300 0.005 0.000 1.004 41 D CA 2.838 56.836 54.000 -0.003 0.000 0.854 41 D CB 0.223 41.023 40.800 0.001 0.000 0.936 41 D HN 0.326 8.714 8.370 0.030 0.000 0.446 42 K N -4.591 115.818 120.400 0.015 0.000 2.817 42 K HA 0.089 4.413 4.320 0.007 0.000 0.183 42 K C -2.101 174.509 176.600 0.015 0.000 1.145 42 K CA -0.538 55.755 56.287 0.011 0.000 1.114 42 K CB 1.908 34.413 32.500 0.008 0.000 0.767 42 K HN -0.351 7.917 8.250 0.025 -0.003 0.453 43 V N 0.904 120.832 119.914 0.023 0.000 2.686 43 V HA 0.132 4.261 4.120 0.015 0.000 0.306 43 V C -1.766 174.341 176.094 0.022 0.000 1.065 43 V CA -1.847 60.467 62.300 0.022 0.000 0.894 43 V CB 2.793 34.633 31.823 0.028 0.000 1.004 43 V HN -0.537 7.561 8.190 0.029 0.109 0.424 44 V N 6.910 126.831 119.914 0.012 0.000 2.370 44 V HA 0.209 4.473 4.120 0.011 -0.138 0.283 44 V C -0.235 175.860 176.094 0.002 0.000 1.023 44 V CA -0.905 61.400 62.300 0.008 0.000 0.857 44 V CB 0.606 32.431 31.823 0.004 0.000 0.985 44 V HN 0.160 8.355 8.190 0.009 0.000 0.443 45 M N 8.674 128.274 119.600 -0.001 0.000 2.705 45 M HA 0.391 4.863 4.480 -0.013 0.000 0.272 45 M C -0.776 175.510 176.300 -0.023 0.000 1.172 45 M CA -0.662 54.630 55.300 -0.013 0.000 0.901 45 M CB 2.737 35.326 32.600 -0.017 0.000 1.516 45 M HN 0.360 8.652 8.290 0.003 0.000 0.530 46 E N -1.389 118.791 120.200 -0.034 0.000 2.340 46 E HA 0.625 5.127 4.350 -0.039 -0.175 0.273 46 E C -0.954 175.609 176.600 -0.062 0.000 0.891 46 E CA -1.371 55.002 56.400 -0.044 0.000 0.757 46 E CB 3.297 32.970 29.700 -0.044 0.000 1.231 46 E HN 0.113 8.452 8.360 -0.034 0.000 0.439 47 V N 3.739 123.604 119.914 -0.082 0.000 2.304 47 V HA 0.240 4.321 4.120 -0.065 0.000 0.278 47 V C -1.880 174.165 176.094 -0.081 0.000 1.018 47 V CA -1.342 60.908 62.300 -0.084 0.000 0.814 47 V CB 0.060 31.813 31.823 -0.117 0.000 1.021 47 V HN 0.488 8.627 8.190 -0.084 0.000 0.440 48 L N 6.719 127.904 121.223 -0.063 0.000 2.400 48 L HA 0.107 4.401 4.340 -0.077 0.000 0.264 48 L C -0.718 176.135 176.870 -0.029 0.000 1.061 48 L CA -1.295 53.510 54.840 -0.058 0.000 0.799 48 L CB 2.673 44.699 42.059 -0.054 0.000 1.240 48 L HN 0.208 8.406 8.230 -0.054 0.000 0.461 49 A N 0.319 123.128 122.820 -0.019 0.000 2.354 49 A HA 0.192 4.518 4.320 0.010 0.000 0.269 49 A C -0.063 177.518 177.584 -0.004 0.000 1.109 49 A CA -0.587 51.450 52.037 0.001 0.000 0.800 49 A CB 1.243 20.250 19.000 0.010 0.000 1.045 49 A HN -0.117 8.016 8.150 -0.028 0.000 0.489 50 E N 1.138 121.339 120.200 0.001 0.000 2.444 50 E HA -0.040 4.306 4.350 -0.006 0.000 0.191 50 E C -1.975 174.626 176.600 0.001 0.000 1.041 50 E CA -0.019 56.380 56.400 -0.002 0.000 0.883 50 E CB 0.268 29.967 29.700 -0.001 0.000 1.024 50 E HN 0.542 8.906 8.360 0.007 0.000 0.470 51 A N -2.200 120.622 122.820 0.004 0.000 2.602 51 A HA -0.014 4.308 4.320 0.002 0.000 0.301 51 A C -2.630 174.959 177.584 0.009 0.000 0.972 51 A CA -0.508 51.532 52.037 0.005 0.000 0.704 51 A CB 1.370 20.373 19.000 0.005 0.000 1.264 51 A HN -0.548 7.516 8.150 0.005 0.090 0.410 52 D N 0.155 120.559 120.400 0.007 0.000 2.335 52 D HA -0.121 4.526 4.640 0.012 0.000 0.236 52 D C -0.172 176.136 176.300 0.013 0.000 1.297 52 D CA 0.730 54.736 54.000 0.010 0.000 0.906 52 D CB 0.785 41.589 40.800 0.008 0.000 1.164 52 D HN -0.064 8.309 8.370 0.005 0.000 0.469 53 G N -2.938 105.871 108.800 0.015 0.000 2.373 53 G HA2 0.042 4.037 3.960 0.013 0.000 0.250 53 G HA3 0.042 4.063 3.960 0.017 -0.051 0.250 53 G C -2.632 172.280 174.900 0.019 0.000 1.304 53 G CA -0.421 44.689 45.100 0.016 0.000 0.948 53 G HN -0.497 7.802 8.290 0.016 0.000 0.474 54 V N 0.636 120.562 119.914 0.020 0.000 2.623 54 V HA 0.590 4.861 4.120 0.023 -0.138 0.304 54 V C -0.425 175.683 176.094 0.024 0.000 1.054 54 V CA -1.626 60.686 62.300 0.020 0.000 0.882 54 V CB 2.911 34.741 31.823 0.012 0.000 1.002 54 V HN -0.474 7.727 8.190 0.018 0.000 0.424 55 I N 5.334 125.923 120.570 0.031 0.000 3.161 55 I HA -0.303 3.895 4.170 0.048 0.000 0.284 55 I C -0.605 175.518 176.117 0.009 0.000 1.252 55 I CA 0.678 61.998 61.300 0.034 0.000 1.374 55 I CB -0.561 37.465 38.000 0.043 0.000 1.359 55 I HN -0.083 8.148 8.210 0.035 0.000 0.606 56 A N 2.468 125.289 122.820 0.002 0.000 1.944 56 A HA 0.153 4.466 4.320 -0.010 0.000 0.209 56 A C -0.683 176.877 177.584 -0.039 0.000 1.328 56 A CA 0.069 52.098 52.037 -0.012 0.000 0.693 56 A CB 2.173 21.171 19.000 -0.002 0.000 0.994 56 A HN 0.062 8.221 8.150 0.014 0.000 0.485 57 E N -3.421 116.743 120.200 -0.059 0.000 2.419 57 E HA 0.074 4.341 4.350 -0.138 0.000 0.285 57 E C -2.563 173.946 176.600 -0.152 0.000 1.079 57 E CA -0.925 55.410 56.400 -0.109 0.000 0.864 57 E CB 2.759 32.413 29.700 -0.076 0.000 1.216 57 E HN -0.222 8.114 8.360 -0.040 0.000 0.428 58 I N 2.388 122.797 120.570 -0.267 0.000 2.377 58 I HA 0.412 4.680 4.170 -0.200 -0.219 0.293 58 I C 0.333 176.341 176.117 -0.182 0.000 0.987 58 I CA -2.254 58.850 61.300 -0.327 0.000 1.185 58 I CB -0.135 37.362 38.000 -0.838 0.000 1.341 58 I HN 0.348 8.386 8.210 -0.286 0.000 0.455 59 V N 6.412 126.284 119.914 -0.070 0.000 2.685 59 V HA -0.039 4.051 4.120 -0.050 0.000 0.244 59 V C 0.295 176.386 176.094 -0.005 0.000 1.054 59 V CA 0.576 62.858 62.300 -0.030 0.000 1.076 59 V CB 0.532 32.359 31.823 0.007 0.000 0.725 59 V HN 0.104 8.176 8.190 -0.020 0.106 0.467 60 K N -0.042 120.388 120.400 0.050 0.000 2.118 60 K HA -0.029 4.331 4.320 0.066 0.000 0.267 60 K C -1.112 175.555 176.600 0.111 0.000 0.991 60 K CA -0.852 55.495 56.287 0.100 0.000 0.916 60 K CB 1.279 33.881 32.500 0.170 0.000 1.041 60 K HN -0.483 7.815 8.250 0.080 0.000 0.455 61 N N 0.784 119.544 118.700 0.099 0.000 2.530 61 N HA 0.104 4.872 4.740 0.047 0.000 0.283 61 N C -0.949 174.687 175.510 0.209 0.000 1.238 61 N CA -0.647 52.465 53.050 0.104 0.000 0.971 61 N CB 2.830 41.341 38.487 0.039 0.000 1.195 61 N HN 0.069 8.498 8.380 0.082 0.000 0.583 62 E N -0.932 119.400 120.200 0.220 0.000 2.390 62 E HA -0.175 4.290 4.350 0.192 0.000 0.261 62 E C 0.724 177.376 176.600 0.085 0.000 1.076 62 E CA 1.540 58.044 56.400 0.174 0.000 0.905 62 E CB 0.084 29.870 29.700 0.144 0.000 0.984 62 E HN 0.277 8.746 8.360 0.181 0.000 0.427 63 G N 2.234 111.066 108.800 0.053 0.000 2.166 63 G HA2 -0.478 3.493 3.960 0.018 0.000 0.260 63 G HA3 -0.478 3.498 3.960 0.026 0.000 0.260 63 G C -0.816 174.104 174.900 0.033 0.000 0.986 63 G CA 0.383 45.501 45.100 0.030 0.000 0.683 63 G HN 0.537 8.854 8.290 0.044 0.000 0.527 64 D N -0.581 119.850 120.400 0.051 0.000 2.437 64 D HA 0.273 4.931 4.640 0.031 0.000 0.259 64 D C -1.629 174.693 176.300 0.036 0.000 1.118 64 D CA -0.997 53.030 54.000 0.045 0.000 1.017 64 D CB 2.105 42.944 40.800 0.065 0.000 1.120 64 D HN -0.575 7.783 8.370 0.072 0.055 0.541 65 T N 0.860 115.429 114.554 0.025 0.000 2.867 65 T HA 0.363 4.861 4.350 -0.003 -0.150 0.282 65 T C -0.917 173.801 174.700 0.030 0.000 1.000 65 T CA -0.454 61.650 62.100 0.007 0.000 1.042 65 T CB 1.199 70.056 68.868 -0.017 0.000 0.973 65 T HN 0.031 8.285 8.240 0.024 0.000 0.465 66 V N -0.328 119.607 119.914 0.035 0.000 2.960 66 V HA 0.414 4.588 4.120 0.090 0.000 0.315 66 V C -2.254 173.898 176.094 0.096 0.000 1.087 66 V CA -3.418 58.940 62.300 0.097 0.000 0.982 66 V CB 2.413 34.339 31.823 0.172 0.000 1.039 66 V HN 0.221 8.301 8.190 0.001 0.111 0.437 67 L N 0.183 121.504 121.223 0.163 0.000 2.271 67 L HA 0.318 4.719 4.340 0.102 0.000 0.265 67 L C -0.475 176.644 176.870 0.415 0.000 1.013 67 L CA -2.014 52.944 54.840 0.198 0.000 0.820 67 L CB 3.671 45.794 42.059 0.107 0.000 1.352 67 L HN 0.039 8.360 8.230 0.153 0.000 0.443 68 S N 0.356 116.309 115.700 0.422 0.000 2.481 68 S HA -0.160 4.421 4.470 0.185 0.000 0.282 68 S C 0.810 175.477 174.600 0.112 0.000 1.243 68 S CA 2.189 60.558 58.200 0.282 0.000 1.078 68 S CB -0.134 63.218 63.200 0.253 0.000 0.916 68 S HN 0.422 8.928 8.310 0.327 0.000 0.495 69 G N 6.751 115.576 108.800 0.042 0.000 2.132 69 G HA2 -0.293 3.667 3.960 0.000 0.000 0.228 69 G HA3 -0.293 3.684 3.960 0.029 0.000 0.228 69 G C -1.110 173.823 174.900 0.053 0.000 1.000 69 G CA 0.123 45.240 45.100 0.028 0.000 0.693 69 G HN 0.090 8.374 8.290 -0.010 0.000 0.515 70 E N 0.347 120.597 120.200 0.082 0.000 2.180 70 E HA 0.032 4.426 4.350 0.074 0.000 0.283 70 E C -0.848 175.798 176.600 0.078 0.000 1.061 70 E CA -1.464 54.989 56.400 0.087 0.000 0.861 70 E CB 0.967 30.738 29.700 0.118 0.000 1.056 70 E HN -0.652 7.769 8.360 0.102 0.000 0.407 71 L N 7.660 128.922 121.223 0.065 0.000 2.530 71 L HA -0.155 4.224 4.340 0.065 0.000 0.273 71 L C -0.736 176.189 176.870 0.093 0.000 1.141 71 L CA 0.989 55.870 54.840 0.067 0.000 0.905 71 L CB 0.232 42.320 42.059 0.049 0.000 1.202 71 L HN 0.587 8.851 8.230 0.057 0.000 0.473 72 L N 4.320 125.620 121.223 0.130 0.000 2.416 72 L HA 0.275 4.724 4.340 0.182 0.000 0.216 72 L C -0.127 176.863 176.870 0.201 0.000 1.098 72 L CA 0.318 55.282 54.840 0.207 0.000 0.840 72 L CB 0.502 42.739 42.059 0.296 0.000 0.981 72 L HN 0.215 8.517 8.230 0.120 0.000 0.462 73 G N -4.812 104.079 108.800 0.152 0.000 2.322 73 G HA2 0.125 4.258 3.960 0.041 0.000 0.295 73 G HA3 0.125 4.157 3.960 0.135 0.009 0.295 73 G C -3.198 171.755 174.900 0.088 0.000 1.369 73 G CA 0.600 45.761 45.100 0.102 0.000 0.821 73 G HN -0.631 7.708 8.290 0.133 0.030 0.536 74 K N -1.355 119.081 120.400 0.059 0.000 2.464 74 K HA 0.430 4.783 4.320 0.056 0.000 0.253 74 K C -2.345 174.284 176.600 0.047 0.000 0.933 74 K CA -1.088 55.228 56.287 0.049 0.000 0.801 74 K CB 4.850 37.367 32.500 0.029 0.000 1.271 74 K HN -0.175 8.098 8.250 0.039 0.000 0.430 75 L N 2.464 123.715 121.223 0.047 0.000 2.357 75 L HA 0.231 4.600 4.340 0.048 0.000 0.273 75 L C -1.046 175.841 176.870 0.027 0.000 1.080 75 L CA -0.604 54.261 54.840 0.042 0.000 0.803 75 L CB 2.258 44.343 42.059 0.043 0.000 1.174 75 L HN 0.142 8.398 8.230 0.045 0.000 0.443 76 T N 7.050 121.618 114.554 0.023 0.000 2.897 76 T HA 0.197 4.555 4.350 0.013 0.000 0.278 76 T C -0.028 174.680 174.700 0.014 0.000 0.981 76 T CA -1.357 60.752 62.100 0.015 0.000 0.973 76 T CB 0.641 69.516 68.868 0.011 0.000 1.092 76 T HN 0.121 8.377 8.240 0.026 0.000 0.543 77 E N -0.553 119.653 120.200 0.010 0.000 2.973 77 E HA -0.172 4.184 4.350 0.009 0.000 0.279 77 E C 0.028 176.633 176.600 0.009 0.000 1.473 77 E CA 0.959 57.364 56.400 0.009 0.000 1.251 77 E CB 0.521 30.225 29.700 0.007 0.000 1.063 77 E HN 0.201 8.566 8.360 0.009 0.000 0.685 78 G N -3.335 105.470 108.800 0.008 0.000 2.160 78 G HA2 0.028 3.993 3.960 0.008 0.000 0.288 78 G HA3 0.028 3.993 3.960 0.008 0.000 0.288 78 G C -2.004 172.899 174.900 0.006 0.000 1.335 78 G CA -0.034 45.071 45.100 0.008 0.000 1.249 78 G HN -0.025 8.269 8.290 0.007 0.000 0.614 79 G N 0.000 108.803 108.800 0.005 0.000 5.446 79 G HA2 0.000 nan 3.960 nan 0.000 0.244 79 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 79 G CA 0.000 45.102 45.100 0.004 0.000 0.502 79 G HN 0.000 8.293 8.290 0.005 0.000 0.925