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 1cou_14_A DATA FIRST_RESID 1 DATA SEQUENCE KATMQcGENE KYDScGSKEc DKKcKYDGVE EEDDEEPNVP cLVRVcHQDc DATA SEQUENCE VcEEGFYRNK DDKcVSAEDc ELDNMDFIYP GTRNP 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 K HA 0.000 4.381 4.320 0.102 0.000 0.191 1 K C 0.000 176.606 176.600 0.011 0.000 0.988 1 K CA 0.000 56.294 56.287 0.012 0.000 0.838 1 K CB 0.000 32.376 32.500 -0.206 0.000 1.064 2 A N -0.319 122.525 122.820 0.039 0.000 2.265 2 A HA 0.094 4.425 4.320 0.020 0.000 0.213 2 A C -0.046 177.579 177.584 0.070 0.000 1.255 2 A CA 0.434 52.494 52.037 0.038 0.000 0.862 2 A CB -0.123 18.896 19.000 0.031 0.000 0.852 2 A HN 0.604 9.200 8.150 0.046 -0.418 0.484 3 T N -1.208 113.412 114.554 0.110 0.000 11.382 3 T HA -0.563 3.963 4.350 0.292 0.000 0.352 3 T C -0.244 174.614 174.700 0.263 0.000 1.491 3 T CA 1.899 64.107 62.100 0.179 0.000 1.964 3 T CB -0.015 68.893 68.868 0.068 0.000 2.276 3 T HN -0.650 7.540 8.240 0.096 0.107 0.335 4 M N 1.056 120.742 119.600 0.144 0.000 2.297 4 M HA 0.079 4.731 4.480 0.287 0.000 0.211 4 M C 1.144 177.490 176.300 0.077 0.000 0.897 4 M CA 1.520 56.897 55.300 0.128 0.000 1.820 4 M CB 0.960 33.537 32.600 -0.038 0.000 1.104 4 M HN 0.104 8.423 8.290 0.047 0.000 0.886 5 Q N -4.972 114.852 119.800 0.040 0.000 2.999 5 Q HA -0.367 3.980 4.340 0.013 0.000 0.198 5 Q C -0.746 175.271 176.000 0.029 0.000 2.818 5 Q CA 2.321 58.139 55.803 0.024 0.000 0.236 5 Q CB -1.240 27.508 28.738 0.016 0.000 0.201 5 Q HN 0.240 8.526 8.270 0.027 0.000 0.436 6 c N -0.084 118.537 118.600 0.035 0.000 3.899 6 c HA -0.251 4.330 4.570 0.017 0.000 0.297 6 c C 1.165 175.258 174.090 0.004 0.000 1.371 6 c CA -0.232 56.111 56.329 0.024 0.000 2.088 6 c CB -1.931 40.603 42.510 0.041 0.000 1.346 6 c HN 0.008 8.197 8.230 0.045 0.068 0.658 7 G N -0.032 108.768 108.800 -0.001 0.000 3.197 7 G HA2 -0.069 3.885 3.960 -0.009 0.000 0.257 7 G HA3 -0.069 3.886 3.960 -0.007 0.000 0.257 7 G C -1.143 173.744 174.900 -0.022 0.000 0.835 7 G CA 0.653 45.748 45.100 -0.010 0.000 2.001 7 G HN 0.343 8.634 8.290 0.002 0.000 0.625 8 E N 1.749 121.929 120.200 -0.034 0.000 2.415 8 E HA 0.115 4.430 4.350 -0.059 0.000 0.271 8 E C -1.248 175.299 176.600 -0.087 0.000 1.094 8 E CA -1.121 55.244 56.400 -0.059 0.000 0.881 8 E CB 2.586 32.254 29.700 -0.055 0.000 1.581 8 E HN -0.341 7.939 8.360 -0.030 0.062 0.460 9 N N 2.930 121.541 118.700 -0.149 0.000 2.926 9 N HA -0.092 4.662 4.740 -0.196 -0.132 0.284 9 N C -0.904 174.492 175.510 -0.189 0.000 1.303 9 N CA -0.038 52.868 53.050 -0.241 0.000 1.062 9 N CB -0.858 37.351 38.487 -0.463 0.000 1.389 9 N HN 0.395 8.684 8.380 -0.152 0.000 0.538 10 E N -1.629 118.515 120.200 -0.093 0.000 2.343 10 E HA 0.493 4.991 4.350 -0.062 -0.185 0.270 10 E C -1.591 175.000 176.600 -0.015 0.000 0.895 10 E CA -1.231 55.136 56.400 -0.056 0.000 0.767 10 E CB 4.814 34.485 29.700 -0.049 0.000 1.248 10 E HN -0.146 8.088 8.360 -0.071 0.084 0.440 11 K N -1.317 119.079 120.400 -0.006 0.000 2.295 11 K HA 0.440 4.790 4.320 0.050 0.000 0.239 11 K C -1.992 174.619 176.600 0.018 0.000 0.991 11 K CA -2.097 54.206 56.287 0.026 0.000 0.845 11 K CB 2.414 34.929 32.500 0.025 0.000 1.197 11 K HN 0.820 8.950 8.250 -0.028 0.103 0.441 12 Y N 2.838 123.135 120.300 -0.004 0.000 2.480 12 Y HA -0.006 4.680 4.550 -0.001 -0.137 0.338 12 Y C -0.517 175.382 175.900 -0.002 0.000 1.220 12 Y CA 0.971 59.070 58.100 -0.002 0.000 1.430 12 Y CB 0.608 39.068 38.460 0.000 0.000 1.311 12 Y HN 0.204 8.602 8.280 0.196 0.000 0.575 13 D N 4.112 123.761 120.400 -1.252 0.000 2.927 13 D HA 0.177 4.415 4.640 -0.670 0.000 0.219 13 D C -1.690 174.059 176.300 -0.919 0.000 1.248 13 D CA -0.536 52.942 54.000 -0.869 0.000 0.861 13 D CB 2.388 42.962 40.800 -0.376 0.000 1.677 13 D HN 0.720 8.235 8.370 -1.424 0.000 0.511 14 S N 5.139 120.552 115.700 -0.478 0.000 3.864 14 S HA -0.023 4.423 4.470 -0.039 0.000 0.202 14 S C -1.333 173.211 174.600 -0.093 0.000 1.402 14 S CA 0.742 58.871 58.200 -0.117 0.000 1.072 14 S CB -1.132 62.113 63.200 0.075 0.000 1.383 14 S HN 0.343 8.462 8.310 -0.319 0.000 0.458 15 c N 2.167 120.690 118.600 -0.129 0.000 3.319 15 c HA 0.081 4.468 4.570 -0.091 0.129 0.258 15 c C -1.392 172.631 174.090 -0.112 0.000 1.068 15 c CA -0.397 55.869 56.329 -0.104 0.000 1.193 15 c CB -0.450 42.003 42.510 -0.096 0.000 1.770 15 c HN -0.120 7.935 8.230 -0.185 0.064 0.604 16 G N 4.311 113.040 108.800 -0.120 0.000 2.846 16 G HA2 -0.340 3.360 3.960 -0.470 0.000 0.660 16 G HA3 -0.340 3.658 3.960 -0.246 -0.186 0.660 16 G C -0.532 174.377 174.900 0.014 0.000 1.464 16 G CA -0.224 44.767 45.100 -0.181 0.000 0.891 16 G HN 0.065 8.207 8.290 -0.045 0.121 0.552 17 S N 4.004 119.756 115.700 0.087 0.000 3.944 17 S HA -0.282 4.558 4.470 0.089 -0.317 0.215 17 S C -0.202 174.410 174.600 0.021 0.000 1.220 17 S CA 0.960 59.210 58.200 0.084 0.000 0.950 17 S CB -0.807 62.461 63.200 0.114 0.000 1.615 17 S HN 0.111 8.812 8.310 0.099 -0.332 0.466 18 K N -2.157 118.239 120.400 -0.006 0.000 3.071 18 K HA -0.556 3.739 4.320 -0.041 0.000 0.265 18 K C -0.228 176.359 176.600 -0.022 0.000 1.060 18 K CA 1.312 57.585 56.287 -0.023 0.000 0.767 18 K CB -2.402 30.090 32.500 -0.013 0.000 1.241 18 K HN 0.389 8.825 8.250 -0.009 -0.191 0.486 19 E N -0.175 120.005 120.200 -0.035 0.000 2.013 19 E HA -0.085 4.450 4.350 -0.020 -0.197 0.196 19 E C 2.003 178.583 176.600 -0.033 0.000 0.964 19 E CA 2.164 58.542 56.400 -0.036 0.000 0.854 19 E CB 0.573 30.233 29.700 -0.067 0.000 0.816 19 E HN -0.377 7.840 8.360 -0.044 0.116 0.489 20 c N -1.097 117.474 118.600 -0.048 0.000 2.293 20 c HA 0.181 4.738 4.570 -0.021 0.000 0.380 20 c C -0.406 173.657 174.090 -0.045 0.000 1.343 20 c CA -1.757 54.549 56.329 -0.038 0.000 1.754 20 c CB -3.057 39.427 42.510 -0.044 0.000 2.265 20 c HN 0.013 8.203 8.230 -0.067 0.000 0.579 21 D N 1.448 121.818 120.400 -0.050 0.000 2.446 21 D HA 0.021 4.608 4.640 -0.088 0.000 0.288 21 D C 0.320 176.572 176.300 -0.080 0.000 1.195 21 D CA -1.225 52.729 54.000 -0.076 0.000 1.095 21 D CB 0.957 41.706 40.800 -0.085 0.000 1.153 21 D HN -0.492 7.759 8.370 -0.038 0.096 0.568 22 K N -0.236 120.070 120.400 -0.157 0.000 2.449 22 K HA -0.055 4.155 4.320 -0.183 0.000 0.237 22 K C -0.815 175.772 176.600 -0.021 0.000 1.265 22 K CA -0.116 56.006 56.287 -0.274 0.000 1.193 22 K CB -1.795 30.246 32.500 -0.766 0.000 1.515 22 K HN 0.318 8.466 8.250 -0.170 0.000 0.259 23 K N -1.454 118.991 120.400 0.075 0.000 2.412 23 K HA -0.120 4.255 4.320 0.093 0.000 0.281 23 K C -0.007 176.727 176.600 0.223 0.000 1.027 23 K CA -0.289 56.069 56.287 0.118 0.000 0.989 23 K CB -1.021 31.521 32.500 0.069 0.000 0.935 23 K HN -0.180 8.019 8.250 0.041 0.076 0.475 24 c N 5.280 123.973 118.600 0.155 0.000 2.442 24 c HA -0.228 4.342 4.570 0.000 0.000 0.279 24 c C 0.473 174.575 174.090 0.021 0.000 1.237 24 c CA 1.522 57.861 56.329 0.017 0.000 1.722 24 c CB -0.484 41.915 42.510 -0.186 0.000 2.056 24 c HN 0.452 8.747 8.230 0.109 0.000 0.469 25 K N -1.390 119.061 120.400 0.084 0.000 3.071 25 K HA -0.389 4.091 4.320 0.205 -0.037 0.262 25 K C 0.360 177.086 176.600 0.210 0.000 0.977 25 K CA 0.726 57.106 56.287 0.154 0.000 0.721 25 K CB -2.047 30.510 32.500 0.096 0.000 1.293 25 K HN 0.167 8.776 8.250 0.077 -0.313 0.475 26 Y N -5.280 115.011 120.300 -0.015 0.000 2.241 26 Y HA -0.295 4.227 4.550 -0.046 0.000 0.286 26 Y C 0.506 176.391 175.900 -0.024 0.000 1.166 26 Y CA -0.943 57.139 58.100 -0.031 0.000 1.203 26 Y CB -0.516 37.925 38.460 -0.033 0.000 0.977 26 Y HN -0.546 7.905 8.280 0.318 0.020 0.529 27 D N -1.174 119.289 120.400 0.105 0.000 3.845 27 D HA -0.433 4.249 4.640 -0.107 -0.106 0.144 27 D C 1.600 177.776 176.300 -0.207 0.000 0.889 27 D CA 1.568 55.522 54.000 -0.077 0.000 1.096 27 D CB -0.607 40.185 40.800 -0.012 0.000 0.515 27 D HN -0.723 7.802 8.370 0.284 0.016 0.525 28 G N -0.883 107.844 108.800 -0.121 0.000 5.266 28 G HA2 -0.429 3.642 3.960 -0.048 0.000 0.262 28 G HA3 -0.429 3.507 3.960 -0.096 -0.033 0.262 28 G C -0.025 174.733 174.900 -0.237 0.000 1.359 28 G CA 1.935 46.965 45.100 -0.117 0.000 0.955 28 G HN 0.238 8.487 8.290 -0.068 0.000 0.754 29 V N 1.061 120.763 119.914 -0.352 0.000 3.193 29 V HA 0.069 3.959 4.120 -0.384 0.000 0.237 29 V C -0.132 175.766 176.094 -0.326 0.000 1.447 29 V CA 1.260 63.291 62.300 -0.449 0.000 1.227 29 V CB 1.926 33.208 31.823 -0.902 0.000 1.040 29 V HN 0.007 7.943 8.190 -0.337 0.052 0.458 30 E N 1.405 121.362 120.200 -0.406 0.000 2.323 30 E HA -0.055 4.288 4.350 -0.239 -0.136 0.313 30 E C -0.426 176.011 176.600 -0.271 0.000 1.236 30 E CA -0.202 55.944 56.400 -0.424 0.000 1.333 30 E CB -2.739 26.414 29.700 -0.912 0.000 1.138 30 E HN -0.353 7.710 8.360 -0.493 0.000 0.492 31 E N 0.251 120.366 120.200 -0.142 0.000 2.140 31 E HA -0.200 4.144 4.350 -0.010 0.000 0.191 31 E C 0.299 176.896 176.600 -0.005 0.000 0.973 31 E CA 1.000 57.371 56.400 -0.048 0.000 0.829 31 E CB -0.346 29.322 29.700 -0.053 0.000 0.781 31 E HN 0.118 8.324 8.360 -0.155 0.060 0.466 32 E N -1.026 119.161 120.200 -0.022 0.000 2.468 32 E HA -0.343 4.012 4.350 0.007 0.000 0.263 32 E C 1.269 177.896 176.600 0.044 0.000 1.192 32 E CA 0.730 57.133 56.400 0.005 0.000 1.016 32 E CB -0.071 29.624 29.700 -0.009 0.000 0.980 32 E HN -0.581 7.745 8.360 -0.055 0.000 0.467 33 D N -1.781 118.647 120.400 0.048 0.000 4.137 33 D HA -0.435 4.235 4.640 0.050 0.000 0.214 33 D C -0.051 176.292 176.300 0.071 0.000 1.236 33 D CA 3.653 57.693 54.000 0.066 0.000 2.360 33 D CB -1.194 39.663 40.800 0.096 0.000 1.205 33 D HN 0.553 9.263 8.370 0.032 -0.320 0.406 34 D N -0.134 120.325 120.400 0.099 0.000 2.084 34 D HA -0.211 4.672 4.640 0.075 -0.198 0.194 34 D C 2.189 178.522 176.300 0.056 0.000 0.990 34 D CA 2.258 56.311 54.000 0.088 0.000 0.826 34 D CB 1.174 42.052 40.800 0.130 0.000 0.971 34 D HN -0.096 8.284 8.370 0.128 0.067 0.453 35 E N -4.247 115.981 120.200 0.047 0.000 4.474 35 E HA -0.524 3.905 4.350 0.020 -0.067 0.187 35 E C 0.012 176.625 176.600 0.021 0.000 1.300 35 E CA 2.471 58.887 56.400 0.027 0.000 2.301 35 E CB -1.283 28.430 29.700 0.022 0.000 1.864 35 E HN 0.251 8.644 8.360 0.055 0.000 0.361 36 E N 0.711 120.924 120.200 0.021 0.000 2.481 36 E HA -0.116 4.239 4.350 0.009 0.000 0.263 36 E C -0.995 175.611 176.600 0.010 0.000 0.992 36 E CA -0.549 55.858 56.400 0.012 0.000 0.938 36 E CB -0.232 29.474 29.700 0.008 0.000 0.933 36 E HN -0.278 8.024 8.360 0.025 0.073 0.453 37 P HA 0.106 4.530 4.420 0.006 0.000 0.226 37 P C -1.487 175.812 177.300 -0.001 0.000 1.783 37 P CA -0.453 62.648 63.100 0.002 0.000 0.980 37 P CB -1.582 30.117 31.700 -0.001 0.000 1.967 38 N N 0.252 118.955 118.700 0.004 0.000 2.395 38 N HA -0.138 4.596 4.740 -0.011 0.000 0.175 38 N C 2.083 177.596 175.510 0.004 0.000 1.029 38 N CA 1.313 54.363 53.050 -0.000 0.000 0.897 38 N CB -0.717 37.773 38.487 0.005 0.000 0.991 38 N HN 0.335 8.657 8.380 0.011 0.065 0.441 39 V N 2.533 122.454 119.914 0.012 0.000 2.220 39 V HA -0.335 3.797 4.120 0.018 0.000 0.250 39 V C -0.059 176.038 176.094 0.006 0.000 1.056 39 V CA 4.361 66.669 62.300 0.014 0.000 1.016 39 V CB -2.086 29.748 31.823 0.017 0.000 0.639 39 V HN 0.239 8.439 8.190 0.016 0.000 0.446 40 P HA 0.117 4.537 4.420 -0.001 0.000 0.249 40 P C -0.953 176.342 177.300 -0.008 0.000 1.241 40 P CA -0.706 62.393 63.100 -0.002 0.000 0.781 40 P CB -0.317 31.382 31.700 -0.002 0.000 1.088 41 c N -1.294 117.299 118.600 -0.011 0.000 3.886 41 c HA -0.392 4.208 4.570 -0.023 -0.045 0.295 41 c C 1.534 175.609 174.090 -0.024 0.000 1.411 41 c CA 0.059 56.374 56.329 -0.022 0.000 2.059 41 c CB -2.153 40.341 42.510 -0.027 0.000 1.329 41 c HN 0.162 8.138 8.230 -0.007 0.250 0.670 42 L N 1.734 122.947 121.223 -0.018 0.000 2.079 42 L HA -0.206 4.126 4.340 -0.014 0.000 0.210 42 L C 0.942 177.799 176.870 -0.022 0.000 1.081 42 L CA 2.796 57.626 54.840 -0.016 0.000 0.752 42 L CB 0.012 42.065 42.059 -0.009 0.000 0.896 42 L HN 0.319 8.541 8.230 -0.013 0.000 0.433 43 V N -5.506 114.390 119.914 -0.029 0.000 2.313 43 V HA -0.483 3.619 4.120 -0.030 0.000 0.253 43 V C 1.602 177.662 176.094 -0.055 0.000 1.070 43 V CA 2.437 64.711 62.300 -0.043 0.000 1.057 43 V CB -0.532 31.255 31.823 -0.060 0.000 0.653 43 V HN -0.308 7.851 8.190 -0.027 0.015 0.450 44 R N -4.838 115.626 120.500 -0.059 0.000 3.594 44 R HA -0.405 3.964 4.340 -0.048 -0.058 0.317 44 R C 0.071 176.322 176.300 -0.081 0.000 0.681 44 R CA 2.034 58.101 56.100 -0.054 0.000 1.656 44 R CB -1.520 28.761 30.300 -0.031 0.000 1.720 44 R HN 0.455 8.555 8.270 -0.052 0.139 0.480 45 V N -1.271 118.572 119.914 -0.118 0.000 2.106 45 V HA 0.012 4.081 4.120 -0.084 0.000 0.235 45 V C -0.057 175.830 176.094 -0.345 0.000 1.454 45 V CA -0.815 61.379 62.300 -0.177 0.000 1.458 45 V CB -2.468 29.270 31.823 -0.142 0.000 1.506 45 V HN -0.126 7.892 8.190 -0.101 0.111 0.498 46 c N 7.372 125.864 118.600 -0.181 0.000 3.155 46 c HA -0.162 4.267 4.570 -0.203 0.020 0.476 46 c C -0.785 173.266 174.090 -0.065 0.000 1.027 46 c CA 0.037 56.277 56.329 -0.148 0.000 1.093 46 c CB -3.220 39.246 42.510 -0.073 0.000 1.497 46 c HN 0.390 8.498 8.230 -0.109 0.057 0.586 47 H N 1.640 120.712 119.070 0.002 0.000 2.467 47 H HA 0.219 4.797 4.556 0.036 0.000 0.326 47 H C -0.527 174.816 175.328 0.024 0.000 1.094 47 H CA -2.990 53.072 56.048 0.022 0.000 1.253 47 H CB 0.358 30.134 29.762 0.023 0.000 1.439 47 H HN 0.356 8.214 8.280 -0.632 0.043 0.479 48 Q N 1.884 121.833 119.800 0.248 0.000 3.649 48 Q HA -0.507 4.098 4.340 0.261 -0.108 0.376 48 Q C -0.946 175.171 176.000 0.194 0.000 1.200 48 Q CA 1.486 57.454 55.803 0.275 0.000 1.043 48 Q CB -1.320 27.613 28.738 0.325 0.000 1.248 48 Q HN 0.755 9.168 8.270 0.237 0.000 0.553 49 D N 1.647 122.067 120.400 0.033 0.000 2.692 49 D HA 0.283 5.130 4.640 0.091 -0.152 0.290 49 D C -2.135 174.121 176.300 -0.074 0.000 1.281 49 D CA -0.805 53.207 54.000 0.021 0.000 0.804 49 D CB 4.292 45.106 40.800 0.023 0.000 1.331 49 D HN 0.274 8.487 8.370 -0.261 0.000 0.432 50 c N 1.274 119.868 118.600 -0.010 0.000 2.307 50 c HA 0.740 5.460 4.570 -0.032 -0.169 0.340 50 c C -0.021 174.034 174.090 -0.058 0.000 1.275 50 c CA -1.315 55.000 56.329 -0.024 0.000 1.811 50 c CB -0.878 41.640 42.510 0.014 0.000 2.372 50 c HN 0.367 8.607 8.230 0.017 0.000 0.531 51 V N 0.988 120.850 119.914 -0.085 0.000 3.102 51 V HA 0.586 4.781 4.120 -0.066 -0.115 0.312 51 V C -1.108 174.942 176.094 -0.073 0.000 1.135 51 V CA -3.941 58.310 62.300 -0.083 0.000 1.022 51 V CB 2.963 34.721 31.823 -0.109 0.000 1.056 51 V HN 0.976 9.110 8.190 -0.094 0.000 0.436 52 c N 2.186 120.743 118.600 -0.071 0.000 2.550 52 c HA -0.130 4.564 4.570 -0.083 -0.174 0.406 52 c C 1.652 175.737 174.090 -0.009 0.000 1.366 52 c CA 1.510 57.805 56.329 -0.056 0.000 1.712 52 c CB -1.960 40.529 42.510 -0.035 0.000 2.613 52 c HN 0.742 8.929 8.230 -0.072 0.000 0.608 53 E N 3.839 124.071 120.200 0.053 0.000 2.428 53 E HA -0.163 4.233 4.350 0.077 0.000 0.257 53 E C -0.084 176.660 176.600 0.240 0.000 1.197 53 E CA 0.463 56.963 56.400 0.167 0.000 0.974 53 E CB 1.131 30.969 29.700 0.229 0.000 0.976 53 E HN 0.180 8.515 8.360 -0.042 0.000 0.463 54 E N 0.450 120.724 120.200 0.123 0.000 2.608 54 E HA -0.302 4.027 4.350 -0.035 0.000 0.259 54 E C 0.868 177.424 176.600 -0.073 0.000 0.951 54 E CA 2.438 58.844 56.400 0.010 0.000 0.945 54 E CB -0.607 29.088 29.700 -0.008 0.000 0.916 54 E HN 0.461 8.884 8.360 0.106 0.000 0.477 55 G N 2.667 111.396 108.800 -0.118 0.000 2.347 55 G HA2 -0.466 3.478 3.960 -0.027 0.000 0.247 55 G HA3 -0.466 3.307 3.960 -0.310 0.000 0.247 55 G C -0.578 174.278 174.900 -0.074 0.000 1.037 55 G CA 0.141 45.146 45.100 -0.158 0.000 0.622 55 G HN 0.430 8.656 8.290 -0.108 0.000 0.521 56 F N 0.959 120.907 119.950 -0.003 0.000 2.371 56 F HA 0.511 5.121 4.527 0.138 0.000 0.329 56 F C -1.022 174.737 175.800 -0.068 0.000 1.107 56 F CA -0.561 57.463 58.000 0.040 0.000 1.137 56 F CB 1.079 40.077 39.000 -0.004 0.000 1.214 56 F HN -0.535 7.766 8.300 0.169 0.100 0.536 57 Y N -0.024 120.368 120.300 0.154 0.000 2.462 57 Y HA 0.452 5.138 4.550 0.043 -0.111 0.346 57 Y C -0.914 174.996 175.900 0.017 0.000 0.976 57 Y CA -1.245 56.884 58.100 0.049 0.000 1.044 57 Y CB 4.429 42.888 38.460 -0.002 0.000 1.230 57 Y HN 0.833 9.260 8.280 0.455 0.126 0.455 58 R N 1.064 121.624 120.500 0.100 0.000 2.357 58 R HA -0.089 4.423 4.340 0.036 -0.151 0.330 58 R C 0.841 177.174 176.300 0.056 0.000 1.102 58 R CA -0.595 55.537 56.100 0.053 0.000 0.974 58 R CB -1.697 28.613 30.300 0.018 0.000 1.002 58 R HN 0.658 8.863 8.270 0.069 0.106 0.463 59 N N 5.219 123.932 118.700 0.022 0.000 2.223 59 N HA -0.335 4.327 4.740 -0.130 0.000 0.185 59 N C -0.025 175.459 175.510 -0.044 0.000 1.016 59 N CA 3.610 56.620 53.050 -0.066 0.000 0.863 59 N CB 0.396 38.836 38.487 -0.078 0.000 0.983 59 N HN 0.392 8.685 8.380 0.032 0.107 0.429 60 K N -6.093 114.315 120.400 0.014 0.000 2.755 60 K HA 0.125 4.491 4.320 0.077 0.000 0.214 60 K C -1.374 175.249 176.600 0.038 0.000 1.572 60 K CA 1.978 58.294 56.287 0.048 0.000 1.020 60 K CB 2.379 34.913 32.500 0.057 0.000 1.905 60 K HN 0.061 8.292 8.250 0.012 0.027 0.467 61 D N -2.605 117.809 120.400 0.023 0.000 2.880 61 D HA -0.025 4.626 4.640 0.018 0.000 0.168 61 D C -0.624 175.678 176.300 0.002 0.000 1.452 61 D CA 0.836 54.846 54.000 0.016 0.000 1.553 61 D CB 0.742 41.552 40.800 0.016 0.000 1.386 61 D HN -0.081 8.300 8.370 0.019 0.000 0.208 62 D N -1.491 118.907 120.400 -0.005 0.000 2.340 62 D HA -0.064 4.561 4.640 -0.026 0.000 0.217 62 D C -0.091 176.190 176.300 -0.030 0.000 1.081 62 D CA -0.365 53.622 54.000 -0.021 0.000 0.842 62 D CB 0.361 41.148 40.800 -0.022 0.000 0.934 62 D HN 0.087 8.457 8.370 -0.000 0.000 0.511 63 K N 0.296 120.687 120.400 -0.014 0.000 2.449 63 K HA 0.012 4.317 4.320 -0.025 0.000 0.237 63 K C -1.018 175.574 176.600 -0.013 0.000 1.265 63 K CA -0.872 55.406 56.287 -0.014 0.000 1.193 63 K CB -2.719 29.781 32.500 0.000 0.000 1.515 63 K HN -0.025 8.225 8.250 -0.003 -0.001 0.259 64 c N 2.769 121.334 118.600 -0.058 0.000 2.518 64 c HA 0.080 4.844 4.570 0.006 -0.191 0.456 64 c C -0.061 173.972 174.090 -0.095 0.000 1.016 64 c CA -0.234 56.044 56.329 -0.085 0.000 1.210 64 c CB -2.682 39.704 42.510 -0.207 0.000 1.542 64 c HN 0.216 8.336 8.230 -0.081 0.061 0.545 65 V N -0.635 119.341 119.914 0.103 0.000 3.074 65 V HA 0.408 4.796 4.120 0.445 0.000 0.314 65 V C -0.968 175.329 176.094 0.338 0.000 1.117 65 V CA -3.417 59.041 62.300 0.263 0.000 1.014 65 V CB 2.628 34.529 31.823 0.129 0.000 1.057 65 V HN -0.203 8.012 8.190 0.106 0.039 0.438 66 S N 0.450 116.339 115.700 0.314 0.000 2.584 66 S HA -0.130 4.677 4.470 0.400 -0.097 0.270 66 S C 1.506 176.137 174.600 0.051 0.000 1.346 66 S CA 0.434 58.762 58.200 0.214 0.000 1.018 66 S CB 0.992 64.233 63.200 0.069 0.000 0.899 66 S HN 0.214 8.703 8.310 0.298 0.000 0.542 67 A N 6.040 128.774 122.820 -0.144 0.000 2.125 67 A HA -0.282 3.892 4.320 -0.243 0.000 0.219 67 A C 1.511 178.959 177.584 -0.227 0.000 1.156 67 A CA 2.949 54.789 52.037 -0.329 0.000 0.671 67 A CB -0.311 18.254 19.000 -0.725 0.000 0.794 67 A HN 0.953 8.980 8.150 -0.205 0.000 0.459 68 E N -1.494 118.614 120.200 -0.154 0.000 2.147 68 E HA -0.426 4.037 4.350 -0.106 -0.175 0.199 68 E C 2.052 178.611 176.600 -0.069 0.000 1.005 68 E CA 2.835 59.177 56.400 -0.097 0.000 0.810 68 E CB -0.449 29.214 29.700 -0.062 0.000 0.736 68 E HN -0.144 8.086 8.360 -0.142 0.045 0.460 69 D N -0.927 119.441 120.400 -0.052 0.000 2.077 69 D HA -0.163 4.465 4.640 -0.020 0.000 0.196 69 D C 1.633 177.887 176.300 -0.077 0.000 0.986 69 D CA 3.001 56.979 54.000 -0.037 0.000 0.829 69 D CB 0.571 41.368 40.800 -0.006 0.000 0.983 69 D HN -0.155 8.053 8.370 -0.044 0.136 0.453 70 c N 0.683 119.187 118.600 -0.160 0.000 2.363 70 c HA -0.481 3.912 4.570 -0.323 -0.017 0.274 70 c C 1.780 175.709 174.090 -0.268 0.000 1.183 70 c CA 3.140 59.259 56.329 -0.349 0.000 1.771 70 c CB -1.394 40.791 42.510 -0.542 0.000 2.059 70 c HN -0.526 7.712 8.230 -0.139 -0.092 0.455 71 E N -1.305 118.806 120.200 -0.149 0.000 2.118 71 E HA -0.369 4.091 4.350 0.184 0.000 0.195 71 E C 1.936 178.579 176.600 0.072 0.000 0.992 71 E CA 2.290 58.705 56.400 0.025 0.000 0.804 71 E CB -0.572 29.112 29.700 -0.026 0.000 0.741 71 E HN -0.155 8.095 8.360 -0.184 0.000 0.458 72 L N -2.563 118.674 121.223 0.023 0.000 2.072 72 L HA -0.160 4.199 4.340 0.030 0.000 0.205 72 L C 1.855 178.766 176.870 0.068 0.000 1.079 72 L CA 1.615 56.474 54.840 0.033 0.000 0.752 72 L CB 0.166 42.230 42.059 0.009 0.000 0.906 72 L HN -0.385 7.704 8.230 -0.016 0.132 0.436 73 D N 0.093 120.541 120.400 0.080 0.000 2.982 73 D HA -0.034 4.664 4.640 0.096 0.000 0.238 73 D C -1.984 174.488 176.300 0.287 0.000 1.168 73 D CA -0.171 53.904 54.000 0.125 0.000 0.947 73 D CB -1.610 39.235 40.800 0.074 0.000 1.147 73 D HN 0.115 8.324 8.370 0.035 0.183 0.450 74 N N -1.580 117.272 118.700 0.254 0.000 2.242 74 N HA 0.135 5.072 4.740 0.202 -0.076 0.292 74 N C -0.982 174.589 175.510 0.102 0.000 1.125 74 N CA -0.542 52.645 53.050 0.228 0.000 0.783 74 N CB 2.924 41.570 38.487 0.265 0.000 1.558 74 N HN -0.249 8.141 8.380 0.153 0.082 0.472 75 M N 4.097 123.752 119.600 0.090 0.000 3.596 75 M HA 0.130 4.582 4.480 -0.048 0.000 0.219 75 M C -0.322 175.793 176.300 -0.309 0.000 1.471 75 M CA -1.981 53.290 55.300 -0.049 0.000 1.644 75 M CB -2.570 30.053 32.600 0.038 0.000 1.083 75 M HN 0.677 9.498 8.290 0.173 -0.428 0.579 76 D N 4.687 124.984 120.400 -0.171 0.000 4.018 76 D HA -0.507 4.080 4.640 -0.088 0.000 0.207 76 D C -0.304 175.944 176.300 -0.086 0.000 1.219 76 D CA 4.094 57.985 54.000 -0.181 0.000 2.366 76 D CB -1.190 39.433 40.800 -0.296 0.000 1.202 76 D HN 0.404 8.664 8.370 -0.063 0.072 0.414 77 F N -1.861 118.096 119.950 0.012 0.000 2.381 77 F HA -0.513 4.065 4.527 0.085 0.000 0.286 77 F C 2.354 178.142 175.800 -0.020 0.000 1.184 77 F CA 2.732 60.746 58.000 0.023 0.000 1.382 77 F CB -0.422 38.563 39.000 -0.026 0.000 0.863 77 F HN -0.125 7.590 8.300 -0.848 0.076 0.550 78 I N -7.447 113.195 120.570 0.120 0.000 4.588 78 I HA -0.586 3.569 4.170 -0.026 0.000 0.053 78 I C -0.006 176.036 176.117 -0.126 0.000 0.617 78 I CA 2.452 63.702 61.300 -0.084 0.000 0.853 78 I CB -1.934 35.912 38.000 -0.257 0.000 0.779 78 I HN -0.261 8.324 8.210 0.176 -0.270 0.163 79 Y N 0.426 120.779 120.300 0.088 0.000 2.702 79 Y HA -0.144 4.430 4.550 0.039 0.000 0.336 79 Y C -1.587 174.329 175.900 0.026 0.000 1.235 79 Y CA -0.268 57.866 58.100 0.056 0.000 1.492 79 Y CB -0.944 37.554 38.460 0.064 0.000 1.308 79 Y HN -0.242 7.850 8.280 -0.201 0.067 0.589 80 P HA -0.199 4.369 4.420 -0.021 -0.161 0.265 80 P C 0.322 177.633 177.300 0.019 0.000 1.193 80 P CA -0.123 62.999 63.100 0.036 0.000 0.765 80 P CB 0.436 32.154 31.700 0.031 0.000 0.823 81 G N 4.234 112.985 108.800 -0.082 0.000 3.180 81 G HA2 -0.155 3.762 3.960 -0.071 0.000 0.252 81 G HA3 -0.155 3.670 3.960 -0.226 0.000 0.252 81 G C 0.069 174.934 174.900 -0.060 0.000 0.871 81 G CA -0.105 44.925 45.100 -0.116 0.000 1.979 81 G HN 0.553 8.760 8.290 -0.138 0.000 0.624 82 T N 2.438 116.982 114.554 -0.016 0.000 12.282 82 T HA -0.650 3.699 4.350 -0.002 0.000 0.404 82 T C 1.331 176.018 174.700 -0.021 0.000 1.460 82 T CA 3.380 65.473 62.100 -0.011 0.000 2.303 82 T CB -1.374 67.491 68.868 -0.005 0.000 2.746 82 T HN 0.311 8.466 8.240 0.008 0.089 0.738 83 R N 2.845 123.330 120.500 -0.025 0.000 2.134 83 R HA -0.206 4.122 4.340 -0.019 0.000 0.248 83 R C 0.245 176.524 176.300 -0.034 0.000 1.143 83 R CA 1.792 57.876 56.100 -0.026 0.000 0.957 83 R CB 0.175 30.460 30.300 -0.026 0.000 0.867 83 R HN 0.297 8.554 8.270 -0.023 0.000 0.441 84 N N -4.303 114.366 118.700 -0.051 0.000 3.217 84 N HA 0.215 4.926 4.740 -0.047 0.000 0.236 84 N C -2.665 172.788 175.510 -0.095 0.000 1.136 84 N CA -0.812 52.203 53.050 -0.058 0.000 0.997 84 N CB 2.069 40.526 38.487 -0.049 0.000 1.658 84 N HN 0.010 8.259 8.380 -0.061 0.094 0.527 85 P HA 0.000 4.404 4.420 -0.208 -0.109 0.216 85 P CA 0.000 63.008 63.100 -0.153 0.000 0.800 85 P CB 0.000 31.628 31.700 -0.120 0.000 0.726