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 2e73_1_A DATA FIRST_RESID 29 DATA SEQUENCE GSSGSSGHKF TARFFKQPTF CSHCTDFIWG IGKQGLQCQV CSFVVHRRCH DATA SEQUENCE EFVTFECPGA GKGPQTDDPR NKHKFRL 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 29 G HA2 0.000 nan 3.960 nan 0.000 0.000 29 G HA3 0.000 3.962 3.960 0.003 0.000 0.000 29 G C 0.000 174.901 174.900 0.001 0.000 0.000 29 G CA 0.000 45.100 45.100 0.000 0.000 0.000 30 S N 1.215 116.913 115.700 -0.003 0.000 2.430 30 S HA 0.056 4.526 4.470 -0.001 0.000 0.282 30 S C 0.285 174.888 174.600 0.006 0.000 1.186 30 S CA -0.347 57.852 58.200 -0.002 0.000 1.060 30 S CB 0.697 63.892 63.200 -0.009 0.000 0.966 30 S HN -0.037 8.268 8.310 -0.007 0.000 0.501 31 S N 5.166 120.871 115.700 0.008 0.000 2.488 31 S HA 0.108 4.590 4.470 0.020 0.000 0.278 31 S C 0.109 174.718 174.600 0.016 0.000 1.259 31 S CA 0.208 58.416 58.200 0.015 0.000 1.061 31 S CB 0.487 63.694 63.200 0.012 0.000 0.910 31 S HN 0.307 8.621 8.310 0.006 0.000 0.491 32 G N 4.178 112.994 108.800 0.025 0.000 2.220 32 G HA2 -0.185 3.791 3.960 0.027 0.000 0.221 32 G HA3 -0.185 3.786 3.960 0.018 0.000 0.221 32 G C -0.138 174.788 174.900 0.043 0.000 2.189 32 G CA -0.491 44.625 45.100 0.027 0.000 1.153 32 G HN 0.018 8.328 8.290 0.033 0.000 0.621 33 S N 2.305 118.048 115.700 0.072 0.000 2.371 33 S HA -0.003 4.542 4.470 0.126 0.000 0.224 33 S C 1.183 175.857 174.600 0.123 0.000 1.029 33 S CA 0.766 59.043 58.200 0.129 0.000 0.978 33 S CB 0.159 63.471 63.200 0.186 0.000 0.833 33 S HN -0.005 8.344 8.310 0.065 0.000 0.466 34 S N 0.838 116.584 115.700 0.077 0.000 3.486 34 S HA -0.168 4.311 4.470 0.015 0.000 0.371 34 S C -0.350 174.295 174.600 0.075 0.000 1.001 34 S CA 0.534 58.761 58.200 0.045 0.000 1.164 34 S CB -0.364 62.852 63.200 0.026 0.000 0.911 34 S HN 0.082 8.428 8.310 0.061 0.000 0.472 35 G N -3.028 105.854 108.800 0.136 0.000 3.195 35 G HA2 0.192 4.243 3.960 0.152 0.000 0.217 35 G HA3 0.192 4.463 3.960 0.519 0.000 0.217 35 G C -1.710 173.202 174.900 0.020 0.000 1.166 35 G CA -0.738 44.499 45.100 0.228 0.000 0.812 35 G HN -0.483 7.876 8.290 0.133 0.011 0.617 36 H N -0.885 118.130 119.070 -0.091 0.000 2.509 36 H HA 0.035 4.417 4.556 -0.291 0.000 0.360 36 H C 0.495 175.531 175.328 -0.487 0.000 1.398 36 H CA 0.614 56.359 56.048 -0.505 0.000 1.429 36 H CB 1.310 30.422 29.762 -1.083 0.000 1.611 36 H HN -0.112 8.488 8.280 0.533 0.000 0.606 37 K N 1.633 121.862 120.400 -0.285 0.000 3.165 37 K HA -0.017 4.251 4.320 -0.087 0.000 0.270 37 K C -0.590 175.926 176.600 -0.140 0.000 1.111 37 K CA -1.197 54.998 56.287 -0.153 0.000 1.216 37 K CB -1.310 31.140 32.500 -0.083 0.000 1.229 37 K HN 0.226 8.333 8.250 -0.238 0.000 0.435 38 F N 0.565 120.495 119.950 -0.033 0.000 2.629 38 F HA -0.229 4.278 4.527 -0.034 0.000 0.377 38 F C 0.336 176.095 175.800 -0.070 0.000 1.101 38 F CA 1.311 59.249 58.000 -0.103 0.000 1.301 38 F CB 0.100 38.881 39.000 -0.366 0.000 1.062 38 F HN -0.567 7.320 8.300 -0.482 0.124 0.583 39 T N 3.429 118.078 114.554 0.158 0.000 3.291 39 T HA -0.016 4.380 4.350 0.076 0.000 0.344 39 T C -1.392 173.341 174.700 0.055 0.000 1.293 39 T CA -0.863 61.286 62.100 0.082 0.000 1.108 39 T CB 2.133 71.031 68.868 0.050 0.000 1.231 39 T HN -0.092 8.271 8.240 0.205 0.000 0.474 40 A N 6.841 129.683 122.820 0.036 0.000 2.580 40 A HA -0.114 4.208 4.320 0.003 0.000 0.244 40 A C -0.564 176.986 177.584 -0.056 0.000 1.045 40 A CA 1.292 53.329 52.037 0.000 0.000 0.761 40 A CB 0.184 19.194 19.000 0.015 0.000 0.962 40 A HN 0.439 8.615 8.150 0.043 0.000 0.512 41 R N 5.896 126.270 120.500 -0.211 0.000 2.510 41 R HA 0.286 4.575 4.340 -0.085 0.000 0.287 41 R C -1.890 173.991 176.300 -0.698 0.000 1.084 41 R CA -0.843 55.049 56.100 -0.347 0.000 0.934 41 R CB 2.829 32.884 30.300 -0.408 0.000 1.201 41 R HN -0.304 7.813 8.270 -0.255 0.000 0.431 42 F N 3.508 123.219 119.950 -0.398 0.000 2.629 42 F HA -0.136 4.277 4.527 -0.189 0.000 0.377 42 F C -0.956 174.623 175.800 -0.367 0.000 1.101 42 F CA -0.900 56.936 58.000 -0.272 0.000 1.301 42 F CB 0.305 39.256 39.000 -0.082 0.000 1.062 42 F HN 0.039 8.557 8.300 0.364 0.000 0.583 43 F N 6.522 126.505 119.950 0.054 0.000 2.451 43 F HA 0.176 4.527 4.527 -0.294 0.000 0.367 43 F C 0.098 175.884 175.800 -0.023 0.000 1.100 43 F CA -2.070 55.889 58.000 -0.068 0.000 1.171 43 F CB 0.806 39.829 39.000 0.038 0.000 1.405 43 F HN -0.025 8.426 8.300 0.252 0.000 0.482 44 K N 1.439 121.893 120.400 0.089 0.000 2.211 44 K HA -0.282 4.061 4.320 0.039 0.000 0.204 44 K C -0.285 176.113 176.600 -0.336 0.000 1.047 44 K CA 1.639 57.913 56.287 -0.020 0.000 0.935 44 K CB -0.131 32.413 32.500 0.074 0.000 0.728 44 K HN 0.478 8.721 8.250 -0.012 0.000 0.452 45 Q N -1.204 118.444 119.800 -0.254 0.000 2.241 45 Q HA 0.477 4.530 4.340 -0.479 0.000 0.262 45 Q C -2.371 173.406 176.000 -0.372 0.000 1.014 45 Q CA -3.731 51.862 55.803 -0.351 0.000 0.885 45 Q CB 1.058 29.684 28.738 -0.188 0.000 1.311 45 Q HN -0.385 7.795 8.270 -0.093 0.034 0.461 46 P HA 0.018 4.466 4.420 0.046 0.000 0.266 46 P C -1.140 176.142 177.300 -0.031 0.000 1.419 46 P CA -0.132 62.903 63.100 -0.109 0.000 1.112 46 P CB -0.571 31.119 31.700 -0.018 0.000 1.438 47 T N 4.570 119.065 114.554 -0.098 0.000 2.903 47 T HA -0.114 4.067 4.350 -0.282 0.000 0.314 47 T C -1.821 172.805 174.700 -0.124 0.000 1.078 47 T CA 1.467 63.400 62.100 -0.277 0.000 1.114 47 T CB 0.980 69.402 68.868 -0.744 0.000 0.987 47 T HN -0.236 7.987 8.240 -0.028 0.000 0.548 48 F N 5.670 125.437 119.950 -0.306 0.000 2.460 48 F HA 0.262 4.624 4.527 -0.275 0.000 0.341 48 F C -0.933 174.666 175.800 -0.335 0.000 1.130 48 F CA -1.501 56.321 58.000 -0.295 0.000 0.962 48 F CB 1.863 40.697 39.000 -0.276 0.000 1.171 48 F HN -0.035 8.206 8.300 -0.099 0.000 0.436 49 C N 9.587 128.524 119.300 -0.604 0.000 2.651 49 C HA 0.041 4.423 4.460 -0.428 -0.179 0.410 49 C C -0.335 174.535 174.990 -0.200 0.000 1.372 49 C CA -0.813 57.928 59.018 -0.462 0.000 1.707 49 C CB -0.246 27.177 27.740 -0.527 0.000 2.501 49 C HN 0.087 7.831 8.230 -0.811 0.000 0.598 50 S N 8.648 124.276 115.700 -0.120 0.000 2.596 50 S HA 0.040 4.689 4.470 0.300 0.000 0.248 50 S C -0.679 174.005 174.600 0.140 0.000 1.162 50 S CA 0.755 58.993 58.200 0.064 0.000 1.185 50 S CB -1.001 62.190 63.200 -0.015 0.000 0.833 50 S HN 0.481 8.574 8.310 -0.363 0.000 0.472 51 H N 0.584 119.670 119.070 0.027 0.000 1.920 51 H HA 0.159 4.854 4.556 0.231 0.000 0.186 51 H C 0.383 175.754 175.328 0.073 0.000 0.924 51 H CA 1.275 57.406 56.048 0.139 0.000 1.039 51 H CB 1.724 31.601 29.762 0.191 0.000 1.126 51 H HN -0.494 7.743 8.280 0.090 0.097 0.379 52 C N -2.810 116.605 119.300 0.192 0.000 2.673 52 C HA 0.254 4.709 4.460 -0.008 0.000 0.264 52 C C 0.229 175.208 174.990 -0.018 0.000 1.304 52 C CA -0.428 58.634 59.018 0.073 0.000 1.727 52 C CB 1.026 28.842 27.740 0.125 0.000 1.932 52 C HN -0.178 8.214 8.230 0.270 0.000 0.563 53 T N 0.412 114.928 114.554 -0.064 0.000 4.223 53 T HA -0.466 3.892 4.350 -0.144 -0.094 0.347 53 T C -1.669 172.849 174.700 -0.303 0.000 0.755 53 T CA 1.183 63.204 62.100 -0.131 0.000 1.967 53 T CB -1.792 67.091 68.868 0.024 0.000 1.861 53 T HN 0.040 8.210 8.240 -0.043 0.044 0.898 54 D N -0.956 119.181 120.400 -0.439 0.000 2.566 54 D HA 0.267 4.771 4.640 -0.226 0.000 0.254 54 D C -1.456 174.569 176.300 -0.457 0.000 1.090 54 D CA -1.436 52.395 54.000 -0.282 0.000 1.034 54 D CB 2.965 43.739 40.800 -0.043 0.000 1.434 54 D HN -0.464 7.648 8.370 -0.431 0.000 0.509 55 F N -2.886 116.988 119.950 -0.127 0.000 2.370 55 F HA 0.110 4.534 4.527 -0.171 0.000 0.324 55 F C 1.467 177.360 175.800 0.153 0.000 1.116 55 F CA 0.542 58.513 58.000 -0.048 0.000 1.123 55 F CB 1.025 40.041 39.000 0.025 0.000 1.238 55 F HN 0.255 8.837 8.300 0.470 0.000 0.536 56 I N -0.195 120.549 120.570 0.291 0.000 3.673 56 I HA 0.143 4.565 4.170 0.419 0.000 0.281 56 I C -0.432 175.847 176.117 0.270 0.000 1.182 56 I CA 0.990 62.447 61.300 0.263 0.000 1.391 56 I CB 1.968 39.965 38.000 -0.005 0.000 1.383 56 I HN 0.017 8.383 8.210 0.259 0.000 0.456 57 W N 2.708 124.080 121.300 0.119 0.000 2.688 57 W HA -0.256 4.477 4.660 0.122 0.000 0.402 57 W C -0.525 176.053 176.519 0.099 0.000 1.188 57 W CA 2.092 59.507 57.345 0.115 0.000 1.561 57 W CB -1.483 28.041 29.460 0.106 0.000 1.653 57 W HN -0.301 8.131 8.180 0.420 0.000 0.442 58 G N 5.991 114.627 108.800 -0.273 0.000 4.077 58 G HA2 -0.256 3.439 3.960 -0.443 0.000 0.199 58 G HA3 -0.256 3.623 3.960 -0.136 0.000 0.199 58 G C -0.992 173.815 174.900 -0.154 0.000 1.302 58 G CA 0.338 45.279 45.100 -0.265 0.000 0.918 58 G HN -0.247 7.902 8.290 -0.236 0.000 0.369 59 I N -0.532 120.006 120.570 -0.053 0.000 3.699 59 I HA 0.181 4.316 4.170 -0.058 0.000 0.306 59 I C -0.097 176.003 176.117 -0.028 0.000 1.320 59 I CA -1.161 60.117 61.300 -0.037 0.000 1.220 59 I CB -1.441 36.552 38.000 -0.012 0.000 1.075 59 I HN -0.461 7.754 8.210 0.008 0.000 0.437 60 G N 1.624 110.385 108.800 -0.064 0.000 2.362 60 G HA2 -0.277 3.642 3.960 -0.068 0.000 0.517 60 G HA3 -0.277 3.820 3.960 -0.009 -0.143 0.517 60 G C -2.012 172.878 174.900 -0.016 0.000 1.256 60 G CA -0.623 44.452 45.100 -0.042 0.000 1.027 60 G HN -0.992 7.093 8.290 -0.124 0.130 0.491 61 K N 0.389 120.804 120.400 0.025 0.000 3.010 61 K HA 0.236 4.625 4.320 0.115 0.000 0.211 61 K C -0.691 175.980 176.600 0.118 0.000 1.146 61 K CA -0.786 55.549 56.287 0.080 0.000 1.070 61 K CB -0.038 32.496 32.500 0.056 0.000 0.908 61 K HN 0.241 8.501 8.250 0.018 0.000 0.463 62 Q N 0.664 120.544 119.800 0.134 0.000 2.571 62 Q HA 0.159 4.565 4.340 0.110 0.000 0.222 62 Q C -0.954 175.152 176.000 0.177 0.000 1.167 62 Q CA -0.585 55.301 55.803 0.139 0.000 0.966 62 Q CB -0.359 28.455 28.738 0.127 0.000 1.274 62 Q HN 0.039 8.322 8.270 0.131 0.066 0.552 63 G N 0.095 109.027 108.800 0.221 0.000 2.753 63 G HA2 0.518 4.565 3.960 0.145 0.000 0.282 63 G HA3 0.518 4.826 3.960 0.580 0.000 0.282 63 G C -3.055 172.075 174.900 0.383 0.000 1.512 63 G CA 0.182 45.484 45.100 0.337 0.000 1.076 63 G HN -0.358 8.047 8.290 0.192 0.000 0.545 64 L N 4.304 125.672 121.223 0.242 0.000 2.294 64 L HA 0.340 4.818 4.340 0.229 0.000 0.283 64 L C -1.220 175.884 176.870 0.390 0.000 1.015 64 L CA -1.084 53.917 54.840 0.268 0.000 0.831 64 L CB 1.402 43.568 42.059 0.177 0.000 1.217 64 L HN -0.393 7.914 8.230 0.128 0.000 0.420 65 Q N 4.210 124.232 119.800 0.371 0.000 2.241 65 Q HA 0.114 4.601 4.340 0.245 0.000 0.254 65 Q C -1.244 174.855 176.000 0.165 0.000 0.917 65 Q CA -0.959 55.015 55.803 0.284 0.000 0.919 65 Q CB 1.840 30.777 28.738 0.331 0.000 1.237 65 Q HN 0.181 8.648 8.270 0.328 0.000 0.434 66 C N 7.159 126.510 119.300 0.085 0.000 2.585 66 C HA 0.093 4.483 4.460 -0.117 0.000 0.406 66 C C 0.111 175.121 174.990 0.033 0.000 1.312 66 C CA -0.319 58.679 59.018 -0.034 0.000 1.924 66 C CB 1.596 29.297 27.740 -0.065 0.000 2.578 66 C HN 0.078 8.269 8.230 0.125 0.114 0.580 67 Q N 7.129 126.935 119.800 0.009 0.000 2.239 67 Q HA 0.013 4.375 4.340 0.036 0.000 0.219 67 Q C -1.155 174.860 176.000 0.025 0.000 0.901 67 Q CA 1.135 56.951 55.803 0.023 0.000 0.949 67 Q CB -1.120 27.626 28.738 0.013 0.000 1.038 67 Q HN 0.712 8.968 8.270 -0.023 0.000 0.458 68 V N -1.358 118.582 119.914 0.043 0.000 3.161 68 V HA 0.088 4.228 4.120 0.033 0.000 0.221 68 V C 0.011 176.158 176.094 0.088 0.000 1.296 68 V CA 1.118 63.448 62.300 0.049 0.000 1.306 68 V CB 1.308 33.147 31.823 0.027 0.000 1.171 68 V HN -0.388 7.709 8.190 0.056 0.127 0.513 69 C N -2.651 116.738 119.300 0.148 0.000 2.760 69 C HA 0.429 4.972 4.460 0.139 0.000 0.293 69 C C 0.027 175.133 174.990 0.194 0.000 1.383 69 C CA -1.858 57.271 59.018 0.184 0.000 1.771 69 C CB -0.026 27.878 27.740 0.274 0.000 2.353 69 C HN -0.479 7.854 8.230 0.172 0.000 0.578 70 S N 0.796 116.581 115.700 0.142 0.000 3.462 70 S HA -0.459 4.224 4.470 0.096 -0.155 0.370 70 S C -1.541 173.149 174.600 0.150 0.000 1.028 70 S CA 1.256 59.525 58.200 0.114 0.000 1.119 70 S CB -0.919 62.324 63.200 0.073 0.000 0.906 70 S HN -0.178 8.124 8.310 0.115 0.077 0.471 71 F N 0.922 120.885 119.950 0.023 0.000 2.334 71 F HA -0.011 4.528 4.527 0.020 0.000 0.365 71 F C -1.579 174.264 175.800 0.072 0.000 1.124 71 F CA -0.390 57.620 58.000 0.016 0.000 1.166 71 F CB 0.656 39.636 39.000 -0.034 0.000 1.355 71 F HN -0.680 7.765 8.300 0.273 0.019 0.532 72 V N 9.047 128.819 119.914 -0.236 0.000 2.407 72 V HA 0.413 4.847 4.120 0.114 -0.246 0.278 72 V C -1.785 174.107 176.094 -0.335 0.000 1.037 72 V CA -2.872 59.346 62.300 -0.137 0.000 0.900 72 V CB 1.683 33.401 31.823 -0.174 0.000 0.983 72 V HN -0.172 7.783 8.190 -0.312 0.048 0.459 73 V N 2.125 121.939 119.914 -0.166 0.000 2.888 73 V HA 0.560 4.456 4.120 -0.374 0.000 0.309 73 V C -0.991 174.983 176.094 -0.199 0.000 1.114 73 V CA -2.634 59.515 62.300 -0.252 0.000 0.940 73 V CB 3.780 35.516 31.823 -0.146 0.000 1.021 73 V HN -0.101 8.106 8.190 0.029 0.000 0.426 74 H N 4.890 123.906 119.070 -0.090 0.000 3.077 74 H HA -0.131 4.643 4.556 -0.013 -0.226 0.361 74 H C 1.640 176.930 175.328 -0.064 0.000 1.195 74 H CA 2.396 58.418 56.048 -0.044 0.000 1.389 74 H CB 0.340 30.089 29.762 -0.021 0.000 1.323 74 H HN 0.084 8.125 8.280 -0.397 0.000 0.606 75 R N 0.729 121.295 120.500 0.109 0.000 2.096 75 R HA -0.430 3.908 4.340 -0.003 0.000 0.240 75 R C 1.843 178.142 176.300 -0.001 0.000 1.139 75 R CA 4.188 60.309 56.100 0.035 0.000 0.952 75 R CB -0.012 30.317 30.300 0.047 0.000 0.854 75 R HN 0.162 8.531 8.270 0.166 0.000 0.436 76 R N -2.261 118.257 120.500 0.031 0.000 2.090 76 R HA -0.104 4.153 4.340 -0.139 0.000 0.228 76 R C 1.701 178.017 176.300 0.027 0.000 1.110 76 R CA 2.466 58.556 56.100 -0.015 0.000 0.973 76 R CB -1.544 28.818 30.300 0.104 0.000 0.869 76 R HN 0.013 8.331 8.270 0.080 0.000 0.440 77 C N -1.001 118.384 119.300 0.142 0.000 2.411 77 C HA -0.211 4.444 4.460 0.326 0.000 0.279 77 C C 2.005 176.922 174.990 -0.123 0.000 1.288 77 C CA 4.284 63.349 59.018 0.077 0.000 1.764 77 C CB -2.480 25.264 27.740 0.008 0.000 1.974 77 C HN 0.161 8.412 8.230 0.159 0.075 0.498 78 H N 2.087 120.947 119.070 -0.351 0.000 2.252 78 H HA -0.425 3.555 4.556 -0.961 0.000 0.292 78 H C 1.650 176.807 175.328 -0.285 0.000 1.082 78 H CA 3.624 59.270 56.048 -0.670 0.000 1.229 78 H CB -0.526 28.699 29.762 -0.895 0.000 1.353 78 H HN 0.118 8.304 8.280 -0.124 0.020 0.488 79 E N -0.595 119.146 120.200 -0.766 0.000 2.085 79 E HA -0.325 3.568 4.350 -0.760 0.000 0.194 79 E C 1.526 177.959 176.600 -0.279 0.000 0.994 79 E CA 2.383 58.384 56.400 -0.664 0.000 0.801 79 E CB -0.792 28.520 29.700 -0.647 0.000 0.743 79 E HN -0.218 7.743 8.360 -0.664 0.000 0.453 80 F N -0.814 119.046 119.950 -0.149 0.000 2.161 80 F HA -0.260 4.265 4.527 -0.003 0.000 0.300 80 F C 1.384 177.207 175.800 0.037 0.000 1.089 80 F CA 2.268 60.241 58.000 -0.045 0.000 1.282 80 F CB 0.245 39.219 39.000 -0.043 0.000 1.010 80 F HN -0.827 7.260 8.300 -0.355 0.000 0.485 81 V N -0.190 119.820 119.914 0.160 0.000 2.780 81 V HA -0.344 4.011 4.120 0.392 0.000 0.301 81 V C -0.085 176.207 176.094 0.329 0.000 1.168 81 V CA 1.529 64.010 62.300 0.303 0.000 1.305 81 V CB 0.184 32.257 31.823 0.417 0.000 0.858 81 V HN -0.019 7.986 8.190 0.031 0.204 0.502 82 T N 4.273 119.042 114.554 0.357 0.000 2.964 82 T HA 0.032 4.503 4.350 0.202 0.000 0.249 82 T C -0.151 174.685 174.700 0.228 0.000 1.000 82 T CA -0.456 61.795 62.100 0.252 0.000 0.992 82 T CB 0.878 69.877 68.868 0.219 0.000 1.087 82 T HN -0.107 8.395 8.240 0.437 0.000 0.489 83 F N 3.723 123.754 119.950 0.136 0.000 2.628 83 F HA -0.155 4.398 4.527 0.043 0.000 0.362 83 F C -0.948 174.900 175.800 0.080 0.000 1.148 83 F CA -0.184 57.855 58.000 0.065 0.000 1.352 83 F CB 0.750 39.727 39.000 -0.037 0.000 1.081 83 F HN -0.650 7.913 8.300 0.438 0.000 0.605 84 E N 6.871 126.394 120.200 -1.128 0.000 2.115 84 E HA 0.087 4.056 4.350 -0.635 0.000 0.282 84 E C -1.367 174.328 176.600 -1.507 0.000 0.987 84 E CA -1.198 54.613 56.400 -0.982 0.000 0.797 84 E CB -0.029 29.369 29.700 -0.504 0.000 1.086 84 E HN 0.205 7.992 8.360 -0.956 0.000 0.397 85 C N 6.501 125.178 119.300 -1.039 0.000 2.465 85 C HA -0.110 4.195 4.460 -0.257 0.000 0.402 85 C C -0.503 174.282 174.990 -0.341 0.000 1.448 85 C CA -0.720 57.923 59.018 -0.625 0.000 1.589 85 C CB 0.281 27.591 27.740 -0.716 0.000 2.535 85 C HN 0.530 8.182 8.230 -0.962 0.000 0.600 86 P HA -0.103 4.316 4.420 -0.003 0.000 0.221 86 P C -0.350 176.938 177.300 -0.019 0.000 1.150 86 P CA 1.830 64.945 63.100 0.025 0.000 0.800 86 P CB 0.840 32.633 31.700 0.154 0.000 0.787 87 G N -4.253 104.530 108.800 -0.028 0.000 2.645 87 G HA2 0.041 3.987 3.960 -0.024 0.000 0.207 87 G HA3 0.041 3.993 3.960 -0.014 0.000 0.207 87 G C -1.444 173.411 174.900 -0.075 0.000 1.145 87 G CA -0.556 44.524 45.100 -0.034 0.000 0.831 87 G HN -0.613 7.641 8.290 -0.017 0.025 0.563 88 A N 1.818 124.565 122.820 -0.121 0.000 2.444 88 A HA 0.013 4.270 4.320 -0.106 0.000 0.287 88 A C 0.009 177.491 177.584 -0.171 0.000 1.195 88 A CA 0.197 52.143 52.037 -0.151 0.000 0.858 88 A CB -0.862 18.011 19.000 -0.211 0.000 1.117 88 A HN -0.733 7.340 8.150 -0.127 0.000 0.521 89 G N 4.761 113.491 108.800 -0.118 0.000 3.597 89 G HA2 -0.358 3.550 3.960 -0.086 0.000 0.256 89 G HA3 -0.358 3.520 3.960 -0.136 0.000 0.256 89 G C -0.701 174.145 174.900 -0.089 0.000 1.792 89 G CA -0.007 45.028 45.100 -0.108 0.000 1.219 89 G HN 0.095 8.330 8.290 -0.092 0.000 0.577 90 K N 4.625 124.962 120.400 -0.105 0.000 2.126 90 K HA 0.165 4.448 4.320 -0.061 0.000 0.257 90 K C -0.235 176.328 176.600 -0.062 0.000 1.007 90 K CA -0.338 55.903 56.287 -0.078 0.000 0.928 90 K CB 1.352 33.801 32.500 -0.085 0.000 1.013 90 K HN -0.029 8.136 8.250 -0.141 0.000 0.473 91 G N -0.872 107.904 108.800 -0.039 0.000 2.509 91 G HA2 0.298 4.243 3.960 -0.025 0.000 0.269 91 G HA3 0.298 4.247 3.960 -0.018 0.000 0.269 91 G C -2.134 172.759 174.900 -0.012 0.000 1.416 91 G CA -1.539 43.547 45.100 -0.023 0.000 1.052 91 G HN 0.040 8.309 8.290 -0.036 0.000 0.542 92 P HA -0.002 4.432 4.420 0.023 0.000 0.269 92 P C -0.816 176.492 177.300 0.013 0.000 1.252 92 P CA 0.065 63.173 63.100 0.014 0.000 0.780 92 P CB -0.428 31.280 31.700 0.014 0.000 0.829 93 Q N 4.886 124.698 119.800 0.021 0.000 2.651 93 Q HA -0.134 4.213 4.340 0.011 0.000 0.224 93 Q C 0.609 176.621 176.000 0.019 0.000 1.094 93 Q CA 0.014 55.829 55.803 0.020 0.000 1.018 93 Q CB -0.412 28.346 28.738 0.033 0.000 1.292 93 Q HN -0.013 8.276 8.270 0.031 0.000 0.588 94 T N -5.737 108.827 114.554 0.017 0.000 2.653 94 T HA -0.350 4.007 4.350 0.011 0.000 0.268 94 T C 0.074 174.784 174.700 0.017 0.000 1.035 94 T CA 1.827 63.936 62.100 0.014 0.000 1.154 94 T CB -0.162 68.713 68.868 0.013 0.000 0.862 94 T HN 0.105 8.355 8.240 0.016 0.000 0.441 95 D N 3.129 123.542 120.400 0.022 0.000 2.364 95 D HA -0.066 4.585 4.640 0.019 0.000 0.236 95 D C -1.042 175.272 176.300 0.024 0.000 1.221 95 D CA 0.682 54.696 54.000 0.023 0.000 0.891 95 D CB 0.563 41.379 40.800 0.027 0.000 1.190 95 D HN 0.089 8.471 8.370 0.025 0.002 0.449 96 D N -0.554 119.859 120.400 0.022 0.000 2.696 96 D HA 0.220 4.875 4.640 0.025 0.000 0.251 96 D C -1.032 175.282 176.300 0.024 0.000 1.188 96 D CA -2.466 51.548 54.000 0.023 0.000 0.876 96 D CB 1.219 42.031 40.800 0.020 0.000 1.334 96 D HN 0.029 8.411 8.370 0.020 0.000 0.540 97 P HA -0.054 4.379 4.420 0.021 0.000 0.215 97 P C -0.421 176.894 177.300 0.026 0.000 1.157 97 P CA 0.670 63.785 63.100 0.026 0.000 0.859 97 P CB 0.127 31.846 31.700 0.032 0.000 0.786 98 R N 0.469 120.987 120.500 0.031 0.000 2.740 98 R HA -0.088 4.276 4.340 0.041 0.000 0.263 98 R C -0.945 175.378 176.300 0.038 0.000 0.997 98 R CA 1.046 57.169 56.100 0.039 0.000 1.108 98 R CB 0.041 30.366 30.300 0.042 0.000 0.969 98 R HN -0.073 8.216 8.270 0.031 0.000 0.431 99 N N 0.835 119.564 118.700 0.048 0.000 3.102 99 N HA 0.068 4.832 4.740 0.040 0.000 0.299 99 N C -1.538 174.013 175.510 0.070 0.000 1.482 99 N CA -1.217 51.860 53.050 0.046 0.000 0.785 99 N CB 1.902 40.407 38.487 0.031 0.000 1.680 99 N HN -0.047 8.368 8.380 0.058 0.000 0.594 100 K N 1.474 121.913 120.400 0.064 0.000 2.513 100 K HA -0.298 4.080 4.320 0.096 0.000 0.275 100 K C -0.155 176.517 176.600 0.120 0.000 1.025 100 K CA 1.111 57.452 56.287 0.089 0.000 1.125 100 K CB 0.346 32.889 32.500 0.073 0.000 0.843 100 K HN 0.082 8.361 8.250 0.049 0.000 0.486 101 H N 2.621 121.722 119.070 0.051 0.000 2.607 101 H HA 0.065 4.640 4.556 0.032 0.000 0.367 101 H C 0.378 175.757 175.328 0.085 0.000 1.181 101 H CA 0.233 56.311 56.048 0.050 0.000 1.402 101 H CB 1.047 30.835 29.762 0.043 0.000 1.474 101 H HN 0.061 8.479 8.280 0.230 0.000 0.596 102 K N 2.747 122.870 120.400 -0.461 0.000 2.168 102 K HA -0.052 4.217 4.320 -0.086 0.000 0.258 102 K C -1.264 175.311 176.600 -0.041 0.000 1.010 102 K CA 0.141 56.267 56.287 -0.270 0.000 0.929 102 K CB 0.486 32.727 32.500 -0.433 0.000 0.998 102 K HN 0.262 7.814 8.250 -1.163 0.000 0.479 103 F N 1.711 121.636 119.950 -0.042 0.000 2.536 103 F HA 0.151 4.708 4.527 0.049 0.000 0.278 103 F C -0.250 175.550 175.800 -0.000 0.000 0.945 103 F CA 0.094 58.100 58.000 0.009 0.000 1.244 103 F CB -0.267 38.740 39.000 0.011 0.000 1.118 103 F HN -0.032 7.842 8.300 -0.711 0.000 0.725 104 R N 0.823 120.934 120.500 -0.649 0.000 2.747 104 R HA 0.013 4.320 4.340 -0.055 0.000 0.278 104 R C 0.758 176.905 176.300 -0.256 0.000 1.153 104 R CA -0.653 55.253 56.100 -0.323 0.000 1.206 104 R CB 0.259 30.318 30.300 -0.402 0.000 1.161 104 R HN -0.391 6.617 8.270 -2.103 0.000 0.589 105 L N 0.000 121.134 121.223 -0.148 0.000 0.000 105 L HA 0.000 4.290 4.340 -0.083 0.000 0.000 105 L CA 0.000 54.774 54.840 -0.110 0.000 0.000 105 L CB 0.000 42.018 42.059 -0.068 0.000 0.000 105 L HN 0.000 8.165 8.230 -0.108 0.000 0.000