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 2dim_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKGG VWRNTEDEIL KAAVMKYGKN QWSRIASLLH RKSAKQCKAR DATA SEQUENCE WYEWLDPSIK KTEWSGPSSG 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 0.000 1 G HA3 0.000 3.965 3.960 0.009 0.000 0.000 1 G C 0.000 174.903 174.900 0.005 0.000 0.000 1 G CA 0.000 45.105 45.100 0.008 0.000 0.000 2 S N 0.481 116.183 115.700 0.002 0.000 2.634 2 S HA 0.153 4.623 4.470 0.001 0.000 0.296 2 S C -0.598 173.999 174.600 -0.005 0.000 1.104 2 S CA -0.663 57.537 58.200 -0.000 0.000 0.920 2 S CB 1.933 65.134 63.200 0.000 0.000 1.111 2 S HN -0.437 7.874 8.310 0.001 0.000 0.493 3 S N 0.615 116.313 115.700 -0.004 0.000 2.558 3 S HA -0.024 4.440 4.470 -0.009 0.000 0.293 3 S C -0.191 174.400 174.600 -0.015 0.000 1.292 3 S CA 0.825 59.020 58.200 -0.008 0.000 1.063 3 S CB 0.504 63.703 63.200 -0.002 0.000 0.831 3 S HN 0.270 8.579 8.310 -0.001 0.000 0.499 4 G N 4.243 113.027 108.800 -0.028 0.000 2.345 4 G HA2 -0.112 3.829 3.960 -0.031 0.000 0.285 4 G HA3 -0.112 3.831 3.960 -0.028 0.000 0.285 4 G C -1.577 173.283 174.900 -0.067 0.000 1.297 4 G CA -0.313 44.765 45.100 -0.036 0.000 0.875 4 G HN 0.047 8.318 8.290 -0.032 0.000 0.506 5 S N -1.208 114.452 115.700 -0.066 0.000 3.186 5 S HA 0.080 4.465 4.470 -0.142 0.000 0.253 5 S C -0.059 174.502 174.600 -0.065 0.000 1.071 5 S CA 0.094 58.236 58.200 -0.096 0.000 0.796 5 S CB 1.262 64.404 63.200 -0.096 0.000 0.818 5 S HN 0.022 8.304 8.310 -0.046 0.000 0.498 6 S N 3.249 118.927 115.700 -0.036 0.000 2.579 6 S HA -0.020 4.442 4.470 -0.012 0.000 0.275 6 S C 0.503 175.098 174.600 -0.008 0.000 1.345 6 S CA 0.993 59.183 58.200 -0.016 0.000 1.031 6 S CB 0.598 63.793 63.200 -0.008 0.000 0.892 6 S HN -0.399 7.891 8.310 -0.034 0.000 0.529 7 G N 0.003 108.807 108.800 0.007 0.000 2.320 7 G HA2 -0.100 3.867 3.960 0.012 0.000 0.297 7 G HA3 -0.100 3.868 3.960 0.014 0.000 0.297 7 G C -2.000 172.919 174.900 0.031 0.000 1.344 7 G CA -0.324 44.785 45.100 0.015 0.000 0.851 7 G HN -0.184 8.113 8.290 0.012 0.000 0.567 8 K N 1.873 122.295 120.400 0.036 0.000 2.278 8 K HA -0.054 4.289 4.320 0.038 0.000 0.289 8 K C 0.809 177.453 176.600 0.074 0.000 1.080 8 K CA 0.239 56.553 56.287 0.045 0.000 0.934 8 K CB -0.349 32.174 32.500 0.039 0.000 1.093 8 K HN 0.133 8.401 8.250 0.031 0.000 0.459 9 G N 5.938 114.791 108.800 0.088 0.000 2.371 9 G HA2 -0.300 3.751 3.960 0.151 0.000 0.299 9 G HA3 -0.300 3.746 3.960 0.143 0.000 0.299 9 G C -0.096 174.923 174.900 0.197 0.000 1.014 9 G CA -0.361 44.826 45.100 0.145 0.000 1.097 9 G HN 0.049 8.380 8.290 0.068 0.000 0.512 10 G N -1.480 107.416 108.800 0.160 0.000 2.497 10 G HA2 -0.226 3.776 3.960 0.071 0.000 0.228 10 G HA3 -0.226 3.761 3.960 0.045 0.000 0.228 10 G C 0.106 175.130 174.900 0.207 0.000 1.190 10 G CA -0.096 45.072 45.100 0.113 0.000 0.857 10 G HN -0.565 7.802 8.290 0.128 0.000 0.526 11 V N -0.777 119.207 119.914 0.116 0.000 3.747 11 V HA -0.169 4.109 4.120 0.265 0.000 0.299 11 V C -1.377 174.817 176.094 0.167 0.000 1.103 11 V CA 0.965 63.369 62.300 0.175 0.000 1.154 11 V CB 0.723 32.595 31.823 0.082 0.000 1.127 11 V HN -0.038 8.183 8.190 0.051 0.000 0.482 12 W N -1.985 119.361 121.300 0.076 0.000 3.425 12 W HA 0.305 5.225 4.660 0.090 -0.206 0.318 12 W C -0.926 175.635 176.519 0.069 0.000 1.201 12 W CA -0.749 56.649 57.345 0.088 0.000 1.212 12 W CB 3.444 32.977 29.460 0.122 0.000 1.355 12 W HN -0.198 8.164 8.180 0.303 0.000 0.515 13 R N 2.544 123.199 120.500 0.259 0.000 2.604 13 R HA 0.407 4.840 4.340 0.154 0.000 0.287 13 R C 0.817 177.245 176.300 0.213 0.000 0.970 13 R CA -2.331 53.876 56.100 0.179 0.000 0.946 13 R CB 1.854 32.215 30.300 0.101 0.000 1.127 13 R HN -0.158 8.399 8.270 0.195 -0.170 0.473 14 N N 5.167 123.955 118.700 0.147 0.000 2.112 14 N HA -0.481 4.339 4.740 0.134 0.000 0.200 14 N C 1.252 176.853 175.510 0.151 0.000 1.011 14 N CA 3.685 56.812 53.050 0.129 0.000 0.891 14 N CB -1.185 37.349 38.487 0.079 0.000 1.060 14 N HN 0.645 9.093 8.380 0.113 0.000 0.478 15 T N -5.147 109.483 114.554 0.126 0.000 2.580 15 T HA -0.384 4.320 4.350 0.102 -0.293 0.265 15 T C 1.939 176.748 174.700 0.181 0.000 1.063 15 T CA 3.708 65.879 62.100 0.119 0.000 1.170 15 T CB -0.420 68.495 68.868 0.078 0.000 0.863 15 T HN -0.017 8.289 8.240 0.104 -0.004 0.418 16 E N 2.570 122.900 120.200 0.218 0.000 2.086 16 E HA -0.400 4.090 4.350 0.234 0.000 0.200 16 E C 2.317 179.261 176.600 0.574 0.000 1.012 16 E CA 2.870 59.464 56.400 0.323 0.000 0.812 16 E CB -0.629 29.161 29.700 0.149 0.000 0.743 16 E HN 0.126 8.590 8.360 0.173 0.000 0.453 17 D N -0.155 120.563 120.400 0.530 0.000 2.097 17 D HA -0.237 4.603 4.640 0.333 0.000 0.195 17 D C 2.374 178.821 176.300 0.244 0.000 0.989 17 D CA 3.630 57.842 54.000 0.353 0.000 0.827 17 D CB -0.361 40.576 40.800 0.227 0.000 0.966 17 D HN -0.125 8.522 8.370 0.469 0.004 0.456 18 E N 0.435 120.752 120.200 0.196 0.000 2.058 18 E HA -0.369 4.053 4.350 0.120 0.000 0.194 18 E C 2.829 179.511 176.600 0.137 0.000 0.997 18 E CA 3.233 59.715 56.400 0.138 0.000 0.801 18 E CB -0.024 29.739 29.700 0.105 0.000 0.746 18 E HN 0.059 8.359 8.360 0.200 0.179 0.450 19 I N -0.893 119.774 120.570 0.161 0.000 2.179 19 I HA -0.464 3.760 4.170 0.090 0.000 0.242 19 I C 1.777 177.988 176.117 0.157 0.000 1.088 19 I CA 3.836 65.220 61.300 0.140 0.000 1.357 19 I CB -0.155 37.937 38.000 0.153 0.000 1.051 19 I HN -0.028 8.293 8.210 0.184 0.000 0.409 20 L N 0.584 121.964 121.223 0.261 0.000 1.955 20 L HA -0.431 4.066 4.340 0.261 0.000 0.213 20 L C 1.134 178.116 176.870 0.188 0.000 1.072 20 L CA 4.191 59.200 54.840 0.282 0.000 0.755 20 L CB -0.472 41.831 42.059 0.408 0.000 0.888 20 L HN 0.120 8.549 8.230 0.332 0.000 0.432 21 K N -1.925 118.623 120.400 0.246 0.000 2.077 21 K HA -0.564 4.094 4.320 0.564 0.000 0.213 21 K C 2.425 179.094 176.600 0.114 0.000 1.051 21 K CA 3.626 60.092 56.287 0.298 0.000 0.929 21 K CB -0.534 32.113 32.500 0.246 0.000 0.715 21 K HN 0.169 8.466 8.250 0.252 0.104 0.451 22 A N -1.781 121.066 122.820 0.045 0.000 1.828 22 A HA -0.221 4.075 4.320 -0.039 0.000 0.215 22 A C 1.918 179.385 177.584 -0.196 0.000 1.203 22 A CA 2.711 54.717 52.037 -0.053 0.000 0.614 22 A CB -0.897 18.079 19.000 -0.040 0.000 0.844 22 A HN -0.562 7.634 8.150 0.080 0.002 0.445 23 A N -0.794 121.889 122.820 -0.229 0.000 1.894 23 A HA -0.449 3.363 4.320 -0.847 0.000 0.220 23 A C 2.163 179.437 177.584 -0.516 0.000 1.237 23 A CA 3.144 54.892 52.037 -0.481 0.000 0.660 23 A CB -1.012 17.887 19.000 -0.169 0.000 0.835 23 A HN 0.007 8.092 8.150 -0.108 0.000 0.461 24 V N -2.754 116.921 119.914 -0.399 0.000 2.453 24 V HA -0.520 3.295 4.120 -0.750 -0.145 0.252 24 V C 2.089 177.876 176.094 -0.512 0.000 1.068 24 V CA 3.839 65.753 62.300 -0.644 0.000 1.070 24 V CB -0.393 30.847 31.823 -0.971 0.000 0.664 24 V HN 0.243 8.277 8.190 -0.259 0.000 0.461 25 M N -4.121 115.277 119.600 -0.336 0.000 2.288 25 M HA -0.197 4.168 4.480 -0.191 0.000 0.266 25 M C 1.556 177.721 176.300 -0.226 0.000 1.072 25 M CA 1.610 56.782 55.300 -0.212 0.000 1.132 25 M CB -0.541 32.000 32.600 -0.098 0.000 1.386 25 M HN -0.060 7.912 8.290 -0.286 0.146 0.432 26 K N -1.403 118.794 120.400 -0.337 0.000 2.020 26 K HA -0.138 4.061 4.320 -0.202 0.000 0.206 26 K C 1.962 178.425 176.600 -0.229 0.000 1.038 26 K CA 2.197 58.282 56.287 -0.337 0.000 0.947 26 K CB 0.896 33.066 32.500 -0.550 0.000 0.744 26 K HN -0.214 7.667 8.250 -0.421 0.116 0.442 27 Y N -3.583 116.616 120.300 -0.169 0.000 2.314 27 Y HA -0.149 4.317 4.550 -0.141 0.000 0.293 27 Y C 0.367 176.114 175.900 -0.254 0.000 1.129 27 Y CA -0.595 57.392 58.100 -0.189 0.000 1.201 27 Y CB 0.205 38.546 38.460 -0.199 0.000 0.999 27 Y HN 0.237 7.902 8.280 -0.867 0.095 0.541 28 G N -2.641 106.015 108.800 -0.240 0.000 2.603 28 G HA2 -0.210 3.633 3.960 -0.321 0.000 0.686 28 G HA3 -0.210 3.709 3.960 -0.237 -0.101 0.686 28 G C -0.391 174.128 174.900 -0.636 0.000 1.286 28 G CA -0.693 44.204 45.100 -0.338 0.000 0.871 28 G HN -0.913 7.073 8.290 -0.312 0.117 0.568 29 K N 2.532 122.563 120.400 -0.614 0.000 3.100 29 K HA -0.004 3.223 4.320 -1.821 0.000 0.256 29 K C -0.701 175.518 176.600 -0.636 0.000 1.146 29 K CA -0.166 55.592 56.287 -0.882 0.000 1.233 29 K CB -1.446 30.884 32.500 -0.283 0.000 1.226 29 K HN 0.405 8.426 8.250 -0.381 0.000 0.442 30 N N -2.755 115.567 118.700 -0.630 0.000 2.372 30 N HA 0.005 4.685 4.740 -0.100 0.000 0.242 30 N C 0.816 176.180 175.510 -0.243 0.000 1.124 30 N CA 1.138 54.024 53.050 -0.273 0.000 0.824 30 N CB 0.950 39.359 38.487 -0.131 0.000 1.468 30 N HN -0.222 7.639 8.380 -0.677 0.113 0.470 31 Q N 1.312 120.925 119.800 -0.313 0.000 2.292 31 Q HA 0.172 4.459 4.340 -0.089 0.000 0.247 31 Q C -0.486 175.451 176.000 -0.105 0.000 0.911 31 Q CA -0.539 55.164 55.803 -0.167 0.000 0.948 31 Q CB -2.121 26.525 28.738 -0.154 0.000 1.093 31 Q HN -0.172 7.869 8.270 -0.382 0.000 0.428 32 W N 0.830 122.130 121.300 0.000 0.000 2.325 32 W HA -0.478 4.185 4.660 0.004 0.000 0.299 32 W C 1.854 178.394 176.519 0.035 0.000 1.215 32 W CA 2.963 60.316 57.345 0.013 0.000 1.244 32 W CB -0.180 29.290 29.460 0.017 0.000 1.140 32 W HN -0.212 7.764 8.180 -0.128 0.127 0.523 33 S N -1.507 114.336 115.700 0.237 0.000 2.348 33 S HA -0.425 4.141 4.470 0.160 0.000 0.221 33 S C 1.999 176.656 174.600 0.096 0.000 1.033 33 S CA 3.353 61.640 58.200 0.144 0.000 1.010 33 S CB -0.727 62.526 63.200 0.090 0.000 0.891 33 S HN 0.087 8.511 8.310 0.215 0.014 0.442 34 R N 1.687 122.210 120.500 0.038 0.000 2.081 34 R HA -0.239 4.091 4.340 -0.017 0.000 0.235 34 R C 2.671 178.998 176.300 0.045 0.000 1.131 34 R CA 2.786 58.875 56.100 -0.019 0.000 0.960 34 R CB -0.305 29.904 30.300 -0.152 0.000 0.856 34 R HN -0.225 8.057 8.270 0.020 0.000 0.436 35 I N -1.329 119.313 120.570 0.119 0.000 2.208 35 I HA -0.493 3.828 4.170 0.251 0.000 0.245 35 I C 2.111 178.356 176.117 0.213 0.000 1.097 35 I CA 3.274 64.702 61.300 0.214 0.000 1.363 35 I CB -0.249 37.898 38.000 0.245 0.000 1.051 35 I HN 0.062 8.332 8.210 0.101 0.000 0.413 36 A N -0.880 122.068 122.820 0.213 0.000 1.927 36 A HA -0.289 4.162 4.320 0.219 0.000 0.220 36 A C 2.189 179.847 177.584 0.123 0.000 1.185 36 A CA 2.930 55.075 52.037 0.181 0.000 0.639 36 A CB -0.874 18.219 19.000 0.156 0.000 0.820 36 A HN -0.139 8.146 8.150 0.224 0.000 0.451 37 S N -2.450 113.309 115.700 0.098 0.000 2.387 37 S HA -0.268 4.239 4.470 0.061 0.000 0.230 37 S C 1.299 175.949 174.600 0.084 0.000 1.035 37 S CA 2.653 60.896 58.200 0.071 0.000 1.014 37 S CB -0.422 62.806 63.200 0.045 0.000 0.836 37 S HN -0.605 7.663 8.310 0.097 0.100 0.466 38 L N -1.989 119.300 121.223 0.110 0.000 2.012 38 L HA -0.294 4.104 4.340 0.097 0.000 0.210 38 L C 0.380 177.318 176.870 0.114 0.000 1.073 38 L CA 1.658 56.569 54.840 0.118 0.000 0.748 38 L CB 0.176 42.329 42.059 0.158 0.000 0.891 38 L HN -0.606 7.582 8.230 0.125 0.117 0.431 39 L N -4.739 116.559 121.223 0.125 0.000 2.312 39 L HA 0.040 4.455 4.340 0.126 0.000 0.281 39 L C -0.937 175.995 176.870 0.104 0.000 1.070 39 L CA -1.177 53.729 54.840 0.109 0.000 0.805 39 L CB 0.642 42.733 42.059 0.054 0.000 1.174 39 L HN -0.944 7.371 8.230 0.142 0.000 0.434 40 H N 1.532 120.572 119.070 -0.049 0.000 2.646 40 H HA 0.128 4.667 4.556 -0.027 0.000 0.325 40 H C 0.042 175.321 175.328 -0.082 0.000 1.075 40 H CA 0.011 56.030 56.048 -0.049 0.000 1.421 40 H CB 0.803 30.541 29.762 -0.040 0.000 1.461 40 H HN 0.289 8.803 8.280 0.390 0.000 0.525 41 R N -1.782 118.564 120.500 -0.256 0.000 3.527 41 R HA -0.369 3.863 4.340 -0.180 0.000 0.288 41 R C -1.337 174.820 176.300 -0.238 0.000 1.146 41 R CA 0.946 56.863 56.100 -0.304 0.000 0.778 41 R CB -2.043 27.945 30.300 -0.520 0.000 1.289 41 R HN 0.527 8.743 8.270 -0.090 0.000 0.454 42 K N -1.397 118.924 120.400 -0.132 0.000 2.435 42 K HA 0.327 4.599 4.320 -0.079 0.000 0.251 42 K C -1.939 174.677 176.600 0.027 0.000 0.954 42 K CA -1.979 54.271 56.287 -0.062 0.000 0.820 42 K CB 2.875 35.340 32.500 -0.059 0.000 1.292 42 K HN -0.509 7.689 8.250 -0.087 0.000 0.436 43 S N -0.250 115.494 115.700 0.073 0.000 2.618 43 S HA 0.128 4.649 4.470 0.084 0.000 0.277 43 S C 0.231 174.903 174.600 0.119 0.000 1.138 43 S CA -1.463 56.788 58.200 0.084 0.000 0.844 43 S CB 2.956 66.186 63.200 0.050 0.000 1.127 43 S HN -0.296 8.070 8.310 0.093 0.000 0.474 44 A N 2.026 124.919 122.820 0.121 0.000 1.940 44 A HA -0.306 4.286 4.320 0.231 -0.134 0.221 44 A C 2.194 179.792 177.584 0.023 0.000 1.190 44 A CA 3.408 55.528 52.037 0.137 0.000 0.647 44 A CB -0.821 18.266 19.000 0.145 0.000 0.821 44 A HN 0.640 8.854 8.150 0.107 0.000 0.457 45 K N -2.345 118.066 120.400 0.018 0.000 2.032 45 K HA -0.267 4.016 4.320 -0.062 0.000 0.209 45 K C 2.740 179.333 176.600 -0.011 0.000 1.048 45 K CA 2.908 59.183 56.287 -0.020 0.000 0.927 45 K CB -0.642 31.860 32.500 0.002 0.000 0.712 45 K HN 0.097 8.362 8.250 0.040 0.009 0.441 46 Q N -0.487 119.357 119.800 0.074 0.000 2.016 46 Q HA -0.237 4.200 4.340 0.161 0.000 0.200 46 Q C 2.645 178.772 176.000 0.213 0.000 0.978 46 Q CA 2.965 58.880 55.803 0.188 0.000 0.833 46 Q CB -0.645 28.251 28.738 0.264 0.000 0.895 46 Q HN -0.457 7.784 8.270 0.081 0.078 0.427 47 C N -0.584 118.856 119.300 0.234 0.000 2.401 47 C HA -0.436 4.263 4.460 0.398 0.000 0.276 47 C C 2.231 177.002 174.990 -0.365 0.000 1.233 47 C CA 5.209 64.347 59.018 0.198 0.000 1.753 47 C CB -0.298 27.682 27.740 0.400 0.000 2.029 47 C HN 0.353 8.721 8.230 0.231 0.000 0.478 48 K N -0.772 119.225 120.400 -0.672 0.000 2.062 48 K HA -0.374 2.669 4.320 -2.128 0.000 0.205 48 K C 1.448 177.846 176.600 -0.337 0.000 1.051 48 K CA 3.277 58.925 56.287 -1.065 0.000 0.941 48 K CB -0.220 31.759 32.500 -0.868 0.000 0.719 48 K HN 0.158 8.066 8.250 -0.383 0.113 0.440 49 A N -0.635 122.066 122.820 -0.197 0.000 1.825 49 A HA -0.214 4.041 4.320 -0.108 0.000 0.214 49 A C 1.939 179.408 177.584 -0.193 0.000 1.206 49 A CA 3.079 55.039 52.037 -0.129 0.000 0.609 49 A CB -0.891 18.060 19.000 -0.081 0.000 0.851 49 A HN 0.202 8.062 8.150 -0.182 0.180 0.445 50 R N -0.516 119.866 120.500 -0.198 0.000 2.119 50 R HA -0.321 3.792 4.340 -0.378 0.000 0.246 50 R C 1.660 177.732 176.300 -0.380 0.000 1.146 50 R CA 2.553 58.414 56.100 -0.399 0.000 0.962 50 R CB -0.720 29.057 30.300 -0.871 0.000 0.863 50 R HN 0.146 8.271 8.270 -0.078 0.098 0.442 51 W N -0.222 120.811 121.300 -0.445 0.000 2.338 51 W HA -0.375 4.113 4.660 -0.287 0.000 0.325 51 W C 1.167 177.494 176.519 -0.320 0.000 1.206 51 W CA 3.064 60.198 57.345 -0.351 0.000 1.257 51 W CB -0.267 28.987 29.460 -0.342 0.000 1.184 51 W HN -0.677 7.409 8.180 -0.137 0.013 0.456 52 Y N -3.637 116.581 120.300 -0.137 0.000 2.365 52 Y HA -0.454 4.063 4.550 -0.302 -0.148 0.287 52 Y C 2.376 178.028 175.900 -0.414 0.000 1.162 52 Y CA 3.177 61.136 58.100 -0.234 0.000 1.260 52 Y CB -0.433 37.983 38.460 -0.074 0.000 0.976 52 Y HN -0.543 7.837 8.280 0.167 0.000 0.548 53 E N -1.387 118.548 120.200 -0.442 0.000 2.017 53 E HA -0.286 3.596 4.350 -0.780 0.000 0.193 53 E C 0.883 176.875 176.600 -1.013 0.000 0.997 53 E CA 2.719 58.553 56.400 -0.942 0.000 0.804 53 E CB 0.402 29.304 29.700 -1.331 0.000 0.757 53 E HN 0.038 7.940 8.360 -0.372 0.234 0.448 54 W N -5.492 115.669 121.300 -0.231 0.000 3.471 54 W HA 0.054 4.602 4.660 -0.187 0.000 0.230 54 W C -0.147 176.150 176.519 -0.371 0.000 1.105 54 W CA 0.593 57.794 57.345 -0.240 0.000 1.631 54 W CB 1.204 30.548 29.460 -0.193 0.000 0.848 54 W HN -0.513 7.286 8.180 -0.635 0.000 0.766 55 L N -0.332 120.683 121.223 -0.346 0.000 2.404 55 L HA 0.001 4.034 4.340 -0.513 0.000 0.277 55 L C -1.244 174.659 176.870 -1.612 0.000 1.184 55 L CA 0.270 54.664 54.840 -0.743 0.000 1.013 55 L CB -1.691 40.036 42.059 -0.553 0.000 1.318 55 L HN -0.791 7.261 8.230 -0.296 0.000 0.435 56 D N 4.652 124.439 120.400 -1.022 0.000 2.787 56 D HA 0.188 4.129 4.640 -1.164 0.000 0.215 56 D C -1.960 174.143 176.300 -0.329 0.000 1.246 56 D CA -1.809 51.677 54.000 -0.857 0.000 0.798 56 D CB 3.437 43.863 40.800 -0.623 0.000 1.649 56 D HN -0.598 7.407 8.370 -0.609 0.000 0.507 57 P HA -0.042 4.350 4.420 -0.046 0.000 0.214 57 P C 0.640 177.939 177.300 -0.003 0.000 1.162 57 P CA 1.292 64.373 63.100 -0.032 0.000 0.874 57 P CB 1.154 32.882 31.700 0.045 0.000 0.784 58 S N -1.713 114.010 115.700 0.037 0.000 2.409 58 S HA -0.340 4.163 4.470 0.054 0.000 0.237 58 S C 0.907 175.521 174.600 0.022 0.000 1.060 58 S CA 1.299 59.530 58.200 0.053 0.000 1.052 58 S CB -0.024 63.237 63.200 0.102 0.000 0.871 58 S HN -0.509 7.953 8.310 0.066 -0.113 0.465 59 I N 1.217 121.783 120.570 -0.006 0.000 3.017 59 I HA -0.300 3.868 4.170 -0.004 0.000 0.310 59 I C -0.284 175.836 176.117 0.004 0.000 1.220 59 I CA 0.877 62.170 61.300 -0.011 0.000 1.450 59 I CB 0.531 38.509 38.000 -0.038 0.000 1.317 59 I HN -0.548 7.627 8.210 -0.029 0.018 0.570 60 K N 7.412 127.818 120.400 0.011 0.000 2.110 60 K HA -0.159 4.171 4.320 0.018 0.000 0.260 60 K C -0.745 175.866 176.600 0.018 0.000 1.126 60 K CA 0.269 56.565 56.287 0.016 0.000 1.005 60 K CB -1.143 31.367 32.500 0.017 0.000 1.336 60 K HN 0.198 8.455 8.250 0.011 0.000 0.369 61 K N 3.068 123.479 120.400 0.020 0.000 2.156 61 K HA 0.228 4.559 4.320 0.019 0.000 0.250 61 K C 0.030 176.652 176.600 0.037 0.000 0.955 61 K CA -1.040 55.261 56.287 0.024 0.000 0.855 61 K CB 1.500 34.013 32.500 0.021 0.000 1.101 61 K HN -0.208 8.054 8.250 0.020 0.000 0.434 62 T N 0.782 115.359 114.554 0.038 0.000 2.930 62 T HA -0.013 4.366 4.350 0.048 0.000 0.306 62 T C -0.092 174.667 174.700 0.100 0.000 1.045 62 T CA 0.567 62.698 62.100 0.052 0.000 1.134 62 T CB 0.492 69.378 68.868 0.030 0.000 0.961 62 T HN 0.135 8.391 8.240 0.026 0.000 0.545 63 E N 5.748 126.022 120.200 0.124 0.000 2.400 63 E HA 0.076 4.578 4.350 0.252 0.000 0.232 63 E C -0.985 175.801 176.600 0.311 0.000 0.988 63 E CA -1.023 55.495 56.400 0.197 0.000 0.823 63 E CB -0.402 29.363 29.700 0.109 0.000 1.246 63 E HN 0.453 8.870 8.360 0.095 0.000 0.441 64 W N 1.405 122.704 121.300 -0.003 0.000 6.554 64 W HA -0.355 4.303 4.660 -0.003 0.000 0.398 64 W C -0.965 175.553 176.519 -0.002 0.000 1.492 64 W CA 0.998 58.341 57.345 -0.002 0.000 1.078 64 W CB -1.573 27.886 29.460 -0.002 0.000 2.653 64 W HN 0.417 8.868 8.180 0.451 0.000 1.591 65 S N -3.877 111.909 115.700 0.143 0.000 2.584 65 S HA 0.131 4.647 4.470 0.078 0.000 0.280 65 S C -1.002 173.623 174.600 0.043 0.000 1.162 65 S CA -1.184 57.068 58.200 0.086 0.000 0.951 65 S CB 2.371 65.624 63.200 0.090 0.000 1.108 65 S HN -0.719 7.650 8.310 0.117 0.011 0.464 66 G N 1.855 110.668 108.800 0.021 0.000 2.543 66 G HA2 0.325 4.289 3.960 0.007 0.000 0.221 66 G HA3 0.325 4.282 3.960 -0.004 0.000 0.221 66 G C -1.600 173.307 174.900 0.010 0.000 1.902 66 G CA -0.283 44.821 45.100 0.007 0.000 0.838 66 G HN 0.133 8.436 8.290 0.021 0.000 0.650 67 P HA 0.076 4.500 4.420 0.006 0.000 0.268 67 P C -1.335 175.972 177.300 0.012 0.000 1.282 67 P CA 0.178 63.283 63.100 0.007 0.000 0.880 67 P CB -0.486 31.216 31.700 0.003 0.000 0.971 68 S N 4.418 120.126 115.700 0.013 0.000 2.482 68 S HA 0.227 4.706 4.470 0.016 0.000 0.303 68 S C -0.368 174.239 174.600 0.012 0.000 1.091 68 S CA -0.495 57.714 58.200 0.015 0.000 1.057 68 S CB 1.948 65.159 63.200 0.020 0.000 1.031 68 S HN -0.010 8.308 8.310 0.012 0.000 0.485 69 S N 4.253 119.959 115.700 0.011 0.000 2.589 69 S HA 0.052 4.527 4.470 0.008 0.000 0.265 69 S C 0.699 175.304 174.600 0.009 0.000 1.342 69 S CA 0.051 58.256 58.200 0.009 0.000 1.005 69 S CB 0.461 63.666 63.200 0.008 0.000 0.909 69 S HN 0.313 8.631 8.310 0.012 0.000 0.555 70 G N 0.000 108.804 108.800 0.007 0.000 5.446 70 G HA2 0.000 nan 3.960 nan 0.000 0.244 70 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 70 G CA 0.000 45.104 45.100 0.007 0.000 0.502 70 G HN 0.000 8.294 8.290 0.007 0.000 0.925