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 1l3o_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADVVTYENAA GNVTFDHKAH AEKLGCDACH EGTPAKIAID KKSAHKDACK DATA SEQUENCE TCHKSNNGPT KCGGCHIK 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 4.272 4.320 -0.081 0.000 0.244 1 A C 0.000 177.608 177.584 0.041 0.000 1.274 1 A CA 0.000 51.973 52.037 -0.107 0.000 0.836 1 A CB 0.000 18.720 19.000 -0.468 0.000 0.831 2 D N -0.746 119.705 120.400 0.086 0.000 2.525 2 D HA 0.078 4.787 4.640 0.116 0.000 0.249 2 D C -0.294 176.105 176.300 0.164 0.000 1.072 2 D CA -1.682 52.387 54.000 0.114 0.000 1.067 2 D CB 1.835 42.676 40.800 0.068 0.000 1.282 2 D HN -0.223 8.179 8.370 0.054 0.000 0.587 3 V N -0.195 119.796 119.914 0.128 0.000 2.452 3 V HA -0.336 4.020 4.120 0.142 -0.150 0.286 3 V C 0.335 176.503 176.094 0.125 0.000 0.995 3 V CA 1.283 63.658 62.300 0.126 0.000 1.116 3 V CB -0.301 31.578 31.823 0.094 0.000 0.954 3 V HN 0.224 8.474 8.190 0.101 0.000 0.473 4 V N 7.789 127.797 119.914 0.157 0.000 2.379 4 V HA -0.032 4.151 4.120 0.104 0.000 0.243 4 V C 0.444 176.595 176.094 0.096 0.000 1.035 4 V CA 1.395 63.771 62.300 0.127 0.000 1.035 4 V CB 0.444 32.353 31.823 0.144 0.000 0.673 4 V HN 0.642 8.945 8.190 0.189 0.000 0.457 5 T N -0.241 114.393 114.554 0.133 0.000 1.309 5 T HA -0.313 4.142 4.350 0.174 0.000 0.685 5 T C -1.047 173.743 174.700 0.151 0.000 0.967 5 T CA 1.301 63.483 62.100 0.136 0.000 3.630 5 T CB 0.364 69.288 68.868 0.094 0.000 2.070 5 T HN -0.448 7.899 8.240 0.178 0.000 0.393 6 Y N 4.475 124.713 120.300 -0.104 0.000 2.436 6 Y HA -0.158 4.275 4.550 -0.194 0.000 0.343 6 Y C -0.997 174.898 175.900 -0.009 0.000 1.008 6 Y CA -1.184 56.834 58.100 -0.137 0.000 1.241 6 Y CB 0.290 38.651 38.460 -0.166 0.000 1.153 6 Y HN 0.387 8.837 8.280 0.283 0.000 0.521 7 E N 6.454 126.715 120.200 0.102 0.000 2.130 7 E HA 0.010 4.605 4.350 0.107 -0.181 0.284 7 E C -1.266 175.381 176.600 0.077 0.000 1.018 7 E CA -0.595 55.853 56.400 0.079 0.000 0.817 7 E CB 0.740 30.458 29.700 0.029 0.000 1.078 7 E HN 0.462 8.829 8.360 0.011 0.000 0.396 8 N N 4.643 123.414 118.700 0.118 0.000 2.284 8 N HA 0.204 4.990 4.740 0.076 0.000 0.289 8 N C -0.086 175.474 175.510 0.083 0.000 1.179 8 N CA -0.637 52.483 53.050 0.116 0.000 0.774 8 N CB 2.055 40.665 38.487 0.205 0.000 1.548 8 N HN -0.333 8.275 8.380 0.138 -0.145 0.473 9 A N 0.754 123.600 122.820 0.043 0.000 2.070 9 A HA -0.153 4.179 4.320 0.020 0.000 0.220 9 A C 0.768 178.350 177.584 -0.003 0.000 1.159 9 A CA 2.461 54.508 52.037 0.016 0.000 0.656 9 A CB -0.345 18.656 19.000 0.001 0.000 0.800 9 A HN 0.490 8.664 8.150 0.040 0.000 0.453 10 A N -2.831 119.971 122.820 -0.029 0.000 2.251 10 A HA 0.139 4.398 4.320 -0.103 0.000 0.209 10 A C -0.564 176.973 177.584 -0.079 0.000 1.187 10 A CA -0.570 51.389 52.037 -0.130 0.000 0.823 10 A CB 0.065 18.880 19.000 -0.307 0.000 0.846 10 A HN -0.129 7.976 8.150 0.000 0.045 0.486 11 G N -2.511 106.350 108.800 0.101 0.000 2.764 11 G HA2 -0.191 3.849 3.960 0.132 0.000 0.678 11 G HA3 -0.191 4.058 3.960 0.241 -0.144 0.678 11 G C -2.937 172.150 174.900 0.312 0.000 1.341 11 G CA -0.923 44.300 45.100 0.205 0.000 0.836 11 G HN -0.415 7.752 8.290 0.098 0.182 0.632 12 N N 2.087 120.899 118.700 0.186 0.000 2.399 12 N HA 0.263 5.266 4.740 0.192 -0.148 0.250 12 N C -0.339 175.235 175.510 0.107 0.000 1.272 12 N CA -0.625 52.520 53.050 0.158 0.000 0.928 12 N CB 1.006 39.562 38.487 0.113 0.000 1.158 12 N HN 0.250 8.714 8.380 0.139 0.000 0.463 13 V N -1.092 118.871 119.914 0.082 0.000 3.398 13 V HA 0.352 4.600 4.120 -0.134 -0.209 0.298 13 V C -1.291 174.799 176.094 -0.007 0.000 1.496 13 V CA -1.440 60.834 62.300 -0.044 0.000 1.044 13 V CB 1.729 33.481 31.823 -0.118 0.000 0.880 13 V HN 0.000 8.280 8.190 0.150 0.000 0.443 14 T N 0.630 115.234 114.554 0.084 0.000 3.102 14 T HA -0.357 4.060 4.350 0.111 0.000 0.447 14 T C -1.151 173.572 174.700 0.039 0.000 0.772 14 T CA 0.640 62.785 62.100 0.076 0.000 2.328 14 T CB -0.407 68.489 68.868 0.047 0.000 1.672 14 T HN -0.311 7.992 8.240 0.105 0.000 0.625 15 F N 4.039 123.880 119.950 -0.182 0.000 2.613 15 F HA -0.212 4.070 4.527 -0.409 0.000 0.341 15 F C -0.974 174.702 175.800 -0.206 0.000 1.288 15 F CA -0.271 57.562 58.000 -0.279 0.000 1.103 15 F CB -0.626 38.218 39.000 -0.260 0.000 1.423 15 F HN 0.105 8.673 8.300 0.343 -0.063 0.651 16 D N 6.344 126.657 120.400 -0.144 0.000 2.545 16 D HA -0.066 4.609 4.640 0.059 0.000 0.227 16 D C 0.901 177.184 176.300 -0.028 0.000 1.150 16 D CA 0.152 54.129 54.000 -0.038 0.000 1.046 16 D CB -1.291 39.536 40.800 0.046 0.000 1.098 16 D HN -0.105 8.055 8.370 -0.349 0.000 0.502 17 H N 3.508 122.615 119.070 0.060 0.000 2.387 17 H HA -0.427 4.165 4.556 0.060 0.000 0.299 17 H C 0.590 175.963 175.328 0.075 0.000 1.090 17 H CA 3.326 59.420 56.048 0.076 0.000 1.332 17 H CB 0.635 30.462 29.762 0.107 0.000 1.386 17 H HN -0.416 7.922 8.280 0.153 0.034 0.516 18 K N -3.812 116.713 120.400 0.209 0.000 2.017 18 K HA -0.140 4.265 4.320 0.142 0.000 0.207 18 K C 1.162 177.838 176.600 0.128 0.000 1.035 18 K CA 2.407 58.780 56.287 0.144 0.000 0.947 18 K CB -0.012 32.553 32.500 0.108 0.000 0.749 18 K HN 0.175 8.537 8.250 0.200 0.009 0.443 19 A N -1.535 121.361 122.820 0.126 0.000 1.940 19 A HA -0.197 4.172 4.320 0.082 0.000 0.219 19 A C 2.655 180.322 177.584 0.139 0.000 1.176 19 A CA 2.733 54.840 52.037 0.117 0.000 0.631 19 A CB -0.808 18.263 19.000 0.117 0.000 0.814 19 A HN 0.240 8.464 8.150 0.122 0.000 0.446 20 H N -1.048 118.022 119.070 0.001 0.000 2.299 20 H HA -0.300 4.240 4.556 -0.026 0.000 0.302 20 H C 2.116 177.443 175.328 -0.003 0.000 1.078 20 H CA 3.427 59.463 56.048 -0.019 0.000 1.323 20 H CB -0.249 29.481 29.762 -0.054 0.000 1.381 20 H HN -0.743 7.684 8.280 0.273 0.016 0.498 21 A N -0.634 122.281 122.820 0.158 0.000 1.927 21 A HA -0.476 3.906 4.320 0.105 0.000 0.220 21 A C 2.235 179.864 177.584 0.075 0.000 1.185 21 A CA 3.293 55.399 52.037 0.115 0.000 0.639 21 A CB -1.063 18.022 19.000 0.142 0.000 0.820 21 A HN -0.024 8.231 8.150 0.175 0.000 0.451 22 E N -2.415 117.825 120.200 0.067 0.000 2.171 22 E HA -0.331 4.043 4.350 0.040 0.000 0.197 22 E C 1.975 178.586 176.600 0.019 0.000 0.997 22 E CA 2.563 58.987 56.400 0.040 0.000 0.810 22 E CB -0.143 29.579 29.700 0.037 0.000 0.738 22 E HN 0.134 8.538 8.360 0.084 0.007 0.467 23 K N -3.684 116.720 120.400 0.007 0.000 2.214 23 K HA -0.042 4.269 4.320 -0.016 0.000 0.201 23 K C 2.053 178.647 176.600 -0.011 0.000 1.049 23 K CA 1.300 57.576 56.287 -0.017 0.000 0.978 23 K CB 0.994 33.460 32.500 -0.056 0.000 0.842 23 K HN -0.345 7.776 8.250 0.017 0.139 0.474 24 L N -3.365 117.861 121.223 0.004 0.000 2.007 24 L HA -0.197 4.138 4.340 -0.007 0.000 0.205 24 L C 1.309 178.193 176.870 0.024 0.000 1.073 24 L CA 1.550 56.397 54.840 0.011 0.000 0.744 24 L CB 0.744 42.821 42.059 0.031 0.000 0.898 24 L HN 0.131 8.261 8.230 0.016 0.109 0.435 25 G N -4.796 104.030 108.800 0.043 0.000 2.151 25 G HA2 -0.233 3.755 3.960 0.047 0.000 0.156 25 G HA3 -0.233 3.749 3.960 0.035 0.000 0.156 25 G C 0.235 175.177 174.900 0.070 0.000 1.017 25 G CA -0.345 44.783 45.100 0.047 0.000 0.686 25 G HN 0.202 8.395 8.290 0.051 0.128 0.503 26 C N -2.810 116.551 119.300 0.102 0.000 5.885 26 C HA -0.521 4.067 4.460 0.214 0.000 0.328 26 C C 1.369 176.455 174.990 0.160 0.000 2.433 26 C CA 2.467 61.586 59.018 0.168 0.000 2.197 26 C CB -1.824 26.016 27.740 0.168 0.000 3.236 26 C HN 0.091 8.379 8.230 0.096 0.000 0.260 27 D N 2.412 122.878 120.400 0.110 0.000 2.191 27 D HA -0.376 4.544 4.640 0.110 -0.214 0.190 27 D C 2.132 178.467 176.300 0.058 0.000 1.007 27 D CA 3.025 57.076 54.000 0.086 0.000 0.865 27 D CB -0.914 39.918 40.800 0.053 0.000 0.929 27 D HN 0.318 8.635 8.370 0.086 0.105 0.447 28 A N -0.824 122.014 122.820 0.030 0.000 2.009 28 A HA -0.235 4.083 4.320 -0.003 0.000 0.222 28 A C 0.816 178.373 177.584 -0.044 0.000 1.175 28 A CA 2.385 54.421 52.037 -0.002 0.000 0.651 28 A CB -0.356 18.644 19.000 -0.000 0.000 0.815 28 A HN 0.337 8.510 8.150 0.037 0.000 0.459 29 C N -4.999 114.245 119.300 -0.093 0.000 3.183 29 C HA 0.248 4.576 4.460 -0.219 0.000 0.285 29 C C -0.986 173.815 174.990 -0.315 0.000 1.313 29 C CA -0.636 58.212 59.018 -0.283 0.000 1.711 29 C CB -0.129 27.318 27.740 -0.487 0.000 2.135 29 C HN -0.301 7.746 8.230 -0.032 0.164 0.651 30 H N 0.320 119.402 119.070 0.021 0.000 3.287 30 H HA 0.180 4.753 4.556 0.028 0.000 0.329 30 H C -1.427 173.914 175.328 0.022 0.000 1.130 30 H CA -0.880 55.185 56.048 0.029 0.000 1.593 30 H CB 0.952 30.742 29.762 0.046 0.000 1.916 30 H HN 0.104 8.290 8.280 0.084 0.145 0.503 31 E N 6.958 127.238 120.200 0.134 0.000 1.896 31 E HA -0.255 4.135 4.350 0.066 0.000 0.276 31 E C 1.077 177.713 176.600 0.060 0.000 1.171 31 E CA 0.851 57.297 56.400 0.076 0.000 1.118 31 E CB -1.201 28.531 29.700 0.053 0.000 1.077 31 E HN 0.639 9.077 8.360 0.129 0.000 0.452 32 G N 7.410 116.243 108.800 0.056 0.000 3.548 32 G HA2 -0.451 3.527 3.960 0.029 0.000 0.224 32 G HA3 -0.451 3.523 3.960 0.024 0.000 0.224 32 G C -0.231 174.675 174.900 0.010 0.000 1.351 32 G CA 0.946 46.065 45.100 0.030 0.000 0.905 32 G HN 0.535 8.825 8.290 0.074 0.045 0.561 33 T N 5.427 119.984 114.554 0.005 0.000 2.811 33 T HA 0.282 4.610 4.350 -0.036 0.000 0.309 33 T C -2.138 172.520 174.700 -0.071 0.000 1.005 33 T CA -1.580 60.504 62.100 -0.025 0.000 0.955 33 T CB 0.884 69.746 68.868 -0.010 0.000 0.970 33 T HN -0.202 7.968 8.240 0.022 0.083 0.496 34 P HA 0.009 3.999 4.420 -0.718 0.000 0.275 34 P C -1.621 175.502 177.300 -0.296 0.000 1.227 34 P CA -0.292 62.495 63.100 -0.521 0.000 0.781 34 P CB 0.858 32.163 31.700 -0.658 0.000 0.906 35 A N 1.444 124.133 122.820 -0.218 0.000 2.586 35 A HA 0.131 4.428 4.320 -0.039 0.000 0.290 35 A C -1.855 175.794 177.584 0.109 0.000 1.086 35 A CA -0.665 51.360 52.037 -0.021 0.000 0.665 35 A CB 2.147 21.155 19.000 0.013 0.000 1.279 35 A HN -0.224 7.747 8.150 -0.299 0.000 0.423 36 K N -0.141 120.321 120.400 0.104 0.000 2.110 36 K HA 0.006 4.452 4.320 0.210 0.000 0.260 36 K C -0.743 175.945 176.600 0.147 0.000 1.126 36 K CA 0.112 56.488 56.287 0.148 0.000 1.005 36 K CB -1.891 30.676 32.500 0.112 0.000 1.336 36 K HN 0.190 8.478 8.250 0.064 0.000 0.369 37 I N 3.982 124.663 120.570 0.185 0.000 2.742 37 I HA -0.242 3.997 4.170 0.115 0.000 0.287 37 I C 0.386 176.589 176.117 0.143 0.000 1.186 37 I CA 0.487 61.872 61.300 0.142 0.000 1.417 37 I CB 0.113 38.185 38.000 0.120 0.000 1.377 37 I HN -0.262 8.064 8.210 0.251 0.035 0.556 38 A N 8.678 131.566 122.820 0.114 0.000 2.444 38 A HA -0.024 4.382 4.320 0.143 0.000 0.273 38 A C -0.671 176.992 177.584 0.132 0.000 1.136 38 A CA -0.066 52.044 52.037 0.122 0.000 0.799 38 A CB 0.112 19.165 19.000 0.088 0.000 1.081 38 A HN 0.226 8.431 8.150 0.093 0.000 0.509 39 I N 3.009 123.698 120.570 0.198 0.000 2.412 39 I HA 0.206 4.451 4.170 0.126 0.000 0.296 39 I C -1.294 174.967 176.117 0.240 0.000 0.987 39 I CA -0.694 60.731 61.300 0.209 0.000 1.180 39 I CB 0.914 39.093 38.000 0.298 0.000 1.340 39 I HN 0.246 8.605 8.210 0.249 0.000 0.455 40 D N 5.947 126.465 120.400 0.196 0.000 2.768 40 D HA 0.091 4.878 4.640 0.245 0.000 0.327 40 D C -1.550 174.906 176.300 0.259 0.000 1.302 40 D CA -0.864 53.261 54.000 0.207 0.000 0.897 40 D CB 1.738 42.622 40.800 0.141 0.000 1.420 40 D HN -0.288 8.175 8.370 0.154 0.000 0.494 41 K N -3.344 117.182 120.400 0.210 0.000 2.630 41 K HA -0.058 4.451 4.320 0.315 0.000 0.204 41 K C -0.357 176.288 176.600 0.075 0.000 1.024 41 K CA 1.484 57.846 56.287 0.125 0.000 1.157 41 K CB -0.496 31.981 32.500 -0.039 0.000 0.899 41 K HN 0.106 8.453 8.250 0.163 0.000 0.501 42 K N -0.674 119.834 120.400 0.180 0.000 2.410 42 K HA 0.168 4.573 4.320 0.141 0.000 0.204 42 K C 1.151 177.862 176.600 0.184 0.000 1.268 42 K CA 1.078 57.458 56.287 0.156 0.000 0.896 42 K CB 1.461 34.007 32.500 0.077 0.000 1.401 42 K HN -0.033 8.581 8.250 0.186 -0.253 0.479 43 S N 2.558 118.335 115.700 0.130 0.000 2.359 43 S HA -0.404 4.091 4.470 0.042 0.000 0.223 43 S C 2.046 176.642 174.600 -0.007 0.000 1.039 43 S CA 4.221 62.457 58.200 0.060 0.000 1.042 43 S CB -0.289 62.946 63.200 0.058 0.000 0.915 43 S HN 0.431 9.248 8.310 0.129 -0.430 0.439 44 A N -2.457 120.340 122.820 -0.038 0.000 2.209 44 A HA 0.023 4.344 4.320 -0.287 -0.173 0.212 44 A C 0.655 177.876 177.584 -0.604 0.000 1.158 44 A CA 1.393 53.240 52.037 -0.317 0.000 0.742 44 A CB -0.339 18.451 19.000 -0.351 0.000 0.790 44 A HN -0.223 7.984 8.150 0.094 0.000 0.472 45 H N -4.137 114.917 119.070 -0.027 0.000 2.788 45 H HA 0.174 4.714 4.556 -0.026 0.000 0.262 45 H C 1.351 176.669 175.328 -0.017 0.000 0.968 45 H CA 1.606 57.645 56.048 -0.015 0.000 1.218 45 H CB 1.065 30.835 29.762 0.013 0.000 1.443 45 H HN -0.156 7.952 8.280 0.052 0.203 0.478 46 K N -1.036 119.394 120.400 0.049 0.000 1.991 46 K HA -0.116 4.227 4.320 0.039 0.000 0.208 46 K C 0.456 177.049 176.600 -0.012 0.000 1.038 46 K CA 3.604 59.907 56.287 0.027 0.000 0.943 46 K CB 1.093 33.612 32.500 0.031 0.000 0.736 46 K HN -0.199 8.081 8.250 0.050 0.000 0.440 47 D N -4.377 116.002 120.400 -0.035 0.000 2.464 47 D HA 0.249 4.867 4.640 -0.036 0.000 0.272 47 D C -1.037 175.219 176.300 -0.073 0.000 1.224 47 D CA 0.572 54.547 54.000 -0.041 0.000 1.118 47 D CB 2.776 43.564 40.800 -0.021 0.000 1.710 47 D HN -0.708 7.641 8.370 -0.035 0.000 0.479 48 A N -0.266 122.503 122.820 -0.085 0.000 2.566 48 A HA -0.068 4.185 4.320 -0.112 0.000 0.245 48 A C 0.711 178.174 177.584 -0.202 0.000 1.056 48 A CA 1.569 53.530 52.037 -0.127 0.000 0.757 48 A CB -0.395 18.537 19.000 -0.113 0.000 0.979 48 A HN -0.419 7.694 8.150 -0.062 0.000 0.508 49 C N -0.208 118.965 119.300 -0.212 0.000 5.885 49 C HA -0.515 3.834 4.460 -0.184 0.000 0.328 49 C C 1.693 176.566 174.990 -0.195 0.000 2.433 49 C CA 3.179 62.041 59.018 -0.261 0.000 2.197 49 C CB -1.949 25.517 27.740 -0.456 0.000 3.236 49 C HN 0.671 8.797 8.230 -0.173 0.000 0.260 50 K N -0.502 119.763 120.400 -0.225 0.000 2.015 50 K HA -0.425 3.798 4.320 -0.161 0.000 0.220 50 K C 2.096 178.685 176.600 -0.020 0.000 1.055 50 K CA 3.516 59.723 56.287 -0.133 0.000 0.951 50 K CB -0.426 32.000 32.500 -0.124 0.000 0.725 50 K HN 0.000 8.021 8.250 -0.262 0.071 0.449 51 T N 0.695 115.232 114.554 -0.027 0.000 2.833 51 T HA -0.275 4.076 4.350 0.001 0.000 0.269 51 T C 1.444 176.150 174.700 0.010 0.000 1.054 51 T CA 4.755 66.851 62.100 -0.006 0.000 1.135 51 T CB -0.426 68.432 68.868 -0.016 0.000 0.869 51 T HN 0.188 8.266 8.240 -0.054 0.129 0.466 52 C N 2.332 121.644 119.300 0.021 0.000 2.442 52 C HA -0.418 4.041 4.460 -0.001 0.000 0.279 52 C C 1.773 176.789 174.990 0.042 0.000 1.237 52 C CA 2.885 61.920 59.018 0.029 0.000 1.722 52 C CB -1.698 26.068 27.740 0.044 0.000 2.056 52 C HN -0.378 7.838 8.230 0.010 0.020 0.469 53 H N -0.136 118.896 119.070 -0.062 0.000 2.357 53 H HA -0.448 4.075 4.556 -0.055 0.000 0.296 53 H C 2.813 178.114 175.328 -0.045 0.000 1.108 53 H CA 3.670 59.684 56.048 -0.056 0.000 1.273 53 H CB -0.228 29.495 29.762 -0.065 0.000 1.367 53 H HN -0.072 8.396 8.280 0.313 0.000 0.498 54 K N -3.403 117.039 120.400 0.071 0.000 2.074 54 K HA -0.226 4.110 4.320 0.027 0.000 0.209 54 K C 1.190 177.790 176.600 0.000 0.000 1.048 54 K CA 2.690 58.992 56.287 0.026 0.000 0.926 54 K CB 0.070 32.580 32.500 0.016 0.000 0.713 54 K HN 0.246 8.423 8.250 0.082 0.122 0.444 55 S N -2.468 113.226 115.700 -0.010 0.000 2.561 55 S HA 0.142 4.599 4.470 -0.021 0.000 0.245 55 S C -0.965 173.609 174.600 -0.045 0.000 1.001 55 S CA -0.542 57.644 58.200 -0.023 0.000 1.002 55 S CB 0.323 63.513 63.200 -0.018 0.000 0.805 55 S HN -0.344 7.822 8.310 -0.002 0.143 0.458 56 N N -0.314 118.346 118.700 -0.067 0.000 2.284 56 N HA 0.129 4.815 4.740 -0.090 0.000 0.289 56 N C -1.272 174.173 175.510 -0.108 0.000 1.179 56 N CA -0.492 52.494 53.050 -0.107 0.000 0.774 56 N CB 3.065 41.444 38.487 -0.179 0.000 1.548 56 N HN -0.625 7.644 8.380 -0.057 0.077 0.473 57 N N 1.296 119.933 118.700 -0.104 0.000 3.127 57 N HA -0.093 4.606 4.740 -0.069 0.000 0.317 57 N C -0.862 174.576 175.510 -0.120 0.000 1.242 57 N CA 0.796 53.792 53.050 -0.090 0.000 1.203 57 N CB -1.345 37.099 38.487 -0.073 0.000 1.462 57 N HN 0.483 8.802 8.380 -0.102 0.000 0.546 58 G N 1.011 109.726 108.800 -0.142 0.000 2.727 58 G HA2 0.325 4.202 3.960 -0.138 0.000 0.289 58 G HA3 0.325 4.085 3.960 -0.333 0.000 0.289 58 G C -3.034 171.823 174.900 -0.072 0.000 1.418 58 G CA -1.047 43.946 45.100 -0.178 0.000 0.818 58 G HN -0.229 7.927 8.290 -0.122 0.060 0.486 59 P HA 0.225 4.673 4.420 0.047 0.000 0.274 59 P C -1.189 176.220 177.300 0.181 0.000 1.237 59 P CA -0.565 62.589 63.100 0.090 0.000 0.793 59 P CB 1.737 33.493 31.700 0.092 0.000 0.977 60 T N -0.793 113.821 114.554 0.100 0.000 3.236 60 T HA -0.018 4.385 4.350 0.087 0.000 0.265 60 T C -0.066 174.664 174.700 0.050 0.000 0.912 60 T CA 0.887 63.033 62.100 0.076 0.000 0.946 60 T CB 0.854 69.758 68.868 0.060 0.000 1.241 60 T HN 0.059 8.341 8.240 0.069 0.000 0.513 61 K N 1.776 122.207 120.400 0.052 0.000 2.319 61 K HA 0.007 4.361 4.320 0.057 0.000 0.265 61 K C 1.404 178.052 176.600 0.080 0.000 1.000 61 K CA 0.231 56.552 56.287 0.057 0.000 0.943 61 K CB 1.385 33.913 32.500 0.047 0.000 0.950 61 K HN -0.112 8.168 8.250 0.051 0.000 0.485 62 C N 3.178 122.541 119.300 0.105 0.000 2.336 62 C HA -0.286 4.332 4.460 0.263 0.000 0.275 62 C C 2.179 177.281 174.990 0.186 0.000 1.175 62 C CA 2.099 61.223 59.018 0.177 0.000 1.771 62 C CB -1.138 26.672 27.740 0.117 0.000 2.030 62 C HN 0.581 8.863 8.230 0.087 0.000 0.442 63 G N -2.455 106.414 108.800 0.116 0.000 2.990 63 G HA2 -0.079 4.124 3.960 0.132 0.000 0.206 63 G HA3 -0.079 3.925 3.960 0.074 0.000 0.206 63 G C 0.026 174.973 174.900 0.078 0.000 1.169 63 G CA 0.266 45.426 45.100 0.100 0.000 0.819 63 G HN 0.146 8.488 8.290 0.087 0.000 0.517 64 G N -2.601 106.243 108.800 0.072 0.000 3.159 64 G HA2 0.200 4.190 3.960 0.051 0.000 0.232 64 G HA3 0.200 4.193 3.960 0.056 0.000 0.232 64 G C -1.312 173.613 174.900 0.041 0.000 1.116 64 G CA -0.540 44.593 45.100 0.056 0.000 0.767 64 G HN -0.186 7.936 8.290 0.083 0.218 0.547 65 C N 0.658 119.967 119.300 0.014 0.000 2.544 65 C HA 0.146 4.557 4.460 -0.083 0.000 0.475 65 C C -0.991 173.900 174.990 -0.165 0.000 1.360 65 C CA 0.419 59.373 59.018 -0.106 0.000 2.555 65 C CB 1.097 28.708 27.740 -0.214 0.000 3.012 65 C HN 0.106 8.208 8.230 0.064 0.167 0.552 66 H N 1.705 120.790 119.070 0.025 0.000 2.722 66 H HA 0.439 5.210 4.556 0.050 -0.185 0.328 66 H C 0.850 176.202 175.328 0.040 0.000 1.067 66 H CA 0.541 56.615 56.048 0.043 0.000 1.447 66 H CB 0.282 30.076 29.762 0.053 0.000 1.469 66 H HN 0.267 8.634 8.280 0.145 0.000 0.544 67 I N 3.524 124.178 120.570 0.140 0.000 2.948 67 I HA -0.209 4.009 4.170 0.080 0.000 0.290 67 I C -0.822 175.356 176.117 0.103 0.000 1.226 67 I CA 1.011 62.372 61.300 0.102 0.000 1.413 67 I CB -0.593 37.458 38.000 0.084 0.000 1.352 67 I HN 0.468 8.756 8.210 0.131 0.000 0.597 68 K N 0.000 120.442 120.400 0.070 0.000 0.000 68 K HA 0.000 4.350 4.320 0.050 0.000 0.000 68 K CA 0.000 56.319 56.287 0.053 0.000 0.000 68 K CB 0.000 32.531 32.500 0.051 0.000 0.000 68 K HN 0.000 8.286 8.250 0.060 0.000 0.000