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 2pjh_1_A DATA FIRST_RESID 2 DATA SEQUENCE AESIIIRVQS PDGVKRITAT KRETAATFLK KVAKEFGFQN NGFSVYINRN DATA SEQUENCE KTGEITASSS KSLHLLKIKH GDLLFL 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 2 A HA 0.000 4.327 4.320 0.012 0.000 0.000 2 A C 0.000 177.598 177.584 0.023 0.000 0.000 2 A CA 0.000 52.046 52.037 0.015 0.000 0.000 2 A CB 0.000 19.009 19.000 0.015 0.000 0.000 3 E N 1.735 121.953 120.200 0.030 0.000 2.171 3 E HA 0.281 4.664 4.350 0.055 0.000 0.271 3 E C -1.160 175.476 176.600 0.059 0.000 0.916 3 E CA -0.086 56.345 56.400 0.051 0.000 0.774 3 E CB 0.947 30.680 29.700 0.054 0.000 1.128 3 E HN 0.107 8.482 8.360 0.025 0.000 0.403 4 S N 4.436 120.175 115.700 0.065 0.000 2.596 4 S HA 0.253 4.753 4.470 0.049 0.000 0.318 4 S C -0.677 173.958 174.600 0.057 0.000 1.097 4 S CA -0.874 57.358 58.200 0.053 0.000 1.080 4 S CB 1.037 64.259 63.200 0.037 0.000 0.991 4 S HN 0.364 8.716 8.310 0.069 0.000 0.471 5 I N 6.449 127.051 120.570 0.053 0.000 2.278 5 I HA 0.029 4.210 4.170 0.017 0.000 0.300 5 I C -0.169 175.960 176.117 0.020 0.000 1.174 5 I CA -0.642 60.677 61.300 0.032 0.000 1.347 5 I CB -2.557 35.465 38.000 0.037 0.000 1.473 5 I HN 0.577 8.819 8.210 0.054 0.000 0.595 6 I N 1.222 121.801 120.570 0.015 0.000 3.762 6 I HA 0.322 4.503 4.170 0.018 0.000 0.333 6 I C -0.910 175.214 176.117 0.011 0.000 1.566 6 I CA -1.483 59.826 61.300 0.015 0.000 1.129 6 I CB 0.240 38.250 38.000 0.016 0.000 1.218 6 I HN -0.495 7.724 8.210 0.014 0.000 0.456 7 I N 2.383 122.956 120.570 0.005 0.000 2.775 7 I HA -0.216 3.951 4.170 -0.005 0.000 0.290 7 I C -1.310 174.827 176.117 0.034 0.000 1.203 7 I CA 0.741 62.045 61.300 0.007 0.000 1.433 7 I CB 0.741 38.737 38.000 -0.006 0.000 1.354 7 I HN -0.545 7.585 8.210 -0.002 0.078 0.579 8 R N 7.516 128.031 120.500 0.025 0.000 2.740 8 R HA 0.629 5.138 4.340 0.056 -0.135 0.282 8 R C -1.627 174.698 176.300 0.042 0.000 0.969 8 R CA -2.026 54.094 56.100 0.034 0.000 0.918 8 R CB 3.177 33.481 30.300 0.007 0.000 1.175 8 R HN 0.121 8.395 8.270 0.007 0.000 0.464 9 V N -3.663 116.301 119.914 0.084 0.000 2.513 9 V HA 0.371 4.533 4.120 0.069 0.000 0.299 9 V C -1.407 174.721 176.094 0.056 0.000 1.035 9 V CA -2.951 59.413 62.300 0.107 0.000 0.889 9 V CB 2.104 34.075 31.823 0.248 0.000 0.988 9 V HN 0.621 8.867 8.190 0.094 0.000 0.440 10 Q N 6.286 126.082 119.800 -0.007 0.000 2.423 10 Q HA 0.129 4.446 4.340 -0.038 0.000 0.235 10 Q C -0.678 175.344 176.000 0.037 0.000 1.100 10 Q CA -0.454 55.325 55.803 -0.041 0.000 0.908 10 Q CB -0.379 28.250 28.738 -0.182 0.000 1.312 10 Q HN 0.123 8.379 8.270 -0.024 0.000 0.497 11 S N 6.487 122.235 115.700 0.080 0.000 2.687 11 S HA 0.298 4.827 4.470 0.099 0.000 0.283 11 S C -1.596 173.059 174.600 0.092 0.000 1.170 11 S CA -3.006 55.266 58.200 0.120 0.000 1.008 11 S CB -0.369 62.968 63.200 0.228 0.000 1.026 11 S HN 0.191 8.449 8.310 0.074 0.097 0.541 12 P HA -0.073 4.383 4.420 0.060 0.000 0.219 12 P C -0.538 176.806 177.300 0.073 0.000 1.146 12 P CA 1.742 64.890 63.100 0.080 0.000 0.808 12 P CB 0.336 32.091 31.700 0.093 0.000 0.779 13 D N -2.130 118.324 120.400 0.090 0.000 2.201 13 D HA 0.004 4.678 4.640 0.056 0.000 0.209 13 D C 0.605 176.936 176.300 0.052 0.000 0.961 13 D CA 1.469 55.510 54.000 0.068 0.000 0.861 13 D CB 1.149 41.993 40.800 0.074 0.000 0.997 13 D HN -0.040 8.365 8.370 0.122 0.038 0.486 14 G N -2.482 106.353 108.800 0.059 0.000 2.349 14 G HA2 0.002 3.978 3.960 0.026 0.000 0.294 14 G HA3 0.002 3.982 3.960 0.033 0.000 0.294 14 G C -2.615 172.309 174.900 0.040 0.000 1.380 14 G CA -0.383 44.740 45.100 0.038 0.000 0.811 14 G HN -0.573 7.691 8.290 0.082 0.075 0.519 15 V N 0.837 120.761 119.914 0.016 0.000 2.288 15 V HA 0.643 5.063 4.120 0.020 -0.288 0.266 15 V C -0.407 175.697 176.094 0.018 0.000 1.048 15 V CA -0.807 61.497 62.300 0.007 0.000 0.842 15 V CB 0.470 32.272 31.823 -0.036 0.000 1.064 15 V HN 0.169 8.365 8.190 0.009 0.000 0.472 16 K N 6.748 127.173 120.400 0.041 0.000 2.258 16 K HA 0.294 4.628 4.320 0.022 0.000 0.236 16 K C -1.544 175.083 176.600 0.044 0.000 1.008 16 K CA -3.527 52.781 56.287 0.035 0.000 0.869 16 K CB 2.679 35.200 32.500 0.034 0.000 1.171 16 K HN -0.320 7.968 8.250 0.063 0.000 0.447 17 R N -0.477 120.041 120.500 0.031 0.000 2.288 17 R HA 0.006 4.562 4.340 0.043 -0.191 0.330 17 R C 0.246 176.570 176.300 0.041 0.000 1.069 17 R CA 0.279 56.400 56.100 0.035 0.000 0.941 17 R CB -0.551 29.762 30.300 0.021 0.000 0.998 17 R HN 0.233 8.515 8.270 0.021 0.000 0.452 18 I N 5.300 125.913 120.570 0.072 0.000 2.720 18 I HA -0.010 4.180 4.170 0.033 0.000 0.287 18 I C 0.042 176.178 176.117 0.032 0.000 1.090 18 I CA -1.277 60.062 61.300 0.065 0.000 1.384 18 I CB 2.274 40.366 38.000 0.153 0.000 1.420 18 I HN -0.083 8.183 8.210 0.093 0.000 0.575 19 T N 6.793 121.334 114.554 -0.020 0.000 2.978 19 T HA 0.024 4.369 4.350 -0.009 0.000 0.278 19 T C -0.759 173.935 174.700 -0.009 0.000 0.945 19 T CA -0.074 62.010 62.100 -0.026 0.000 1.070 19 T CB -1.302 67.530 68.868 -0.059 0.000 0.948 19 T HN 0.151 8.359 8.240 -0.054 0.000 0.617 20 A N 7.326 130.167 122.820 0.035 0.000 2.384 20 A HA 0.576 5.029 4.320 0.069 -0.091 0.312 20 A C -1.069 176.545 177.584 0.050 0.000 1.113 20 A CA -1.225 50.853 52.037 0.069 0.000 0.779 20 A CB 3.134 22.207 19.000 0.121 0.000 1.307 20 A HN -0.425 7.746 8.150 0.034 0.000 0.436 21 T N 0.306 114.897 114.554 0.061 0.000 2.889 21 T HA 0.326 4.704 4.350 0.047 0.000 0.278 21 T C 0.203 174.950 174.700 0.079 0.000 0.995 21 T CA -1.709 60.426 62.100 0.058 0.000 0.966 21 T CB 1.008 69.908 68.868 0.053 0.000 1.237 21 T HN 0.664 9.455 8.240 0.080 -0.503 0.591 22 K N -1.361 119.093 120.400 0.090 0.000 2.097 22 K HA -0.186 4.239 4.320 0.176 0.000 0.205 22 K C 0.231 176.942 176.600 0.185 0.000 1.050 22 K CA 1.679 58.050 56.287 0.139 0.000 0.938 22 K CB 0.503 33.063 32.500 0.100 0.000 0.718 22 K HN 0.185 8.478 8.250 0.071 0.000 0.442 23 R N -1.446 119.129 120.500 0.125 0.000 2.574 23 R HA 0.199 4.640 4.340 0.168 0.000 0.288 23 R C -1.118 175.241 176.300 0.098 0.000 1.004 23 R CA -0.708 55.465 56.100 0.123 0.000 0.895 23 R CB 1.099 31.451 30.300 0.087 0.000 1.191 23 R HN -0.476 7.851 8.270 0.095 0.000 0.444 24 E N 2.418 122.681 120.200 0.105 0.000 2.388 24 E HA 0.157 4.558 4.350 0.085 0.000 0.281 24 E C -1.750 174.913 176.600 0.105 0.000 1.046 24 E CA -0.752 55.709 56.400 0.102 0.000 0.825 24 E CB 1.753 31.525 29.700 0.120 0.000 1.243 24 E HN 0.050 8.479 8.360 0.115 0.000 0.438 25 T N -1.959 112.655 114.554 0.100 0.000 2.884 25 T HA 0.310 4.710 4.350 0.084 0.000 0.277 25 T C 1.007 175.782 174.700 0.125 0.000 0.976 25 T CA -1.523 60.634 62.100 0.095 0.000 0.956 25 T CB 1.137 70.051 68.868 0.077 0.000 1.113 25 T HN -0.146 8.151 8.240 0.094 0.000 0.554 26 A N 0.339 123.225 122.820 0.109 0.000 1.933 26 A HA -0.272 4.141 4.320 0.155 0.000 0.218 26 A C 1.881 179.569 177.584 0.173 0.000 1.175 26 A CA 2.862 54.982 52.037 0.139 0.000 0.628 26 A CB -1.237 17.824 19.000 0.102 0.000 0.814 26 A HN 0.388 8.590 8.150 0.086 0.000 0.444 27 A N -2.706 120.190 122.820 0.126 0.000 1.933 27 A HA -0.201 4.188 4.320 0.114 0.000 0.218 27 A C 2.423 180.071 177.584 0.107 0.000 1.175 27 A CA 3.164 55.266 52.037 0.108 0.000 0.628 27 A CB -0.912 18.135 19.000 0.078 0.000 0.814 27 A HN 0.408 8.611 8.150 0.104 0.010 0.444 28 T N 1.204 115.827 114.554 0.115 0.000 2.777 28 T HA -0.316 4.067 4.350 0.056 0.000 0.266 28 T C 1.848 176.607 174.700 0.099 0.000 1.040 28 T CA 4.171 66.326 62.100 0.093 0.000 1.141 28 T CB -0.236 68.689 68.868 0.096 0.000 0.868 28 T HN -0.588 7.613 8.240 0.121 0.112 0.444 29 F N 3.551 123.520 119.950 0.032 0.000 2.163 29 F HA -0.254 4.281 4.527 0.014 0.000 0.297 29 F C 1.465 177.258 175.800 -0.011 0.000 1.094 29 F CA 3.875 61.890 58.000 0.025 0.000 1.290 29 F CB 0.259 39.295 39.000 0.061 0.000 1.017 29 F HN -0.645 7.761 8.300 0.315 0.083 0.483 30 L N -1.946 119.412 121.223 0.225 0.000 2.131 30 L HA -0.529 3.866 4.340 0.092 0.000 0.210 30 L C 1.885 178.761 176.870 0.011 0.000 1.092 30 L CA 3.281 58.195 54.840 0.124 0.000 0.759 30 L CB -0.471 41.694 42.059 0.178 0.000 0.903 30 L HN 0.663 8.949 8.230 0.276 0.109 0.435 31 K N -1.812 118.592 120.400 0.006 0.000 2.155 31 K HA -0.357 3.960 4.320 -0.005 0.000 0.203 31 K C 2.021 178.569 176.600 -0.087 0.000 1.052 31 K CA 3.044 59.317 56.287 -0.023 0.000 0.948 31 K CB -0.237 32.258 32.500 -0.009 0.000 0.728 31 K HN -0.310 7.854 8.250 0.039 0.110 0.448 32 K N -1.164 119.138 120.400 -0.164 0.000 2.001 32 K HA -0.303 3.906 4.320 -0.185 0.000 0.208 32 K C 2.173 178.639 176.600 -0.224 0.000 1.048 32 K CA 3.467 59.608 56.287 -0.244 0.000 0.932 32 K CB 0.119 32.362 32.500 -0.427 0.000 0.715 32 K HN -0.672 7.354 8.250 -0.162 0.126 0.437 33 V N -4.404 115.357 119.914 -0.255 0.000 2.759 33 V HA -0.293 3.887 4.120 0.100 0.000 0.256 33 V C 1.416 177.486 176.094 -0.041 0.000 1.080 33 V CA 3.378 65.614 62.300 -0.107 0.000 1.101 33 V CB -0.551 30.999 31.823 -0.454 0.000 0.698 33 V HN -0.162 7.820 8.190 -0.346 0.000 0.477 34 A N -1.360 121.426 122.820 -0.057 0.000 2.066 34 A HA -0.063 4.509 4.320 0.066 -0.212 0.218 34 A C 1.280 178.838 177.584 -0.043 0.000 1.157 34 A CA 2.454 54.491 52.037 -0.000 0.000 0.670 34 A CB -0.305 18.705 19.000 0.016 0.000 0.804 34 A HN -0.203 7.753 8.150 -0.093 0.138 0.453 35 K N -2.993 117.353 120.400 -0.089 0.000 2.306 35 K HA 0.068 4.335 4.320 -0.089 0.000 0.200 35 K C 2.007 178.502 176.600 -0.174 0.000 1.083 35 K CA 1.253 57.474 56.287 -0.111 0.000 0.959 35 K CB 0.130 32.569 32.500 -0.103 0.000 0.994 35 K HN -0.491 7.535 8.250 -0.103 0.163 0.492 36 E N -1.314 118.748 120.200 -0.230 0.000 2.047 36 E HA -0.179 3.959 4.350 -0.352 0.000 0.191 36 E C 1.587 177.848 176.600 -0.565 0.000 0.987 36 E CA 2.348 58.505 56.400 -0.404 0.000 0.799 36 E CB 0.295 29.699 29.700 -0.493 0.000 0.752 36 E HN -0.073 8.171 8.360 -0.193 0.000 0.449 37 F N -3.600 116.141 119.950 -0.349 0.000 2.717 37 F HA 0.113 4.377 4.527 -0.438 0.000 0.295 37 F C 0.913 176.332 175.800 -0.635 0.000 1.117 37 F CA 0.379 58.029 58.000 -0.584 0.000 1.361 37 F CB 1.088 39.513 39.000 -0.959 0.000 1.112 37 F HN -0.563 7.546 8.300 -0.137 0.110 0.594 38 G N -2.649 106.006 108.800 -0.241 0.000 2.160 38 G HA2 -0.417 3.726 3.960 -0.077 0.000 0.244 38 G HA3 -0.417 3.464 3.960 -0.131 0.000 0.244 38 G C -0.523 174.360 174.900 -0.029 0.000 1.022 38 G CA 0.209 45.229 45.100 -0.134 0.000 0.741 38 G HN -0.576 7.608 8.290 -0.176 0.000 0.508 39 F N -0.069 119.936 119.950 0.091 0.000 2.368 39 F HA 0.191 4.781 4.527 0.106 0.000 0.308 39 F C 0.109 175.953 175.800 0.073 0.000 1.198 39 F CA -1.522 56.536 58.000 0.097 0.000 1.130 39 F CB 1.236 40.315 39.000 0.131 0.000 1.300 39 F HN -0.499 7.740 8.300 -0.058 0.025 0.537 40 Q N 0.105 120.100 119.800 0.326 0.000 2.266 40 Q HA 0.310 4.743 4.340 0.156 0.000 0.261 40 Q C 0.812 176.927 176.000 0.192 0.000 0.985 40 Q CA -1.407 54.512 55.803 0.193 0.000 0.873 40 Q CB 2.645 31.468 28.738 0.141 0.000 1.306 40 Q HN 0.390 8.878 8.270 0.364 0.000 0.447 41 N N 5.951 124.737 118.700 0.144 0.000 2.289 41 N HA -0.288 4.564 4.740 0.187 0.000 0.184 41 N C -0.308 175.280 175.510 0.131 0.000 1.016 41 N CA 2.688 55.825 53.050 0.146 0.000 0.872 41 N CB -0.536 38.014 38.487 0.105 0.000 0.973 41 N HN 0.491 8.941 8.380 0.116 0.000 0.433 42 N N -2.266 116.495 118.700 0.101 0.000 2.268 42 N HA 0.026 4.806 4.740 0.067 0.000 0.204 42 N C -0.428 175.117 175.510 0.058 0.000 1.124 42 N CA 0.211 53.303 53.050 0.071 0.000 0.838 42 N CB -0.064 38.455 38.487 0.053 0.000 0.994 42 N HN -0.021 8.388 8.380 0.099 0.031 0.489 43 G N -1.598 107.251 108.800 0.082 0.000 2.831 43 G HA2 0.112 4.071 3.960 -0.001 0.000 0.200 43 G HA3 0.112 4.097 3.960 0.041 0.000 0.200 43 G C -1.353 173.544 174.900 -0.005 0.000 1.130 43 G CA 0.008 45.127 45.100 0.032 0.000 0.678 43 G HN -0.216 7.946 8.290 0.129 0.205 0.795 44 F N 3.915 123.812 119.950 -0.088 0.000 2.571 44 F HA -0.154 4.182 4.527 -0.318 0.000 0.384 44 F C -1.397 174.365 175.800 -0.063 0.000 1.058 44 F CA 0.904 58.821 58.000 -0.137 0.000 1.200 44 F CB 0.762 39.761 39.000 -0.001 0.000 1.077 44 F HN -0.070 8.384 8.300 0.257 0.000 0.558 45 S N 6.797 122.090 115.700 -0.678 0.000 2.475 45 S HA 0.187 4.526 4.470 -0.219 0.000 0.298 45 S C -1.110 173.135 174.600 -0.592 0.000 1.119 45 S CA -0.995 56.939 58.200 -0.444 0.000 1.085 45 S CB 1.867 64.888 63.200 -0.299 0.000 1.028 45 S HN -0.028 7.747 8.310 -0.891 0.000 0.489 46 V N 4.592 124.366 119.914 -0.233 0.000 2.406 46 V HA 0.025 4.027 4.120 -0.197 0.000 0.272 46 V C -1.785 174.316 176.094 0.012 0.000 1.043 46 V CA -0.011 62.220 62.300 -0.116 0.000 0.915 46 V CB 0.550 32.368 31.823 -0.008 0.000 0.988 46 V HN 0.199 8.320 8.190 -0.115 0.000 0.466 47 Y N 5.708 125.925 120.300 -0.138 0.000 2.442 47 Y HA 0.322 4.817 4.550 -0.092 0.000 0.344 47 Y C -1.616 174.281 175.900 -0.005 0.000 0.976 47 Y CA -0.356 57.693 58.100 -0.086 0.000 1.040 47 Y CB 3.860 42.261 38.460 -0.098 0.000 1.228 47 Y HN 0.187 8.492 8.280 0.042 0.000 0.451 48 I N 0.999 121.419 120.570 -0.251 0.000 3.569 48 I HA 0.391 4.825 4.170 0.171 -0.161 0.334 48 I C -1.967 174.008 176.117 -0.237 0.000 1.570 48 I CA -1.119 60.137 61.300 -0.073 0.000 1.082 48 I CB -0.088 37.850 38.000 -0.104 0.000 1.323 48 I HN 0.070 7.893 8.210 -0.645 0.000 0.489 49 N N -0.238 118.217 118.700 -0.408 0.000 2.825 49 N HA 0.157 4.278 4.740 -1.032 0.000 0.253 49 N C -1.717 173.446 175.510 -0.578 0.000 1.426 49 N CA -1.107 51.534 53.050 -0.681 0.000 0.851 49 N CB 2.831 41.047 38.487 -0.451 0.000 1.470 49 N HN -0.571 7.649 8.380 -0.162 0.063 0.517 50 R N -0.205 119.914 120.500 -0.635 0.000 2.716 50 R HA -0.093 4.155 4.340 -0.154 0.000 0.202 50 R C -0.739 175.539 176.300 -0.037 0.000 1.114 50 R CA 0.429 56.371 56.100 -0.262 0.000 1.084 50 R CB 0.416 30.602 30.300 -0.190 0.000 1.282 50 R HN 0.077 7.953 8.270 -0.657 0.000 0.506 51 N N -3.311 115.371 118.700 -0.031 0.000 2.771 51 N HA -0.211 4.512 4.740 -0.028 0.000 0.249 51 N C 0.197 175.662 175.510 -0.075 0.000 1.069 51 N CA 0.704 53.736 53.050 -0.030 0.000 0.688 51 N CB -0.841 37.639 38.487 -0.011 0.000 0.928 51 N HN 0.229 8.594 8.380 -0.026 0.000 0.551 52 K N 0.403 120.761 120.400 -0.070 0.000 2.113 52 K HA -0.302 4.118 4.320 -0.197 -0.218 0.208 52 K C 1.728 178.248 176.600 -0.133 0.000 1.047 52 K CA 2.917 59.133 56.287 -0.119 0.000 0.928 52 K CB -0.069 32.398 32.500 -0.056 0.000 0.716 52 K HN 0.238 8.471 8.250 -0.028 0.000 0.446 53 T N -2.636 111.866 114.554 -0.086 0.000 2.951 53 T HA -0.143 4.158 4.350 -0.081 0.000 0.268 53 T C 1.585 176.232 174.700 -0.087 0.000 1.073 53 T CA 2.427 64.481 62.100 -0.077 0.000 1.134 53 T CB -0.336 68.503 68.868 -0.048 0.000 0.884 53 T HN -0.140 8.051 8.240 -0.062 0.012 0.479 54 G N 0.423 109.168 108.800 -0.091 0.000 2.813 54 G HA2 -0.016 3.907 3.960 -0.063 0.000 0.209 54 G HA3 -0.016 3.910 3.960 -0.057 0.000 0.209 54 G C 0.403 175.229 174.900 -0.124 0.000 1.150 54 G CA 0.476 45.528 45.100 -0.080 0.000 0.785 54 G HN -0.129 7.954 8.290 -0.088 0.155 0.535 55 E N 1.215 121.283 120.200 -0.220 0.000 2.347 55 E HA -0.217 3.920 4.350 -0.356 0.000 0.196 55 E C 0.130 176.607 176.600 -0.205 0.000 1.008 55 E CA 0.597 56.798 56.400 -0.332 0.000 0.852 55 E CB 0.184 29.570 29.700 -0.523 0.000 0.783 55 E HN -0.611 7.434 8.360 -0.216 0.186 0.505 56 I N 0.629 121.111 120.570 -0.146 0.000 2.357 56 I HA -0.172 3.930 4.170 -0.113 0.000 0.300 56 I C 0.573 176.643 176.117 -0.078 0.000 1.159 56 I CA 0.829 62.066 61.300 -0.105 0.000 1.339 56 I CB -2.128 35.822 38.000 -0.084 0.000 1.458 56 I HN -0.794 7.287 8.210 -0.140 0.045 0.577 57 T N 7.262 121.773 114.554 -0.073 0.000 12.380 57 T HA -0.538 3.784 4.350 -0.048 0.000 0.415 57 T C 0.465 175.140 174.700 -0.041 0.000 1.471 57 T CA 4.013 66.083 62.100 -0.051 0.000 2.420 57 T CB -1.835 67.009 68.868 -0.041 0.000 2.818 57 T HN 0.343 8.531 8.240 -0.086 0.000 0.798 58 A N 1.112 123.906 122.820 -0.043 0.000 2.076 58 A HA -0.248 4.058 4.320 -0.024 0.000 0.220 58 A C 0.652 178.226 177.584 -0.016 0.000 1.160 58 A CA 1.942 53.961 52.037 -0.030 0.000 0.653 58 A CB -0.161 18.820 19.000 -0.032 0.000 0.801 58 A HN 0.007 8.010 8.150 -0.052 0.115 0.455 59 S N -2.631 113.057 115.700 -0.020 0.000 2.642 59 S HA 0.025 4.529 4.470 0.057 0.000 0.309 59 S C -0.613 174.005 174.600 0.030 0.000 1.125 59 S CA -0.051 58.169 58.200 0.034 0.000 1.055 59 S CB -0.398 62.830 63.200 0.047 0.000 1.157 59 S HN -0.470 7.769 8.310 -0.051 0.041 0.513 60 S N 4.612 120.322 115.700 0.017 0.000 2.602 60 S HA 0.148 4.619 4.470 0.002 0.000 0.240 60 S C -0.058 174.540 174.600 -0.004 0.000 0.992 60 S CA -0.619 57.583 58.200 0.002 0.000 0.971 60 S CB 0.316 63.510 63.200 -0.010 0.000 0.855 60 S HN 0.046 8.364 8.310 0.013 0.000 0.481 61 S N 3.692 119.394 115.700 0.005 0.000 2.589 61 S HA 0.004 4.451 4.470 -0.038 0.000 0.265 61 S C -1.044 173.530 174.600 -0.043 0.000 1.342 61 S CA 0.406 58.588 58.200 -0.030 0.000 1.005 61 S CB 0.764 63.934 63.200 -0.049 0.000 0.909 61 S HN -0.552 7.703 8.310 0.034 0.076 0.555 62 K N 2.030 122.386 120.400 -0.073 0.000 2.211 62 K HA 0.091 4.375 4.320 -0.061 0.000 0.275 62 K C -0.037 176.501 176.600 -0.103 0.000 1.024 62 K CA -0.686 55.550 56.287 -0.084 0.000 0.887 62 K CB 0.853 33.287 32.500 -0.111 0.000 1.084 62 K HN 0.198 8.398 8.250 -0.083 0.000 0.463 63 S N 3.279 118.928 115.700 -0.084 0.000 2.754 63 S HA -0.151 4.247 4.470 -0.119 0.000 0.223 63 S C -0.077 174.479 174.600 -0.073 0.000 0.951 63 S CA 1.059 59.206 58.200 -0.089 0.000 0.954 63 S CB -0.107 63.053 63.200 -0.067 0.000 0.780 63 S HN 0.528 8.802 8.310 -0.061 0.000 0.509 64 L N 0.507 121.674 121.223 -0.093 0.000 2.895 64 L HA 0.160 4.487 4.340 -0.023 0.000 0.168 64 L C 1.601 178.421 176.870 -0.083 0.000 1.252 64 L CA -0.363 54.428 54.840 -0.082 0.000 1.305 64 L CB 0.083 42.061 42.059 -0.135 0.000 2.208 64 L HN -0.734 7.300 8.230 -0.116 0.126 0.503 65 H N -1.837 117.224 119.070 -0.015 0.000 2.561 65 H HA -0.173 4.374 4.556 -0.015 0.000 0.278 65 H C 0.653 175.969 175.328 -0.021 0.000 1.014 65 H CA 2.201 58.240 56.048 -0.015 0.000 1.211 65 H CB -0.126 29.631 29.762 -0.009 0.000 1.365 65 H HN 0.169 8.415 8.280 -0.056 0.000 0.594 66 L N -0.418 120.608 121.223 -0.328 0.000 1.994 66 L HA -0.188 4.066 4.340 -0.145 0.000 0.208 66 L C 0.520 177.333 176.870 -0.095 0.000 1.071 66 L CA 2.204 56.922 54.840 -0.204 0.000 0.745 66 L CB 0.071 41.991 42.059 -0.231 0.000 0.892 66 L HN -0.123 7.754 8.230 -0.462 0.076 0.431 67 L N -5.477 115.685 121.223 -0.102 0.000 2.341 67 L HA -0.109 4.178 4.340 -0.088 0.000 0.214 67 L C -0.429 176.406 176.870 -0.059 0.000 1.115 67 L CA 0.058 54.843 54.840 -0.092 0.000 0.820 67 L CB 0.646 42.627 42.059 -0.129 0.000 0.944 67 L HN -0.677 7.478 8.230 -0.125 0.000 0.452 68 K N -2.936 117.446 120.400 -0.030 0.000 6.228 68 K HA -0.401 3.935 4.320 0.026 0.000 0.581 68 K C -1.194 175.398 176.600 -0.014 0.000 1.437 68 K CA 0.353 56.640 56.287 -0.000 0.000 1.549 68 K CB -1.578 30.926 32.500 0.007 0.000 1.807 68 K HN -0.707 7.412 8.250 -0.033 0.112 0.358 69 I N 1.975 122.540 120.570 -0.009 0.000 2.371 69 I HA -0.105 4.047 4.170 -0.030 0.000 0.290 69 I C 0.120 176.246 176.117 0.015 0.000 1.028 69 I CA -0.048 61.244 61.300 -0.014 0.000 1.345 69 I CB 0.100 38.085 38.000 -0.026 0.000 1.407 69 I HN 0.159 8.371 8.210 0.003 0.000 0.501 70 K N 5.493 125.903 120.400 0.018 0.000 2.102 70 K HA 0.020 4.376 4.320 0.060 0.000 0.244 70 K C 0.002 176.648 176.600 0.075 0.000 1.021 70 K CA -1.053 55.264 56.287 0.050 0.000 0.913 70 K CB 0.917 33.443 32.500 0.043 0.000 1.062 70 K HN 0.020 8.518 8.250 0.003 -0.246 0.485 71 H N 1.397 120.470 119.070 0.006 0.000 3.198 71 H HA -0.173 4.388 4.556 0.009 0.000 0.255 71 H C 0.025 175.361 175.328 0.014 0.000 1.729 71 H CA 0.836 56.890 56.048 0.010 0.000 1.495 71 H CB -1.485 28.285 29.762 0.013 0.000 1.807 71 H HN 0.403 8.796 8.280 0.188 0.000 0.554 72 G N 6.346 115.060 108.800 -0.143 0.000 2.192 72 G HA2 -0.242 3.620 3.960 -0.164 0.000 0.152 72 G HA3 -0.242 3.659 3.960 -0.100 0.000 0.152 72 G C -1.120 173.753 174.900 -0.045 0.000 1.057 72 G CA -0.523 44.504 45.100 -0.122 0.000 0.748 72 G HN -0.235 7.954 8.290 -0.106 0.038 0.488 73 D N 0.957 121.336 120.400 -0.036 0.000 2.425 73 D HA -0.040 4.615 4.640 0.025 0.000 0.247 73 D C 0.279 176.582 176.300 0.004 0.000 1.147 73 D CA 0.893 54.893 54.000 -0.000 0.000 0.879 73 D CB 1.014 41.810 40.800 -0.007 0.000 1.179 73 D HN -0.515 7.824 8.370 -0.053 0.000 0.456 74 L N 0.951 122.205 121.223 0.051 0.000 2.367 74 L HA -0.017 4.309 4.340 -0.022 0.000 0.275 74 L C 0.114 177.035 176.870 0.085 0.000 1.129 74 L CA -0.307 54.537 54.840 0.007 0.000 0.839 74 L CB 0.453 42.450 42.059 -0.103 0.000 1.133 74 L HN 0.075 8.359 8.230 0.090 0.000 0.453 75 L N 1.855 123.097 121.223 0.031 0.000 2.261 75 L HA 0.272 4.906 4.340 0.186 -0.182 0.289 75 L C -0.440 176.496 176.870 0.109 0.000 1.059 75 L CA -1.021 53.888 54.840 0.115 0.000 0.816 75 L CB -0.064 42.050 42.059 0.091 0.000 1.191 75 L HN 0.318 8.546 8.230 -0.004 0.000 0.431 76 F N 4.525 124.508 119.950 0.055 0.000 2.439 76 F HA 0.056 4.613 4.527 0.051 0.000 0.356 76 F C -0.957 174.868 175.800 0.040 0.000 1.161 76 F CA 0.562 58.598 58.000 0.061 0.000 1.151 76 F CB -1.008 38.043 39.000 0.084 0.000 1.222 76 F HN -0.416 8.276 8.300 0.653 0.000 0.558 77 L N 0.000 121.296 121.223 0.121 0.000 2.949 77 L HA 0.000 4.353 4.340 0.022 0.000 0.249 77 L CA 0.000 54.871 54.840 0.052 0.000 0.813 77 L CB 0.000 42.083 42.059 0.041 0.000 0.961 77 L HN 0.000 8.267 8.230 0.062 0.000 0.502